structural features contributing: Topics by Science.gov

Sample records for structural features contributing

Improving link prediction in complex networks by adaptively exploiting multiple structural features of networks

NASA Astrophysics Data System (ADS)

Ma, Chuang; Bao, Zhong-Kui; Zhang, Hai-Feng

2017-10-01

So far, many network-structure-based link prediction methods have been proposed. However, these methods only highlight one or two structural features of networks, and then use the methods to predict missing links in different networks. The performances of these existing methods are not always satisfied in all cases since each network has its unique underlying structural features. In this paper, by analyzing different real networks, we find that the structural features of different networks are remarkably different. In particular, even in the same network, their inner structural features are utterly different. Therefore, more structural features should be considered. However, owing to the remarkably different structural features, the contributions of different features are hard to be given in advance. Inspired by these facts, an adaptive fusion model regarding link prediction is proposed to incorporate multiple structural features. In the model, a logistic function combing multiple structural features is defined, then the weight of each feature in the logistic function is adaptively determined by exploiting the known structure information. Last, we use the "learnt" logistic function to predict the connection probabilities of missing links. According to our experimental results, we find that the performance of our adaptive fusion model is better than many similarity indices.
Prediction of Protein-Protein Interaction Sites by Random Forest Algorithm with mRMR and IFS

PubMed Central

Li, Bi-Qing; Feng, Kai-Yan; Chen, Lei; Huang, Tao; Cai, Yu-Dong

2012-01-01

Prediction of protein-protein interaction (PPI) sites is one of the most challenging problems in computational biology. Although great progress has been made by employing various machine learning approaches with numerous characteristic features, the problem is still far from being solved. In this study, we developed a novel predictor based on Random Forest (RF) algorithm with the Minimum Redundancy Maximal Relevance (mRMR) method followed by incremental feature selection (IFS). We incorporated features of physicochemical/biochemical properties, sequence conservation, residual disorder, secondary structure and solvent accessibility. We also included five 3D structural features to predict protein-protein interaction sites and achieved an overall accuracy of 0.672997 and MCC of 0.347977. Feature analysis showed that 3D structural features such as Depth Index (DPX) and surface curvature (SC) contributed most to the prediction of protein-protein interaction sites. It was also shown via site-specific feature analysis that the features of individual residues from PPI sites contribute most to the determination of protein-protein interaction sites. It is anticipated that our prediction method will become a useful tool for identifying PPI sites, and that the feature analysis described in this paper will provide useful insights into the mechanisms of interaction. PMID:22937126
Comparison of riparian and upland forest stand structure and fuel loads in beetle infested watersheds, southern Rocky Mountains

Treesearch

Kathleen A. Dwire; Robert Hubbard; Roberto Bazan

2015-01-01

Extensive outbreaks of mountain pine beetle (MPB), spruce beetle (SB), and other insects are altering forest stand structure throughout western North America, and thereby contributing to the heterogeneity of fuel distribution. In forested watersheds, conifer-dominated riparian forests frequently occur as narrow linear features in the landscape mosaic and contribute to...
Origin of the Hadži ABC structure: An ab initio study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Van Hoozen, Brian L.; Petersen, Poul B.

2015-11-14

Medium and strong hydrogen bonds are well known to give rise to broad features in the vibrational spectrum often spanning several hundred wavenumbers. In some cases, these features can span over 1000 cm{sup −1} and even contain multiple broad peaks. One class of strongly hydrogen-bonded dimers that includes many different phosphinic, phosphoric, sulfinic, and selenic acid homodimers exhibits a three-peaked structure over 1500 cm{sup −1} broad. This unusual feature is often referred to as the Hadži ABC structure. The origin of this feature has been debated since its discovery in the 1950s. Only a couple of theoretical studies have attemptedmore » to interpret the origin of this feature; however, no previous study has been able to reproduce this feature from first principles. Here, we present the first ab initio calculation of the Hadži ABC structure. Using a reduced dimensionality calculation that includes four vibrational modes, we are able to reproduce the three-peak structure and much of the broadness of the feature. Our results indicate that Fermi resonances of the in-plane bend, out-of-plane bend, and combination of these bends play significant roles in explaining this feature. Much of the broadness of the feature and the ability of the OH stretch mode to couple with many overtone bending modes are captured by including an adiabatically separated dimer stretch mode in the model. This mode modulates the distance between the monomer units and accordingly the strength of the hydrogen-bonds causing the OH stretch frequency to shift from 2000 to 3000 cm{sup −1}. Using this model, we were also able to reproduce the vibrational spectrum of the deuterated isotopologue which consists of a single 500 cm{sup −1} broad feature. Whereas previous empirical studies have asserted that Fermi resonances contribute very little to this feature, our study indicates that while not appearing as a separate peak, a Fermi resonance of the in-plane bend contributes substantially to the feature.« less
Blue gum gaming machine: an evaluation of responsible gambling features.

PubMed

Blaszczynski, Alexander; Gainsbury, Sally; Karlov, Lisa

2014-09-01

Structural characteristics of gaming machines contribute to persistence in play and excessive losses. The purpose of this study was to evaluate the effectiveness of five proposed responsible gaming features: responsible gaming messages; a bank meter quarantining winnings until termination of play; alarm clock facilitating setting time-reminders; demo mode allowing play without money; and a charity donation feature where residual amounts can be donated rather than played to zero credits. A series of ten modified gaming machines were located in five Australian gambling venues. The sample comprised 300 patrons attending the venue and who played the gaming machines. Participants completed a structured interview eliciting gambling and socio-demographic data and information on their perceptions and experience of play on the index machines. Results showed that one-quarter of participants considered that these features would contribute to preventing recreational gamblers from developing problems. Just under half of the participants rated these effects to be at least moderate or significant. The promising results suggest that further refinements to several of these features could represent a modest but effective approach to minimising excessive gambling on gaming machines.
Structural features based genome-wide characterization and prediction of nucleosome organization

PubMed Central

2012-01-01

Background Nucleosome distribution along chromatin dictates genomic DNA accessibility and thus profoundly influences gene expression. However, the underlying mechanism of nucleosome formation remains elusive. Here, taking a structural perspective, we systematically explored nucleosome formation potential of genomic sequences and the effect on chromatin organization and gene expression in S. cerevisiae. Results We analyzed twelve structural features related to flexibility, curvature and energy of DNA sequences. The results showed that some structural features such as DNA denaturation, DNA-bending stiffness, Stacking energy, Z-DNA, Propeller twist and free energy, were highly correlated with in vitro and in vivo nucleosome occupancy. Specifically, they can be classified into two classes, one positively and the other negatively correlated with nucleosome occupancy. These two kinds of structural features facilitated nucleosome binding in centromere regions and repressed nucleosome formation in the promoter regions of protein-coding genes to mediate transcriptional regulation. Based on these analyses, we integrated all twelve structural features in a model to predict more accurately nucleosome occupancy in vivo than the existing methods that mainly depend on sequence compositional features. Furthermore, we developed a novel approach, named DLaNe, that located nucleosomes by detecting peaks of structural profiles, and built a meta predictor to integrate information from different structural features. As a comparison, we also constructed a hidden Markov model (HMM) to locate nucleosomes based on the profiles of these structural features. The result showed that the meta DLaNe and HMM-based method performed better than the existing methods, demonstrating the power of these structural features in predicting nucleosome positions. Conclusions Our analysis revealed that DNA structures significantly contribute to nucleosome organization and influence chromatin structure and gene expression regulation. The results indicated that our proposed methods are effective in predicting nucleosome occupancy and positions and that these structural features are highly predictive of nucleosome organization. The implementation of our DLaNe method based on structural features is available online. PMID:22449207
“Addition” and “Subtraction”: Selectivity Design for Type II Maternal Embryonic Leucine Zipper Kinase Inhibitors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Xin; Giraldes, John; Sprague, Elizabeth R.

2017-02-17

While adding the structural features that are more favored by on-target activity is the more common strategy in selectivity optimization, the opposite strategy of subtracting the structural features that contribute more to off-target activity can also be very effective. Reported here is our successful effort of improving the kinase selectivity of type II maternal embryonic leucine zipper kinase inhibitors by applying these two complementary approaches together, which clearly demonstrates the powerful synergy between them.
Determination of Structural Parameters from EXAFS (Extended X-Ray Absorption Fine Structure): Application to Solutions and Catalysts.

DTIC Science & Technology

1984-05-23

the disorder was accurately known. Inverse Transform To isolate the EAFS contribution due to a single feature in the Fourier transform, the inverse ...is associated with setting the "fold" components to 27 zero in r-space. An inverse transform (real part) of the major feature of the Fig. 4 Fourier...phase of the resulting inverse transform represents only any differences between the material being studied and the reference. This residual is
Linguistic feature analysis for protein interaction extraction

PubMed Central

2009-01-01

Background The rapid growth of the amount of publicly available reports on biomedical experimental results has recently caused a boost of text mining approaches for protein interaction extraction. Most approaches rely implicitly or explicitly on linguistic, i.e., lexical and syntactic, data extracted from text. However, only few attempts have been made to evaluate the contribution of the different feature types. In this work, we contribute to this evaluation by studying the relative importance of deep syntactic features, i.e., grammatical relations, shallow syntactic features (part-of-speech information) and lexical features. For this purpose, we use a recently proposed approach that uses support vector machines with structured kernels. Results Our results reveal that the contribution of the different feature types varies for the different data sets on which the experiments were conducted. The smaller the training corpus compared to the test data, the more important the role of grammatical relations becomes. Moreover, deep syntactic information based classifiers prove to be more robust on heterogeneous texts where no or only limited common vocabulary is shared. Conclusion Our findings suggest that grammatical relations play an important role in the interaction extraction task. Moreover, the net advantage of adding lexical and shallow syntactic features is small related to the number of added features. This implies that efficient classifiers can be built by using only a small fraction of the features that are typically being used in recent approaches. PMID:19909518
Character-Defining Features of Contributing Buildings and Structures in the Fort Gordon, Georgia, Signal School Campus Historic District

DTIC Science & Technology

2016-07-01

conditioning CRM Cultural Resources Manager DPW Directorate of Public Works ERDC- CERL Engineer Research and Development Center – Construction Engineering...the interior character-defining features are unknown, but for undertakings that effect the interior the Cultural Resources Man- ager ( CRM ) should use...to the interior; the interior character-defining features are unknown but for undertakings that effect the interior, the CRM should use examples from
Conceptual Structure within and between Modalities

PubMed Central

Dilkina, Katia; Lambon Ralph, Matthew A.

2012-01-01

Current views of semantic memory share the assumption that conceptual representations are based on multimodal experience, which activates distinct modality-specific brain regions. This proposition is widely accepted, yet little is known about how each modality contributes to conceptual knowledge and how the structure of this contribution varies across these multiple information sources. We used verbal feature lists, features from drawings, and verbal co-occurrence statistics from latent semantic analysis to examine the informational structure in four domains of knowledge: perceptual, functional, encyclopedic, and verbal. The goals of the analysis were three-fold: (1) to assess the structure within individual modalities; (2) to compare structures between modalities; and (3) to assess the degree to which concepts organize categorically or randomly. Our results indicated significant and unique structure in all four modalities: perceptually, concepts organize based on prominent features such as shape, size, color, and parts; functionally, they group based on use and interaction; encyclopedically, they arrange based on commonality in location or behavior; and verbally, they group associatively or relationally. Visual/perceptual knowledge gives rise to the strongest hierarchical organization and is closest to classic taxonomic structure. Information is organized somewhat similarly in the perceptual and encyclopedic domains, which differs significantly from the structure in the functional and verbal domains. Notably, the verbal modality has the most unique organization, which is not at all categorical but also not random. The idiosyncrasy and complexity of conceptual structure across modalities raise the question of how all of these modality-specific experiences are fused together into coherent, multifaceted yet unified concepts. Accordingly, both methodological and theoretical implications of the present findings are discussed. PMID:23293593
A general representation scheme for crystalline solids based on Voronoi-tessellation real feature values and atomic property data

PubMed Central

Jalem, Randy; Nakayama, Masanobu; Noda, Yusuke; Le, Tam; Takeuchi, Ichiro; Tateyama, Yoshitaka; Yamazaki, Hisatsugu

2018-01-01

Abstract Increasing attention has been paid to materials informatics approaches that promise efficient and fast discovery and optimization of functional inorganic materials. Technical breakthrough is urgently requested to advance this field and efforts have been made in the development of materials descriptors to encode or represent characteristics of crystalline solids, such as chemical composition, crystal structure, electronic structure, etc. We propose a general representation scheme for crystalline solids that lifts restrictions on atom ordering, cell periodicity, and system cell size based on structural descriptors of directly binned Voronoi-tessellation real feature values and atomic/chemical descriptors based on the electronegativity of elements in the crystal. Comparison was made vs. radial distribution function (RDF) feature vector, in terms of predictive accuracy on density functional theory (DFT) material properties: cohesive energy (CE), density (d), electronic band gap (BG), and decomposition energy (Ed). It was confirmed that the proposed feature vector from Voronoi real value binning generally outperforms the RDF-based one for the prediction of aforementioned properties. Together with electronegativity-based features, Voronoi-tessellation features from a given crystal structure that are derived from second-nearest neighbor information contribute significantly towards prediction. PMID:29707064
A general representation scheme for crystalline solids based on Voronoi-tessellation real feature values and atomic property data.

PubMed

Jalem, Randy; Nakayama, Masanobu; Noda, Yusuke; Le, Tam; Takeuchi, Ichiro; Tateyama, Yoshitaka; Yamazaki, Hisatsugu

2018-01-01

Increasing attention has been paid to materials informatics approaches that promise efficient and fast discovery and optimization of functional inorganic materials. Technical breakthrough is urgently requested to advance this field and efforts have been made in the development of materials descriptors to encode or represent characteristics of crystalline solids, such as chemical composition, crystal structure, electronic structure, etc. We propose a general representation scheme for crystalline solids that lifts restrictions on atom ordering, cell periodicity, and system cell size based on structural descriptors of directly binned Voronoi-tessellation real feature values and atomic/chemical descriptors based on the electronegativity of elements in the crystal. Comparison was made vs. radial distribution function (RDF) feature vector, in terms of predictive accuracy on density functional theory (DFT) material properties: cohesive energy (CE), density ( d ), electronic band gap (BG), and decomposition energy (Ed). It was confirmed that the proposed feature vector from Voronoi real value binning generally outperforms the RDF-based one for the prediction of aforementioned properties. Together with electronegativity-based features, Voronoi-tessellation features from a given crystal structure that are derived from second-nearest neighbor information contribute significantly towards prediction.
Prediction of active sites of enzymes by maximum relevance minimum redundancy (mRMR) feature selection.

PubMed

Gao, Yu-Fei; Li, Bi-Qing; Cai, Yu-Dong; Feng, Kai-Yan; Li, Zhan-Dong; Jiang, Yang

2013-01-27

Identification of catalytic residues plays a key role in understanding how enzymes work. Although numerous computational methods have been developed to predict catalytic residues and active sites, the prediction accuracy remains relatively low with high false positives. In this work, we developed a novel predictor based on the Random Forest algorithm (RF) aided by the maximum relevance minimum redundancy (mRMR) method and incremental feature selection (IFS). We incorporated features of physicochemical/biochemical properties, sequence conservation, residual disorder, secondary structure and solvent accessibility to predict active sites of enzymes and achieved an overall accuracy of 0.885687 and MCC of 0.689226 on an independent test dataset. Feature analysis showed that every category of the features except disorder contributed to the identification of active sites. It was also shown via the site-specific feature analysis that the features derived from the active site itself contributed most to the active site determination. Our prediction method may become a useful tool for identifying the active sites and the key features identified by the paper may provide valuable insights into the mechanism of catalysis.
Strong nonadditivity as a key structure-activity relationship feature: distinguishing structural changes from assay artifacts.

PubMed

Kramer, Christian; Fuchs, Julian E; Liedl, Klaus R

2015-03-23

Nonadditivity in protein-ligand affinity data represents highly instructive structure-activity relationship (SAR) features that indicate structural changes and have the potential to guide rational drug design. At the same time, nonadditivity is a challenge for both basic SAR analysis as well as many ligand-based data analysis techniques such as Free-Wilson Analysis and Matched Molecular Pair analysis, since linear substituent contribution models inherently assume additivity and thus do not work in such cases. While structural causes for nonadditivity have been analyzed anecdotally, no systematic approaches to interpret and use nonadditivity prospectively have been developed yet. In this contribution, we lay the statistical framework for systematic analysis of nonadditivity in a SAR series. First, we develop a general metric to quantify nonadditivity. Then, we demonstrate the non-negligible impact of experimental uncertainty that creates apparent nonadditivity, and we introduce techniques to handle experimental uncertainty. Finally, we analyze public SAR data sets for strong nonadditivity and use recourse to the original publications and available X-ray structures to find structural explanations for the nonadditivity observed. We find that all cases of strong nonadditivity (ΔΔpKi and ΔΔpIC50 > 2.0 log units) with sufficient structural information to generate reasonable hypothesis involve changes in binding mode. With the appropriate statistical basis, nonadditivity analysis offers a variety of new attempts for various areas in computer-aided drug design, including the validation of scoring functions and free energy perturbation approaches, binding pocket classification, and novel features in SAR analysis tools.
Ab initio calculation of the ion feature in x-ray Thomson scattering.

PubMed

Plagemann, Kai-Uwe; Rüter, Hannes R; Bornath, Thomas; Shihab, Mohammed; Desjarlais, Michael P; Fortmann, Carsten; Glenzer, Siegfried H; Redmer, Ronald

2015-07-01

The spectrum of x-ray Thomson scattering is proportional to the dynamic structure factor. An important contribution is the ion feature which describes elastic scattering of x rays off electrons. We apply an ab initio method for the calculation of the form factor of bound electrons, the slope of the screening cloud of free electrons, and the ion-ion structure factor in warm dense beryllium. With the presented method we can calculate the ion feature from first principles. These results will facilitate a better understanding of x-ray scattering in warm dense matter and an accurate measurement of ion temperatures which would allow determining nonequilibrium conditions, e.g., along shock propagation.
Structures data collection for The National Map using volunteered geographic information

USGS Publications Warehouse

Poore, Barbara S.; Wolf, Eric B.; Korris, Erin M.; Walter, Jennifer L.; Matthews, Greg D.

2012-01-01

The U.S. Geological Survey (USGS) has historically sponsored volunteered data collection projects to enhance its topographic paper and digital map products. This report describes one phase of an ongoing project to encourage volunteers to contribute data to The National Map using online editing tools. The USGS recruited students studying geographic information systems (GIS) at the University of Colorado Denver and the University of Denver in the spring of 2011 to add data on structures - manmade features such as schools, hospitals, and libraries - to four quadrangles covering metropolitan Denver. The USGS customized a version of the online Potlatch editor created by the OpenStreetMap project and populated it with 30 structure types drawn from the Geographic Names Information System (GNIS), a USGS database of geographic features. The students corrected the location and attributes of these points and added information on structures that were missing. There were two rounds of quality control. Student volunteers reviewed each point, and an in-house review of each point by the USGS followed. Nine-hundred and thirty-eight structure points were initially downloaded from the USGS database. Editing and quality control resulted in 1,214 structure points that were subsequently added to The National Map. A post-project analysis of the data shows that after student edit and peer review, 92 percent of the points contributed by volunteers met National Map Accuracy Standards for horizontal accuracy. Lessons from this project will be applied to later phases. These include: simplifying editing tasks and the user interfaces, stressing to volunteers the importance of adding structures that are missing, and emphasizing the importance of conforming to editorial guidelines for formatting names and addresses of structures. The next phase of the project will encompass the entire State of Colorado and will allow any citizen to contribute structures data. Volunteers will benefit from this project by engaging with their local geography and contributing to a national resource of topographic information that remains in the public domain for anyone to download.
Molecular modeling of the human sperm associated antigen 11 B (SPAG11B) proteins.

PubMed

Narmadha, Ganapathy; Yenugu, Suresh

2015-04-01

Antimicrobial proteins and peptides are ubiquitous in nature with diverse structural and biological properties. Among them, the human beta-defensins are known to contribute to the innate immune response. Besides the defensins, a number of defensin-like proteins and peptides are expressed in many organ systems including the male reproductive system. Some of the protein isoforms encoded by the sperm associated antigen 11B (SPAG11) gene in humans are beta-defensin-like and exhibit structure dependent and salt tolerant antimicrobial activity, besides contributing to sperm maturation. Though some of the functional roles of these proteins are reported, the structural and molecular features that contribute to their antimicrobial activity is not yet reported. In this study, using in silico tools, we report the three dimensional structure of the human SPAG11B proteins and their C-terminal peptides. web-based hydropathy, amphipathicity, and topology (WHAT) analyses and grand average of hydropathy (GRAVY) indices show that these proteins and peptides are amphipathic and highly hydrophilic. Self-optimized prediction method with alignment (SOPMA) analyses and circular dichroism data suggest that the secondary structure of these proteins and peptides primarily contain beta-sheet and random coil structure and alpha-helix to a lesser extent. Ramachandran plots show that majority of the amino acids in these proteins and peptides fall in the permissible regions, thus indicating stable structures. The secondary structure of SPAG11B isoforms and their peptides were not perturbed with increasing NaCl concentration (0-300 mM) and at different pH (3, 7, and 10), thus reinforcing our previously reported observation that their antimicrobial activity is salt tolerant. To the best of our knowledge, for the first time, results of our study provide vital information on the structural features of SPAG11B protein isoforms and their contribution to antimicrobial activity.
Prediction of Protein Modification Sites of Pyrrolidone Carboxylic Acid Using mRMR Feature Selection and Analysis

PubMed Central

Zheng, Lu-Lu; Niu, Shen; Hao, Pei; Feng, KaiYan; Cai, Yu-Dong; Li, Yixue

2011-01-01

Pyrrolidone carboxylic acid (PCA) is formed during a common post-translational modification (PTM) of extracellular and multi-pass membrane proteins. In this study, we developed a new predictor to predict the modification sites of PCA based on maximum relevance minimum redundancy (mRMR) and incremental feature selection (IFS). We incorporated 727 features that belonged to 7 kinds of protein properties to predict the modification sites, including sequence conservation, residual disorder, amino acid factor, secondary structure and solvent accessibility, gain/loss of amino acid during evolution, propensity of amino acid to be conserved at protein-protein interface and protein surface, and deviation of side chain carbon atom number. Among these 727 features, 244 features were selected by mRMR and IFS as the optimized features for the prediction, with which the prediction model achieved a maximum of MCC of 0.7812. Feature analysis showed that all feature types contributed to the modification process. Further site-specific feature analysis showed that the features derived from PCA's surrounding sites contributed more to the determination of PCA sites than other sites. The detailed feature analysis in this paper might provide important clues for understanding the mechanism of the PCA formation and guide relevant experimental validations. PMID:22174779
The kinship2 R package for pedigree data.

PubMed

Sinnwell, Jason P; Therneau, Terry M; Schaid, Daniel J

2014-01-01

The kinship2 package is restructured from the previous kinship package. Existing features are now enhanced and new features added for handling pedigree objects. Pedigree plotting features have been updated to display features on complex pedigrees while adhering to pedigree plotting standards. Kinship matrices can now be calculated for the X chromosome. Other methods have been added to subset and trim pedigrees while maintaining the pedigree structure. We make the kinship2 package available for R on the Contributed R Archives Network (CRAN), where data management is built-in and other packages can use the pedigree object.

The core contribution of transmission electron microscopy to functional nanomaterials engineering

NASA Astrophysics Data System (ADS)

Carenco, Sophie; Moldovan, Simona; Roiban, Lucian; Florea, Ileana; Portehault, David; Vallé, Karine; Belleville, Philippe; Boissière, Cédric; Rozes, Laurence; Mézailles, Nicolas; Drillon, Marc; Sanchez, Clément; Ersen, Ovidiu

2016-01-01

Research on nanomaterials and nanostructured materials is burgeoning because their numerous and versatile applications contribute to solve societal needs in the domain of medicine, energy, environment and STICs. Optimizing their properties requires in-depth analysis of their structural, morphological and chemical features at the nanoscale. In a transmission electron microscope (TEM), combining tomography with electron energy loss spectroscopy and high-magnification imaging in high-angle annular dark-field mode provides access to all features of the same object. Today, TEM experiments in three dimensions are paramount to solve tough structural problems associated with nanoscale matter. This approach allowed a thorough morphological description of silica fibers. Moreover, quantitative analysis of the mesoporous network of binary metal oxide prepared by template-assisted spray-drying was performed, and the homogeneity of amino functionalized metal-organic frameworks was assessed. Besides, the morphology and internal structure of metal phosphide nanoparticles was deciphered, providing a milestone for understanding phase segregation at the nanoscale. By extrapolating to larger classes of materials, from soft matter to hard metals and/or ceramics, this approach allows probing small volumes and uncovering materials characteristics and properties at two or three dimensions. Altogether, this feature article aims at providing (nano)materials scientists with a representative set of examples that illustrates the capabilities of modern TEM and tomography, which can be transposed to their own research.Research on nanomaterials and nanostructured materials is burgeoning because their numerous and versatile applications contribute to solve societal needs in the domain of medicine, energy, environment and STICs. Optimizing their properties requires in-depth analysis of their structural, morphological and chemical features at the nanoscale. In a transmission electron microscope (TEM), combining tomography with electron energy loss spectroscopy and high-magnification imaging in high-angle annular dark-field mode provides access to all features of the same object. Today, TEM experiments in three dimensions are paramount to solve tough structural problems associated with nanoscale matter. This approach allowed a thorough morphological description of silica fibers. Moreover, quantitative analysis of the mesoporous network of binary metal oxide prepared by template-assisted spray-drying was performed, and the homogeneity of amino functionalized metal-organic frameworks was assessed. Besides, the morphology and internal structure of metal phosphide nanoparticles was deciphered, providing a milestone for understanding phase segregation at the nanoscale. By extrapolating to larger classes of materials, from soft matter to hard metals and/or ceramics, this approach allows probing small volumes and uncovering materials characteristics and properties at two or three dimensions. Altogether, this feature article aims at providing (nano)materials scientists with a representative set of examples that illustrates the capabilities of modern TEM and tomography, which can be transposed to their own research. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr05460e
Cloud-Induced Uncertainty for Visual Navigation

DTIC Science & Technology

2014-12-26

images at the pixel level. The result is a method that can overlay clouds with various structures on top of any desired image to produce realistic...cloud-shaped structures . The primary contribution of this research, however, is to investigate and quantify the errors in features due to clouds. The...of clouds types, this method does not emulate the true structure of clouds. An alternative popular modern method of creating synthetic clouds is known
Sparse Zero-Sum Games as Stable Functional Feature Selection

PubMed Central

Sokolovska, Nataliya; Teytaud, Olivier; Rizkalla, Salwa; Clément, Karine; Zucker, Jean-Daniel

2015-01-01

In large-scale systems biology applications, features are structured in hidden functional categories whose predictive power is identical. Feature selection, therefore, can lead not only to a problem with a reduced dimensionality, but also reveal some knowledge on functional classes of variables. In this contribution, we propose a framework based on a sparse zero-sum game which performs a stable functional feature selection. In particular, the approach is based on feature subsets ranking by a thresholding stochastic bandit. We provide a theoretical analysis of the introduced algorithm. We illustrate by experiments on both synthetic and real complex data that the proposed method is competitive from the predictive and stability viewpoints. PMID:26325268
What are the structural features that drive partitioning of proteins in aqueous two-phase systems?

PubMed

Wu, Zhonghua; Hu, Gang; Wang, Kui; Zaslavsky, Boris Yu; Kurgan, Lukasz; Uversky, Vladimir N

2017-01-01

Protein partitioning in aqueous two-phase systems (ATPSs) represents a convenient, inexpensive, and easy to scale-up protein separation technique. Since partition behavior of a protein dramatically depends on an ATPS composition, it would be highly beneficial to have reliable means for (even qualitative) prediction of partitioning of a target protein under different conditions. Our aim was to understand which structural features of proteins contribute to partitioning of a query protein in a given ATPS. We undertook a systematic empirical analysis of relations between 57 numerical structural descriptors derived from the corresponding amino acid sequences and crystal structures of 10 well-characterized proteins and the partition behavior of these proteins in 29 different ATPSs. This analysis revealed that just a few structural characteristics of proteins can accurately determine behavior of these proteins in a given ATPS. However, partition behavior of proteins in different ATPSs relies on different structural features. In other words, we could not find a unique set of protein structural features derived from their crystal structures that could be used for the description of the protein partition behavior of all proteins in all ATPSs analyzed in this study. We likely need to gain better insight into relationships between protein-solvent interactions and protein structure peculiarities, in particular given limitations of the used here crystal structures, to be able to construct a model that accurately predicts protein partition behavior across all ATPSs. Copyright Â© 2016 Elsevier B.V. All rights reserved.
Effect of temperature and magnetic field on disorder in semiconductor structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Agrinskaya, N. V., E-mail: nina.agrins@mail.ioffe.ru; Kozub, V. I.

We present the results of consistent theoretical analysis of various factors that may lead to influence of temperature and external magnetic field on disorder in semiconductor structures. Main attention is paid to quantum well (QW) structures in which only QWs or both QW and barriers are doped (the doping level is assumed to be close to the value corresponding to the metal–insulator transition). The above factors include (i) ionization of localized states to the region of delocalized states above the mobility edge, which is presumed to exist in the impurity band; (ii) the coexistence in the upper and lower Hubbardmore » bands (upon doping of QWs as well as barriers); in this case, in particular, the external magnetic field determines the relative contribution of the upper Hubbard band due to spin correlations at doubly filled sites; and (iii) the contribution of the exchange interaction at pairs of sites, in which the external magnetic field can affect the relation between ferromagnetic and antiferromagnetic configurations. All these factors, which affect the structure and degree of disorder, lead to specific features in the temperature dependence of resistivity and determine specific features of the magnetoresistance. Our conclusions are compared with available experimental data.« less
Coupling detrended fluctuation analysis for multiple warehouse-out behavioral sequences

NASA Astrophysics Data System (ADS)

Yao, Can-Zhong; Lin, Ji-Nan; Zheng, Xu-Zhou

2017-01-01

Interaction patterns among different warehouses could make the warehouse-out behavioral sequences less predictable. We firstly take a coupling detrended fluctuation analysis on the warehouse-out quantity, and find that the multivariate sequences exhibit significant coupling multifractal characteristics regardless of the types of steel products. Secondly, we track the sources of multifractal warehouse-out sequences by shuffling and surrogating original ones, and we find that fat-tail distribution contributes more to multifractal features than the long-term memory, regardless of types of steel products. From perspective of warehouse contribution, some warehouses steadily contribute more to multifractal than other warehouses. Finally, based on multiscale multifractal analysis, we propose Hurst surface structure to investigate coupling multifractal, and show that multiple behavioral sequences exhibit significant coupling multifractal features that emerge and usually be restricted within relatively greater time scale interval.
Abnormal hubs of white matter networks in the frontal-parieto circuit contribute to depression discrimination via pattern classification.

PubMed

Qin, Jiaolong; Wei, Maobin; Liu, Haiyan; Chen, Jianhuai; Yan, Rui; Hua, Lingling; Zhao, Ke; Yao, Zhijian; Lu, Qing

2014-12-01

Previous studies had explored the diagnostic and prognostic value of the structural neuroimaging data of MDD and treated the whole brain voxels, the fractional anisotropy and the structural connectivity as classification features. To our best knowledge, no study examined the potential diagnostic value of the hubs of anatomical brain networks in MDD. The purpose of the current study was to provide an exploratory examination of the potential diagnostic and prognostic values of hubs of white matter brain networks in MDD discrimination and the corresponding impaired hub pattern via a multi-pattern analysis. We constructed white matter brain networks from 29 depressions and 30 healthy controls based on diffusion tensor imaging data, calculated nodal measures and identified hubs. Using these measures as features, two types of feature architectures were established, one only included hubs (HUB) and the other contained both hubs and non hubs. The support vector machine classifiers with Gaussian radial basis kernel were used after the feature selection. Moreover, the relative contribution of the features was estimated by means of the consensus features. Our results presented that the hubs (including the bilateral dorsolateral part of superior frontal gyrus, the left middle frontal gyrus, the bilateral middle temporal gyrus, and the bilateral inferior temporal gyrus) played an important role in distinguishing the depressions from healthy controls with the best accuracy of 83.05%. Moreover, most of the HUB consensus features located in the frontal-parieto circuit. These findings provided evidence that the hubs could be served as valuable potential diagnostic measure for MDD, and the hub-concentrated lesion distribution of MDD was primarily anchored within the frontal-parieto circuit. Copyright © 2014 Elsevier Inc. All rights reserved.
A Novel Physical Technique for E. Coli Removal from Stormwater

EPA Science Inventory

In addition to heavy metals and polymeric aromatic hydrocarbons(PAHs), pathogens such as E.Coli contribute to the overall pollutant load in urban stormwater runoff. A number of constructed landscape features, collectively known as structural best management practices (BMPs) are e...
Culture and biology in the origins of linguistic structure.

PubMed

Kirby, Simon

2017-02-01

Language is systematically structured at all levels of description, arguably setting it apart from all other instances of communication in nature. In this article, I survey work over the last 20 years that emphasises the contributions of individual learning, cultural transmission, and biological evolution to explaining the structural design features of language. These 3 complex adaptive systems exist in a network of interactions: individual learning biases shape the dynamics of cultural evolution; universal features of linguistic structure arise from this cultural process and form the ultimate linguistic phenotype; the nature of this phenotype affects the fitness landscape for the biological evolution of the language faculty; and in turn this determines individuals' learning bias. Using a combination of computational simulation, laboratory experiments, and comparison with real-world cases of language emergence, I show that linguistic structure emerges as a natural outcome of cultural evolution once certain minimal biological requirements are in place.
PrAS: Prediction of amidation sites using multiple feature extraction.

PubMed

Wang, Tong; Zheng, Wei; Wuyun, Qiqige; Wu, Zhenfeng; Ruan, Jishou; Hu, Gang; Gao, Jianzhao

2017-02-01

Amidation plays an important role in a variety of pathological processes and serious diseases like neural dysfunction and hypertension. However, identification of protein amidation sites through traditional experimental methods is time consuming and expensive. In this paper, we proposed a novel predictor for Prediction of Amidation Sites (PrAS), which is the first software package for academic users. The method incorporated four representative feature types, which are position-based features, physicochemical and biochemical properties features, predicted structure-based features and evolutionary information features. A novel feature selection method, positive contribution feature selection was proposed to optimize features. PrAS achieved AUC of 0.96, accuracy of 92.1%, sensitivity of 81.2%, specificity of 94.9% and MCC of 0.76 on the independent test set. PrAS is freely available at https://sourceforge.net/p/praspkg. Copyright © 2016 Elsevier Ltd. All rights reserved.
Subsurface geologic features of the 2011 central Virginia earthquakes revealed by airborne geophysics

USGS Publications Warehouse

Shah, Anjana K.; Horton, J. Wright; Burton, William C.; Spears, David B; Gilmer, Amy K

2014-01-01

Characterizing geologic features associated with major earthquakes provides insights into mechanisms contributing to fault slip and assists evaluation of seismic hazard. We use high-resolution airborne geophysical data combined with ground sample measurements to image subsurface geologic features associated with the 2011 moment magnitude (Mw) 5.8 central Virginia (USA) intraplate earthquake and its aftershocks. Geologic mapping and magnetic data analyses suggest that the earthquake occurred near a complex juncture of geologic contacts. These contacts also intersect a >60-km-long linear gravity gradient. Distal aftershocks occurred in tight, ~1-km-wide clusters near other obliquely oriented contacts that intersect gravity gradients, in contrast to more linearly distributed seismicity observed at other seismic zones. These data and corresponding models suggest that local density contrasts (manifested as gravity gradients) modified the nearby stress regime in a manner favoring failure. However, along those gradients seismic activity is localized near structural complexities, suggesting a significant contribution from variations in associated rock characteristics such as rheological weakness and/or rock permeability, which may be enhanced in those areas. Regional magnetic data show a broader bend in geologic structures within the Central Virginia seismic zone, suggesting that seismic activity may also be enhanced in other nearby areas with locally increased rheological weaknesses and/or rock permeability. In contrast, away from the Mw5.8 epicenter, geophysical lineaments are nearly continuous for tens of kilometers, especially toward the northeast. Continuity of associated geologic structures probably contributed to efficient propagation of seismic energy in that direction, consistent with moderate to high levels of damage from Louisa County to Washington, D.C., and neighboring communities.
The effects of complex chemistry on triple flames

NASA Technical Reports Server (NTRS)

Echekki, T.; Chen, J. H.

1996-01-01

The structure, ignition, and stabilization mechanisms for a methanol (CH3OH)-air triple flame are studied using Direct Numerical Simulations (DNS). The methanol (CH3OH)-air triple flame is found to burn with an asymmetric shape due to the different chemical and transport processes characterizing the mixture. The excess fuel, methanol (CH3OH), on the rich premixed flame branch is replaced by more stable fuels CO and H2, which burn at the diffusion flame. On the lean premixed flame side, a higher concentration of O2 leaks through to the diffusion flame. The general structure of the triple point features the contribution of both differential diffusion of radicals and heat. A mixture fraction-temperature phase plane description of the triple flame structure is proposed to highlight some interesting features in partially premixed combustion. The effects of differential diffusion at the triple point add to the contribution of hydrodynamic effects in the stabilization of the triple flame. Differential diffusion effects are measured using two methods: a direct computation using diffusion velocities and an indirect computation based on the difference between the normalized mixture fractions of C and H. The mixture fraction approach does not clearly identify the effects of differential diffusion, in particular at the curved triple point, because of ambiguities in the contribution of carbon and hydrogen atoms' carrying species.
High Quality Facade Segmentation Based on Structured Random Forest, Region Proposal Network and Rectangular Fitting

NASA Astrophysics Data System (ADS)

Rahmani, K.; Mayer, H.

2018-05-01

In this paper we present a pipeline for high quality semantic segmentation of building facades using Structured Random Forest (SRF), Region Proposal Network (RPN) based on a Convolutional Neural Network (CNN) as well as rectangular fitting optimization. Our main contribution is that we employ features created by the RPN as channels in the SRF.We empirically show that this is very effective especially for doors and windows. Our pipeline is evaluated on two datasets where we outperform current state-of-the-art methods. Additionally, we quantify the contribution of the RPN and the rectangular fitting optimization on the accuracy of the result.
The South Scandinavian crust: Structural complexities from seismic reflection and refraction profiling

NASA Astrophysics Data System (ADS)

Kinck, J. J.; Husebye, E. S.; Lund, C.-E.

1991-04-01

Pioneering work on mapping the Scandinavian crust commenced in the early 1960s and since then numerous profiling surveys have been undertaken, particularly as part of the on-going EUGENO-S project. However, the most significant contribution to mapping crustal structural details came from the M.V. Mobil Search cruises in the Skagerrak and off the West coast of Norway (16 s TWT reflection profiling). All past and present crustal profiling results have been integrated to produce detailed maps of Moho depths and crustal thicknesses for South Scandinavia. The thinnest crust is found in the North Sea and Skagerrak (approximately 20 km), while East-central Sweden features very thick crust (approximately 50 km). Other interesting features are the apparent correlation between crustal thinning and sedimentation/subsidence, magmatic activity, earthquake occurrences and the tectonic age of the crust. Moho depths and the crustal thicknesses clearly reflect the tectonic evolution and the present structural features of the region investigated.
Origin of the 900 cm{sup −1} broad double-hump OH vibrational feature of strongly hydrogen-bonded carboxylic acids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Van Hoozen, Brian L.; Petersen, Poul B.

2015-03-14

Medium and strong hydrogen bonds are common in biological systems. Here, they provide structural support and can act as proton transfer relays to drive electron and/or energy transfer. Infrared spectroscopy is a sensitive probe of molecular structure and hydrogen bond strength but strongly hydrogen-bonded structures often exhibit very broad and complex vibrational bands. As an example, strong hydrogen bonds between carboxylic acids and nitrogen-containing aromatic bases commonly display a 900 cm{sup −1} broad feature with a remarkable double-hump structure. Although previous studies have assigned this feature to the OH, the exact origin of the shape and width of this unusualmore » feature is not well understood. In this study, we present ab initio calculations of the contributions of the OH stretch and bend vibrational modes to the vibrational spectrum of strongly hydrogen-bonded heterodimers of carboxylic acids and nitrogen-containing aromatic bases, taking the 7-azaindole—acetic acid and pyridine—acetic acid dimers as examples. Our calculations take into account coupling between the OH stretch and bend modes as well as how both of these modes are affected by lower frequency dimer stretch modes, which modulate the distance between the monomers. Our calculations reproduce the broadness and the double-hump structure of the OH vibrational feature. Where the spectral broadness is primarily caused by the dimer stretch modes strongly modulating the frequency of the OH stretch mode, the double-hump structure results from a Fermi resonance between the out of the plane OH bend and the OH stretch modes.« less
Structural design and crashworthiness of automobiles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Murthy, T.K.S.; Brebbia, C.A.

1987-01-01

This book contains contributions on the design of automobile structure, particularly from the viewpoint of its crashworthiness, which is an essential feature for the safety of passengers and other road users. The book provides a work of reference on the design of automobile structures and the papers included are the edited versions of some of the papers presented at the 1st International Conference on Computer Aided Design, Manufacture and Operation in the Automotive Industries (COMPAUTO 87) organized by the Computational Mechanics Institute of Southampton, England.
Modulus and yield stress of drawn LDPE

NASA Astrophysics Data System (ADS)

Thavarungkul, Nandh

Modulus and yield stress were investigated in drawn low density polyethylene (LDPE) film. Uniaxially drawn polymeric films usually show high values of modulus and yield stress, however, studies have normally only been conducted to identify the structural features that determine modulus. In this study small-angle x-ray scattering (SAXS), thermal shrinkage, birefringence, differential scanning calorimetry (DSC), and dynamic mechanical thermal analysis (DMTA) were used to examine, directly and indirectly, the structural features that determine both modulus and yield stress, which are often closely related in undrawn materials. Shish-kebab structures are proposed to account for the mechanical properties in drawn LDPE. The validity of this molecular/morphological model was tested using relationships between static mechanical data and structural and physical parameters. In addition, dynamic mechanical results are also in line with static data in supporting the model. In the machine direction (MD), "shish" and taut tie molecules (TTM) anchored in the crystalline phase account for E; whereas crystal lamellae with contributions from "shish" and TTM determine yield stress. In the transverse direction (TD), the crystalline phase plays an important roll in both modulus and yield stress. Modulus is determined by crystal lamellae functioning as platelet reinforcing elements in the amorphous matrix with an additional contributions from TTM and yield stress is determined by the crystal lamellae's resistance to deformation.
Solid-State NMR Structure of a Pathogenic Fibril of Full-Length Human α-Synuclein

PubMed Central

Tuttle, Marcus D.; Comellas, Gemma; Nieuwkoop, Andrew J.; Covell, Dustin J.; Berthold, Deborah A.; Kloepper, Kathryn D.; Courtney, Joseph M.; Kim, Jae K.; Barclay, Alexander M.; Kendall, Amy; Wan, William; Stubbs, Gerald; Schwieters, Charles D.; Lee, Virginia M. Y.; George, Julia M.; Rienstra, Chad M.

2016-01-01

Misfolded α-synuclein amyloid fibrils are the principal components of Lewy bodies and neurites, hallmarks of Parkinson’s disease (PD). Here we present a high-resolution structure of an α-synuclein fibril, in a form that induces robust pathology in primary neuronal culture, determined by solid-state NMR spectroscopy and validated by electron microscopy and X-ray fiber diffraction. Over 200 unique long-range distance restraints define a consensus structure with common amyloid features including parallel in-register β-sheets and hydrophobic core residues, but also substantial complexity, arising from diverse structural features: an intermolecular salt bridge, a glutamine ladder, close backbone interactions involving small residues, and several steric zippers stabilizing a novel, orthogonal Greek-key topology. These characteristics contribute to the robust propagation of this fibril form, as evidenced by structural similarity of early-onset PD mutants. The structure provides a framework for understanding the interactions of α-synuclein with other proteins and small molecules to diagnose and treat PD. PMID:27018801
Bacterial chemoreceptors: high-performance signaling in networked arrays.

PubMed

Hazelbauer, Gerald L; Falke, Joseph J; Parkinson, John S

2008-01-01

Chemoreceptors are crucial components in the bacterial sensory systems that mediate chemotaxis. Chemotactic responses exhibit exquisite sensitivity, extensive dynamic range and precise adaptation. The mechanisms that mediate these high-performance functions involve not only actions of individual proteins but also interactions among clusters of components, localized in extensive patches of thousands of molecules. Recently, these patches have been imaged in native cells, important features of chemoreceptor structure and on-off switching have been identified, and new insights have been gained into the structural basis and functional consequences of higher order interactions among sensory components. These new data suggest multiple levels of molecular interactions, each of which contribute specific functional features and together create a sophisticated signaling device.
Bacterial chemoreceptors: high-performance signaling in networked arrays

PubMed Central

Hazelbauer, Gerald L.; Falke, Joseph J.; Parkinson, John S.

2010-01-01

Chemoreceptors are crucial components in the bacterial sensory systems that mediate chemotaxis. Chemotactic responses exhibit exquisite sensitivity, extensive dynamic range and precise adaptation. The mechanisms that mediate these high-performance functions involve not only actions of individual proteins but also interactions among clusters of components, localized in extensive patches of thousands of molecules. Recently, these patches have been imaged in native cells, important features of chemoreceptor structure and on–off switching have been identified, and new insights have been gained into the structural basis and functional consequences of higher order interactions among sensory components. These new data suggest multiple levels of molecular interactions, each of which contribute specific functional features and together create a sophisticated signaling device. PMID:18165013

Mosaic tetraploidy in a liveborn infant with features of the DiGeorge anomaly.

PubMed

Wullich, B; Henn, W; Groterath, E; Ermis, A; Fuchs, S; Zankl, M

1991-11-01

We report on a liveborn male infant with mosaic tetraploidy who presented with multiple congenital anomalies including features of the DiGeorge anomaly (type I truncus arteriosus with other cardiovascular malformations, thymic hypoplasia, hypocalcemia). No structural chromosome aberrations, namely of chromosome 22, were detected. These findings contribute to the variability of symptoms of the polyploid phenotype. Additionally, the cytogenetic studies in our case emphasize the necessity of investigating fibroblasts in order to evaluate the relevant proportion of aberrant cells in mosaicism.
Importance of conduction electron correlation in a Kondo lattice, Ce₂CoSi₃.

PubMed

Patil, Swapnil; Pandey, Sudhir K; Medicherla, V R R; Singh, R S; Bindu, R; Sampathkumaran, E V; Maiti, Kalobaran

2010-06-30

Kondo systems are usually described by the interaction of the correlation induced local moments with the highly itinerant conduction electrons. Here, we study the role of electron correlations among conduction electrons in the electronic structure of a Kondo lattice compound, Ce₂CoSi₃, using high resolution photoemission spectroscopy and ab initio band structure calculations, where Co 3d electrons contribute in the conduction band. High energy resolution employed in the measurements helped to reveal the signatures of Ce 4f states derived Kondo resonance features at the Fermi level and the dominance of Co 3d contributions at higher binding energies in the conduction band. The lineshape of the experimental Co 3d band is found to be significantly different from that obtained from the band structure calculations within the local density approximations, LDA. Consideration of electron-electron Coulomb repulsion, U, among Co 3d electrons within the LDA + U method leads to a better representation of experimental results. The signature of an electron correlation induced satellite feature is also observed in the Co 2p core level spectrum. These results clearly demonstrate the importance of the electron correlation among conduction electrons in deriving the microscopic description of such Kondo systems.
Task-relevant perceptual features can define categories in visual memory too.

PubMed

Antonelli, Karla B; Williams, Carrick C

2017-11-01

Although Konkle, Brady, Alvarez, and Oliva (2010, Journal of Experimental Psychology: General, 139(3), 558) claim that visual long-term memory (VLTM) is organized on underlying conceptual, not perceptual, information, visual memory results from visual search tasks are not well explained by this theory. We hypothesized that when viewing an object, any task-relevant visual information is critical to the organizational structure of VLTM. In two experiments, we examined the organization of VLTM by measuring the amount of retroactive interference created by objects possessing different combinations of task-relevant features. Based on task instructions, only the conceptual category was task relevant or both the conceptual category and a perceptual object feature were task relevant. Findings indicated that when made task relevant, perceptual object feature information, along with conceptual category information, could affect memory organization for objects in VLTM. However, when perceptual object feature information was task irrelevant, it did not contribute to memory organization; instead, memory defaulted to being organized around conceptual category information. These findings support the theory that a task-defined organizational structure is created in VLTM based on the relevance of particular object features and information.
Influence of Perceptual Saliency Hierarchy on Learning of Language Structures: An Artificial Language Learning Experiment

PubMed Central

Gong, Tao; Lam, Yau W.; Shuai, Lan

2016-01-01

Psychological experiments have revealed that in normal visual perception of humans, color cues are more salient than shape cues, which are more salient than textural patterns. We carried out an artificial language learning experiment to study whether such perceptual saliency hierarchy (color > shape > texture) influences the learning of orders regulating adjectives of involved visual features in a manner either congruent (expressing a salient feature in a salient part of the form) or incongruent (expressing a salient feature in a less salient part of the form) with that hierarchy. Results showed that within a few rounds of learning participants could learn the compositional segments encoding the visual features and the order between them, generalize the learned knowledge to unseen instances with the same or different orders, and show learning biases for orders that are congruent with the perceptual saliency hierarchy. Although the learning performances for both the biased and unbiased orders became similar given more learning trials, our study confirms that this type of individual perceptual constraint could contribute to the structural configuration of language, and points out that such constraint, as well as other factors, could collectively affect the structural diversity in languages. PMID:28066281
Influence of Perceptual Saliency Hierarchy on Learning of Language Structures: An Artificial Language Learning Experiment.

PubMed

Gong, Tao; Lam, Yau W; Shuai, Lan

2016-01-01

Psychological experiments have revealed that in normal visual perception of humans, color cues are more salient than shape cues, which are more salient than textural patterns. We carried out an artificial language learning experiment to study whether such perceptual saliency hierarchy (color > shape > texture) influences the learning of orders regulating adjectives of involved visual features in a manner either congruent (expressing a salient feature in a salient part of the form) or incongruent (expressing a salient feature in a less salient part of the form) with that hierarchy. Results showed that within a few rounds of learning participants could learn the compositional segments encoding the visual features and the order between them, generalize the learned knowledge to unseen instances with the same or different orders, and show learning biases for orders that are congruent with the perceptual saliency hierarchy. Although the learning performances for both the biased and unbiased orders became similar given more learning trials, our study confirms that this type of individual perceptual constraint could contribute to the structural configuration of language, and points out that such constraint, as well as other factors, could collectively affect the structural diversity in languages.
Four structural risk factors identify most fibril-forming kappa light chains.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stevens, F. J.; Biosciences Division

2000-09-01

Antibody light chains (LCs) comprise the most structurally diverse family of proteins involved in amyloidosis. Many antibody LCs incorporate structural features that impair their stability and solubility, leading to their assembly into fibrils and to their subsequent pathological deposition when produced in excess during multiple myeloma and primary amyloidosis. The particular amino acid variations in antibody LCs that account for fibril formation and amyloidogenesis have not been identified. This study focuses on amyloidogenesis within the Kl family of human LCs. Reanalysis of the current database of primary structures of proteins from more than 100 patients who produced Kl LCS, 37more » of which were amyloidogenic, reveals apparent structural features that may contribute to amyloidosis. These features include loss of conserved residues or the gain of particular residues through mutation at sites involving a repertoire of approximately 20% of the amino acid positions in the light chain variable domain (V{sub L}). Moreover, 80% of all K1 amyloidogenic V{sub L}s are identifiable by the presence of at least one of three single-site substitutions or the acquisition of an N-linked glycosylation site through mutations. These findings suggest that it is feasible to predict fibril propensity by analysis of primary structure.« less
Pediatric dermatohistopathology--histopathology of skin diseases in newborns and infants.

PubMed

Wobser, Marion; Ernestus, Karen; Hamm, Henning

2015-06-01

While neonatal skin physiology has been thoroughly examined using non-invasive techniques in recent years, only few systematic studies and review articles addressing the histopathology of neonatal skin have been published thus far. In most cases, histopathological findings of dermatoses in neonatal skin do not significantly differ from those seen in adult skin. Nevertheless, a comprehensive knowledge of embryonic and fetal skin development as well as the microanatomical structure of neonatal skin can contribute to a better understanding of various dermatoses of infancy. In the first part of this review article, we present the histopathological features of such skin diseases, which, though generally rare, almost exclusively appear during the first weeks of life due to distinctive structural and functional features of neonatal skin. The second part is dedicated to classic dermatoses of infancy and their histopathological features. © 2015 Deutsche Dermatologische Gesellschaft (DDG). Published by John Wiley & Sons Ltd.
Characterization of the of the Pathological and Biochemical Markers That Correlate to the Clinical Features of Autism. Subproject 2. Contribution of Significant Delay of Neuronal Development and Metabolic Shift of Neurons to Clinical Phenotype of Autism

DTIC Science & Technology

2013-04-01

skills, (e) problems with generalization of previously acquired skills, (f) rigidity and resistance to change, (g) social and communication ...their known role in social behavior, communication , and stereotypic behavior results in identification of a structural component of functional deficits...neurons. These abnormalities may contribute to social and communication deficits, and restricted repetitive and stereotyped patterns of behavior. 3
Ciência & Saúde coletiva Journal at the national and international context of scientific communication.

PubMed

Minayo, Maria Cecília de Souza; Gomes, Romeu

2015-07-01

The article discusses the role of the Ciência & Saúde Coletiva Journal in the dissemination of knowledge in Brazil and in the international scientific community, its new challenges and role in the consolidation of the national public health field. Its history is outlined, positioning it as a scientific journal and the themes approached in it are analyzed. Among the findings, it is emphasized that the journal features a structured space by the habitus of public health, and creates its own habitus that contributes to structure this field. In addition, the journal contributes to the development of critical mass in the area and is committed to the Brazilian Public Health System.
A review of epiphyte community development: surface interactions and settlement on seagrass.

PubMed

Michael, Teena S; Shin, Hyun Woung; Hanna, Richard; Spafford, David C

2008-07-01

A focus of community ecology is the spatial distribution of species assemblages and the interactions among species and abiotic features of the environment. While the ubiquity of species associations is apparent, it is less clear if interactions within a community impart an organizational structure to the community. Do settlement processes in early stages of community development contribute to later community structure? What are the interfacial forces that lead to recruitment and colonization of diverse substrata? This review examines seagrasses as living substrates for epiphyte colonization and the surface interactions which may determine settlement success. These epiphytes include primary producers which contribute to biodiversity and are bioindicators of pollution/nutrient enrichment.
Study of certain features of the electronic structure of the ternary alloys Ni2(Mn, Fe) and Ni3(Mn, Co)

NASA Technical Reports Server (NTRS)

Zhukova, V. M.; Fadin, V. P.

1981-01-01

The changes in electronic structure related to transport processes occurring during the alloying of he alloy Ni3Mn with iron and cobalt, and the ordering of the ternary alloys thus formed are presented. The Hall effect, the absolute thermal emf, the internal saturation induction, the Nernst-Ettingshausen constant, and the electrical resistivity were measured. Results show a decrease in the contribution of hole sections of the Fermi surface to the transport process occurs together with a considerable increase in the contribution of electron sections. In this case, the mobility of 3 dimensional holes decreases and the mobility of 4s electrons increases considerably.
Predictive brain networks for major depression in a semi-multimodal fusion hierarchical feature reduction framework.

PubMed

Yang, Jie; Yin, Yingying; Zhang, Zuping; Long, Jun; Dong, Jian; Zhang, Yuqun; Xu, Zhi; Li, Lei; Liu, Jie; Yuan, Yonggui

2018-02-05

Major depressive disorder (MDD) is characterized by dysregulation of distributed structural and functional networks. It is now recognized that structural and functional networks are related at multiple temporal scales. The recent emergence of multimodal fusion methods has made it possible to comprehensively and systematically investigate brain networks and thereby provide essential information for influencing disease diagnosis and prognosis. However, such investigations are hampered by the inconsistent dimensionality features between structural and functional networks. Thus, a semi-multimodal fusion hierarchical feature reduction framework is proposed. Feature reduction is a vital procedure in classification that can be used to eliminate irrelevant and redundant information and thereby improve the accuracy of disease diagnosis. Our proposed framework primarily consists of two steps. The first step considers the connection distances in both structural and functional networks between MDD and healthy control (HC) groups. By adding a constraint based on sparsity regularization, the second step fully utilizes the inter-relationship between the two modalities. However, in contrast to conventional multi-modality multi-task methods, the structural networks were considered to play only a subsidiary role in feature reduction and were not included in the following classification. The proposed method achieved a classification accuracy, specificity, sensitivity, and area under the curve of 84.91%, 88.6%, 81.29%, and 0.91, respectively. Moreover, the frontal-limbic system contributed the most to disease diagnosis. Importantly, by taking full advantage of the complementary information from multimodal neuroimaging data, the selected consensus connections may be highly reliable biomarkers of MDD. Copyright © 2017 Elsevier B.V. All rights reserved.
Contribution of low-temperature single-molecule techniques to structural issues of pigment–protein complexes from photosynthetic purple bacteria

PubMed Central

Löhner, Alexander; Cogdell, Richard

2018-01-01

As the electronic energies of the chromophores in a pigment–protein complex are imposed by the geometrical structure of the protein, this allows the spectral information obtained to be compared with predictions derived from structural models. Thereby, the single-molecule approach is particularly suited for the elucidation of specific, distinctive spectral features that are key for a particular model structure, and that would not be observable in ensemble-averaged spectra due to the heterogeneity of the biological objects. In this concise review, we illustrate with the example of the light-harvesting complexes from photosynthetic purple bacteria how results from low-temperature single-molecule spectroscopy can be used to discriminate between different structural models. Thereby the low-temperature approach provides two advantages: (i) owing to the negligible photobleaching, very long observation times become possible, and more importantly, (ii) at cryogenic temperatures, vibrational degrees of freedom are frozen out, leading to sharper spectral features and in turn to better resolved spectra. PMID:29321265
Comprehensive comparative analysis and identification of RNA-binding protein domains: multi-class classification and feature selection.

PubMed

Jahandideh, Samad; Srinivasasainagendra, Vinodh; Zhi, Degui

2012-11-07

RNA-protein interaction plays an important role in various cellular processes, such as protein synthesis, gene regulation, post-transcriptional gene regulation, alternative splicing, and infections by RNA viruses. In this study, using Gene Ontology Annotated (GOA) and Structural Classification of Proteins (SCOP) databases an automatic procedure was designed to capture structurally solved RNA-binding protein domains in different subclasses. Subsequently, we applied tuned multi-class SVM (TMCSVM), Random Forest (RF), and multi-class ℓ1/ℓq-regularized logistic regression (MCRLR) for analysis and classifying RNA-binding protein domains based on a comprehensive set of sequence and structural features. In this study, we compared prediction accuracy of three different state-of-the-art predictor methods. From our results, TMCSVM outperforms the other methods and suggests the potential of TMCSVM as a useful tool for facilitating the multi-class prediction of RNA-binding protein domains. On the other hand, MCRLR by elucidating importance of features for their contribution in predictive accuracy of RNA-binding protein domains subclasses, helps us to provide some biological insights into the roles of sequences and structures in protein-RNA interactions.
Preprocessing Structured Clinical Data for Predictive Modeling and Decision Support

PubMed Central

Oliveira, Mónica Duarte; Janela, Filipe; Martins, Henrique M. G.

2016-01-01

Summary Background EHR systems have high potential to improve healthcare delivery and management. Although structured EHR data generates information in machine-readable formats, their use for decision support still poses technical challenges for researchers due to the need to preprocess and convert data into a matrix format. During our research, we observed that clinical informatics literature does not provide guidance for researchers on how to build this matrix while avoiding potential pitfalls. Objectives This article aims to provide researchers a roadmap of the main technical challenges of preprocessing structured EHR data and possible strategies to overcome them. Methods Along standard data processing stages – extracting database entries, defining features, processing data, assessing feature values and integrating data elements, within an EDPAI framework –, we identified the main challenges faced by researchers and reflect on how to address those challenges based on lessons learned from our research experience and on best practices from related literature. We highlight the main potential sources of error, present strategies to approach those challenges and discuss implications of these strategies. Results Following the EDPAI framework, researchers face five key challenges: (1) gathering and integrating data, (2) identifying and handling different feature types, (3) combining features to handle redundancy and granularity, (4) addressing data missingness, and (5) handling multiple feature values. Strategies to address these challenges include: cross-checking identifiers for robust data retrieval and integration; applying clinical knowledge in identifying feature types, in addressing redundancy and granularity, and in accommodating multiple feature values; and investigating missing patterns adequately. Conclusions This article contributes to literature by providing a roadmap to inform structured EHR data preprocessing. It may advise researchers on potential pitfalls and implications of methodological decisions in handling structured data, so as to avoid biases and help realize the benefits of the secondary use of EHR data. PMID:27924347
Origin of magnetic anisotropy in doped Ce 2 Co 17 alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ke, Liqin; Kukusta, D. A.; Johnson, Duane D.

2016-10-21

Magnetocrystalline anisotropy (MCA) in doped Ce 2Co 17 and other competing structures was investigated using density functional theory. We confirmed that the MCA contribution from dumbbell Co sites is very negative. Replacing Co dumbbell atoms with a pair of Fe or Mn atoms greatly enhance the uniaxial anisotropy, which agrees quantitatively with experiment, and this enhancement arises from electronic-structure features near the Fermi level, mostly associated with dumbbell sites. With Co dumbbell atoms replaced by other elements, the variation of anisotropy is generally a collective effect and contributions from other sublattices may change significantly. Furthermore, we found that Zr dopingmore » promotes the formation of 1-5 structure that exhibits a large uniaxial anisotropy, such that Zr is the most effective element to enhance MCA in this system.« less
Vibrational tug-of-war: The pKA dependence of the broad vibrational features of strongly hydrogen-bonded carboxylic acids

NASA Astrophysics Data System (ADS)

Van Hoozen, Brian L.; Petersen, Poul B.

2018-04-01

Medium and strong hydrogen bonds give rise to broad vibrational features frequently spanning several hundred wavenumbers and oftentimes exhibiting unusual substructures. These broad vibrational features can be modeled from first principles, in a reduced dimensional calculation, that adiabatically separates low-frequency modes, which modulate the hydrogen bond length, from high-frequency OH stretch and bend modes that contribute to the vibrational structure. Previously this method was used to investigate the origin of an unusual vibrational feature frequently found in the spectra of dimers between carboxylic acids and nitrogen-containing aromatic bases that spans over 900 cm-1 and contains two broad peaks. It was found that the width of this feature largely originates from low-frequency modes modulating the hydrogen bond length and that the structure results from Fermi resonance interactions. In this report, we examine how these features change with the relative acid and base strength of the components as reflected by their aqueous pKA values. Dimers with large pKA differences are found to have features that can extend to frequencies below 1000 cm-1. The relationships between mean OH/NH frequency, aqueous pKA, and O-N distance are examined in order to obtain a more rigorous understanding of the origin and shape of the vibrational features. The mean OH/NH frequencies are found to correlate well with O-N distances. The lowest OH stretch frequencies are found in dimer geometries with O-N distances between 2.5 and 2.6 Å. At larger O-N distances, the hydrogen bonding interaction is not as strong, resulting in higher OH stretch frequencies. When the O-N distance is smaller than 2.5 Å, the limited space between the O and N determines the OH stretch frequency, which gives rise to frequencies that decrease with O-N distances. These two effects place a lower limit on the OH stretch frequency which is calculated to be near 700 cm-1. Understanding how the vibrational features of strongly hydrogen-bonded structures depend on the relative pKA and other structural parameters will guide studies of biological structures and analysis of proton transfer studies using photoacids.
Habitat, topographical, and geographical components structuring shrubsteppe bird communities

USGS Publications Warehouse

Knick, S.T.; Rotenberry, J.T.; Leu, M.

2008-01-01

Landscapes available to birds to select for breeding locations are arrayed along multiple dimensions. Identifying the primary gradients structuring shrubsteppe bird communities in the western United States is important because widespread habitat loss and alteration are shifting the environmental template on which these birds depend. We integrated field habitat surveys, GIS coverages, and bird counts from 61 Breeding Bird Survey routes located in shrubsteppe habitats across a >800 000 km2 region to determine the gradients of habitat, topography, and geography underlying bird communities. A small set of habitat features dominated the primary environmental gradients in a canonical ordination; the 13 species in the shrubsteppe bird community were closely packed along the first two axes. Using hierarchical variance partitioning, we identified habitat as the most important pure (31% explained variation) or shared component. Topography (9%) and geography (4%) were minor components but each shared a larger contribution with habitat (habitat-topography 21%; habitat-geography 22%) in explaining the organization of the bird community. In a second tier partition of habitat structure, pure composition (% land cover) was more important (45%) than configuration (patch size and edge) (7%); the two components shared 27% of the explained variation in the bird community axes. Local (9%), community (14%), and landscape (10%) levels contributed equally. Adjacent organizational levels had a larger shared contribution (local-community 26%; community-landscape 27%) than more separated local-landscape levels (21%). Extensive conversion of shrubsteppe habitats to agriculture, exotic annual grasslands, or pinyon (Pinus spp.)-juniper (Juniperus spp.) woodlands is occurring along the primary axes of habitat structure. Because the shrubsteppe bird community was organized along short gradients dominated by habitat features, relatively small shifts in their available environment will exert a strong influence on these bird populations in the absence of buffering by alternative gradients. ?? 2008 The Authors.
Learning from patients: Identifying design features of medicines that cause medication use problems.

PubMed

Notenboom, Kim; Leufkens, Hubert Gm; Vromans, Herman; Bouvy, Marcel L

2017-01-30

Usability is a key factor in ensuring safe and efficacious use of medicines. However, several studies showed that people experience a variety of problems using their medicines. The purpose of this study was to identify design features of oral medicines that cause use problems among older patients in daily practice. A qualitative study with semi-structured interviews on the experiences of older people with the use of their medicines was performed (n=59). Information on practical problems, strategies to overcome these problems and the medicines' design features that caused these problems were collected. The practical problems and management strategies were categorised into 'use difficulties' and 'use errors'. A total of 158 use problems were identified, of which 45 were categorized as use difficulties and 113 as use error. Design features that contributed the most to the occurrence of use difficulties were the dimensions and surface texture of the dosage form (29.6% and 18.5%, respectively). Design features that contributed the most to the occurrence of use errors were the push-through force of blisters (22.1%) and tamper evident packaging (12.1%). These findings will help developers of medicinal products to proactively address potential usability issues with their medicines. Copyright © 2016 The Authors. Published by Elsevier B.V. All rights reserved.
What's in a "face file"? Feature binding with facial identity, emotion, and gaze direction.

PubMed

Fitousi, Daniel

2017-07-01

A series of four experiments investigated the binding of facial (i.e., facial identity, emotion, and gaze direction) and non-facial (i.e., spatial location and response location) attributes. Evidence for the creation and retrieval of temporary memory face structures across perception and action has been adduced. These episodic structures-dubbed herein "face files"-consisted of both visuo-visuo and visuo-motor bindings. Feature binding was indicated by partial-repetition costs. That is repeating a combination of facial features or altering them altogether, led to faster responses than repeating or alternating only one of the features. Taken together, the results indicate that: (a) "face files" affect both action and perception mechanisms, (b) binding can take place with facial dimensions and is not restricted to low-level features (Hommel, Visual Cognition 5:183-216, 1998), and (c) the binding of facial and non-facial attributes is facilitated if the dimensions share common spatial or motor codes. The theoretical contributions of these results to "person construal" theories (Freeman, & Ambady, Psychological Science, 20(10), 1183-1188, 2011), as well as to face recognition models (Haxby, Hoffman, & Gobbini, Biological Psychiatry, 51(1), 59-67, 2000) are discussed.

Shapes, scents and sounds: quantifying the full multi-sensory basis of conceptual knowledge.

PubMed

Hoffman, Paul; Lambon Ralph, Matthew A

2013-01-01

Contemporary neuroscience theories assume that concepts are formed through experience in multiple sensory-motor modalities. Quantifying the contribution of each modality to different object categories is critical to understanding the structure of the conceptual system and to explaining category-specific knowledge deficits. Verbal feature listing is typically used to elicit this information but has a number of drawbacks: sensory knowledge often cannot easily be translated into verbal features and many features are experienced in multiple modalities. Here, we employed a more direct approach in which subjects rated their knowledge of objects in each sensory-motor modality separately. Compared with these ratings, feature listing over-estimated the importance of visual form and functional knowledge and under-estimated the contributions of other sensory channels. An item's sensory rating proved to be a better predictor of lexical-semantic processing speed than the number of features it possessed, suggesting that ratings better capture the overall quantity of sensory information associated with a concept. Finally, the richer, multi-modal rating data not only replicated the sensory-functional distinction between animals and non-living things but also revealed novel distinctions between different types of artefact. Hierarchical cluster analyses indicated that mechanical devices (e.g., vehicles) were distinct from other non-living objects because they had strong sound and motion characteristics, making them more similar to animals in this respect. Taken together, the ratings align with neuroscience evidence in suggesting that a number of distinct sensory processing channels make important contributions to object knowledge. Multi-modal ratings for 160 objects are provided as supplementary materials. Copyright © 2012 Elsevier Ltd. All rights reserved.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Huixian; Wacker, Daniel; Mileni, Mauro

Opioid receptors mediate the actions of endogenous and exogenous opioids on many physiological processes, including the regulation of pain, respiratory drive, mood, and - in the case of {kappa}-opioid receptor ({kappa}-OR) - dysphoria and psychotomimesis. Here we report the crystal structure of the human {kappa}-OR in complex with the selective antagonist JDTic, arranged in parallel dimers, at 2.9 {angstrom} resolution. The structure reveals important features of the ligand-binding pocket that contribute to the high affinity and subtype selectivity of JDTic for the human {kappa}-OR. Modelling of other important {kappa}-OR-selective ligands, including the morphinan-derived antagonists norbinaltorphimine and 5'-guanidinonaltrindole, and the diterpenemore » agonist salvinorin A analogue RB-64, reveals both common and distinct features for binding these diverse chemotypes. Analysis of site-directed mutagenesis and ligand structure-activity relationships confirms the interactions observed in the crystal structure, thereby providing a molecular explanation for {kappa}-OR subtype selectivity, and essential insights for the design of compounds with new pharmacological properties targeting the human {kappa}-OR.« less
Study of the electronic structure of electron accepting cyano-films: TCNQversusTCNE.

PubMed

Capitán, Maria J; Álvarez, Jesús; Navio, Cristina

2018-04-18

In this article, we perform systematic research on the electronic structure of two closely related organic electron acceptor molecules (TCNQ and TCNE), which are of technological interest due to their outstanding electronic properties. These studies have been performed from the experimental point of view by the use electron spectroscopies (XPS and UPS) and supported theoretically by the use of ab-initio DFT calculations. The cross-check between both molecules allows us to identify the characteristic electronic features of each part of the molecules and their contribution to the final electronic structure. We can describe the nature of the band gap of these materials, and we relate this with the appearance of the shake-up features in the core level spectra. A band bending and energy gap reduction of the aforementioned electronic structure in contact with a metal surface are seen in the experimental results as well in the theoretical calculations. This behavior implies that the TCNQ thin film accepts electrons from the metal substrate becoming a Schottky n-junction.
EARLY-TYPE GALAXIES WITH TIDAL DEBRIS AND THEIR SCALING RELATIONS IN THE SPITZER SURVEY OF STELLAR STRUCTURE IN GALAXIES (S{sup 4}G)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Taehyun; Sheth, Kartik; Munoz-Mateos, Juan-Carlos

2012-07-01

Tidal debris around galaxies can yield important clues on their evolution. We have identified tidal debris in 11 early-type galaxies (T {<=} 0) from a sample of 65 early types drawn from the Spitzer Survey of Stellar Structure in Galaxies (S{sup 4}G). The tidal debris includes features such as shells, ripples, and tidal tails. A variety of techniques, including two-dimensional decomposition of galactic structures, were used to quantify the residual tidal features. The tidal debris contributes {approx}3%-10% to the total 3.6 {mu}m luminosity of the host galaxy. Structural parameters of the galaxies were estimated using two-dimensional profile fitting. We investigatemore » the locations of galaxies with tidal debris in the fundamental plane and Kormendy relation. We find that galaxies with tidal debris lie within the scatter of early-type galaxies without tidal features. Assuming that the tidal debris is indicative of recent gravitational interaction or merger, this suggests that these galaxies have either undergone minor merging events so that the overall structural properties of the galaxies are not significantly altered, or they have undergone a major merging events but already have experienced sufficient relaxation and phase mixing so that their structural properties become similar to those of the non-interacting early-type galaxies.« less
Salutogenic service user involvement in nursing research: a case study.

PubMed

Mjøsund, Nina Helen; Vinje, Hege Forbech; Eriksson, Monica; Haaland-Øverby, Mette; Jensen, Sven Liang; Kjus, Solveig; Norheim, Irene; Portaasen, Inger-Lill; Espnes, Geir Arild

2018-05-12

The aim was to explore the process of involving mental healthcare service users in a mental health promotion research project as research advisors and to articulate features of the collaboration which encouraged and empowered the advisors to make significant contributions to the research process and outcome. There is an increasing interest in evaluating aspects of service user involvement in nursing research. Few descriptions exist of features that enable meaningful service user involvement. We draw on experiences from conducting research which used the methodology interpretative phenomenological analysis to explore how persons with mental disorders perceived mental health. Aside from the participants in the project, five research advisors with service user experience were involved in the entire research process. We applied a case study design to explore the ongoing processes of service user involvement. Documents and texts produced while conducting the project (2012-2016), as well as transcripts from multistage focus group discussions with the research advisors, were analysed. The level of involvement was dynamic and varied throughout the different stages of the research process. Six features: leadership, meeting structure, role clarification, being members of a team, a focus on possibilities and being seen and treated as holistic individuals, were guiding principles for a salutogenic service user involvement. These features strengthened the advisors' perception of themselves as valuable and competent contributors. Significant contributions from research advisors were promoted by facilitating the process of involvement. A supporting structure and atmosphere were consistent with a salutogenic service user involvement. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.
Enriching science, practice, and policy relevant to school psychology around the globe.

PubMed

Jimerson, Shane R

2016-03-01

This editorial provides a brief synthesis of the past, present, and future of School Psychology Quarterly, highlighting important contributions as an international resource to enrich, invigorate, enhance, and advance science, practice, and policy relevant to school psychology around the globe. Information herein highlights (a) the value of high quality and timely reviews, (b) publishing manuscripts that address a breadth of important topics relevant to school psychology, and (c) the structure and contributions of the special topic sections featured in School Psychology Quarterly. (c) 2016 APA, all rights reserved).
The Crystal Structures of Potentially Tautomeric Compounds

NASA Astrophysics Data System (ADS)

Furmanova, Nina G.

1981-08-01

Data on the structures of potentially proto-, metallo-, and carbono-tropic compounds, obtained mainly by X-ray diffraction, are surveyed. The results of neutron and electron diffraction studies have also been partly used. It is shown that a characteristic feature of all the systems considered is the formation of hydrogen or secondary bonds ensuring the contribution of both possible tautomeric forms to the structure. Systematic consideration of the experimental data leads to the conclusion that there is a close relation between the crystal structure and the dynamic behaviour of the molecules in solution and that secondary and hydrogen bonds play a significant role in the tautomeric transition. The bibliography includes 152 references.
Distinct contributions of functional and deep neural network features to representational similarity of scenes in human brain and behavior

PubMed Central

Greene, Michelle R; Baldassano, Christopher; Fei-Fei, Li; Beck, Diane M; Baker, Chris I

2018-01-01

Inherent correlations between visual and semantic features in real-world scenes make it difficult to determine how different scene properties contribute to neural representations. Here, we assessed the contributions of multiple properties to scene representation by partitioning the variance explained in human behavioral and brain measurements by three feature models whose inter-correlations were minimized a priori through stimulus preselection. Behavioral assessments of scene similarity reflected unique contributions from a functional feature model indicating potential actions in scenes as well as high-level visual features from a deep neural network (DNN). In contrast, similarity of cortical responses in scene-selective areas was uniquely explained by mid- and high-level DNN features only, while an object label model did not contribute uniquely to either domain. The striking dissociation between functional and DNN features in their contribution to behavioral and brain representations of scenes indicates that scene-selective cortex represents only a subset of behaviorally relevant scene information. PMID:29513219
Distinct contributions of functional and deep neural network features to representational similarity of scenes in human brain and behavior.

PubMed

Groen, Iris Ia; Greene, Michelle R; Baldassano, Christopher; Fei-Fei, Li; Beck, Diane M; Baker, Chris I

2018-03-07

Inherent correlations between visual and semantic features in real-world scenes make it difficult to determine how different scene properties contribute to neural representations. Here, we assessed the contributions of multiple properties to scene representation by partitioning the variance explained in human behavioral and brain measurements by three feature models whose inter-correlations were minimized a priori through stimulus preselection. Behavioral assessments of scene similarity reflected unique contributions from a functional feature model indicating potential actions in scenes as well as high-level visual features from a deep neural network (DNN). In contrast, similarity of cortical responses in scene-selective areas was uniquely explained by mid- and high-level DNN features only, while an object label model did not contribute uniquely to either domain. The striking dissociation between functional and DNN features in their contribution to behavioral and brain representations of scenes indicates that scene-selective cortex represents only a subset of behaviorally relevant scene information.
Dynamical interpretation of conditional patterns

NASA Technical Reports Server (NTRS)

Adrian, R. J.; Moser, R. D.; Moin, P.

1988-01-01

While great progress is being made in characterizing the 3-D structure of organized turbulent motions using conditional averaging analysis, there is a lack of theoretical guidance regarding the interpretation and utilization of such information. Questions concerning the significance of the structures, their contributions to various transport properties, and their dynamics cannot be answered without recourse to appropriate dynamical governing equations. One approach which addresses some of these questions uses the conditional fields as initial conditions and calculates their evolution from the Navier-Stokes equations, yielding valuable information about stability, growth, and longevity of the mean structure. To interpret statistical aspects of the structures, a different type of theory which deals with the structures in the context of their contributions to the statistics of the flow is needed. As a first step toward this end, an effort was made to integrate the structural information from the study of organized structures with a suitable statistical theory. This is done by stochastically estimating the two-point conditional averages that appear in the equation for the one-point probability density function, and relating the structures to the conditional stresses. Salient features of the estimates are identified, and the structure of the one-point estimates in channel flow is defined.
Composite foods: from structure to sensory perception.

PubMed

Scholten, Elke

2017-02-22

An understanding of the effect of structural features of foods in terms of specific sensory attributes is necessary to design foods with specific functionalities, such as reduced fat or increased protein content, and increased feeling of satiety or liking. Although the bulk rheological properties of both liquid and solid foods can be related to textural attributes such as thickness and firmness, they do not always correlate to more complex sensory attributes, such as creamy and smooth. These attributes are often a result of different contributions, including lubrication aspects and interactions between food and components present in the oral cavity. In this review, the different contributions for a variety of composite foods, such as dispersions, emulsions and emulsion-filled gels, are discussed. The rheological properties are discussed in relation to specific structural characteristics of the foods, which are then linked to lubrication aspects and sensory perception.
Crystal Structure of Cockroach Allergen Bla g 2, an Unusual Zinc Binding Aspartic Protease with a Novel Mode of Self-inhibition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gustchina, Alla; Li, Mi; Wunschmann, Sabina

2010-07-19

The crystal structure of Bla g 2 was solved in order to investigate the structural basis for the allergenic properties of this unusual protein. This is the first structure of an aspartic protease in which conserved glycine residues, in two canonical DTG triads, are substituted by different amino acid residues. Another unprecedented feature revealed by the structure is the single phenylalanine residue insertion on the tip of the flap, with the side-chain occupying the S1 binding pocket. This and other important amino acid substitutions in the active site region of Bla g 2 modify the interactions in the vicinity ofmore » the catalytic aspartate residues, increasing the distance between them to {approx}4 {angstrom} and establishing unique direct contacts between the flap and the catalytic residues. We attribute the absence of substantial catalytic activity in Bla g 2 to these unusual features of the active site. Five disulfide bridges and a Zn-binding site confer stability to the protein, which may contribute to sensitization at lower levels of exposure than other allergens.« less
Seismically-induced soft-sediment deformation structures associated with the Magallanes-Fagnano Fault System (Isla Grande de Tierra del Fuego, Argentina)

NASA Astrophysics Data System (ADS)

Onorato, M. Romina; Perucca, Laura; Coronato, Andrea; Rabassa, Jorge; López, Ramiro

2016-10-01

In this paper, evidence of paleoearthquake-induced soft-sediment deformation structures associated with the Magallanes-Fagnano Fault System in the Isla Grande de Tierra del Fuego, southern Argentina, has been identified. Well-preserved soft-sediment deformation structures were found in a Holocene sequence of the Udaeta pond. These structures were analyzed in terms of their geometrical characteristics, deformation mechanism, driving force system and possible trigger agent. They were also grouped in different morphological types: sand dykes, convolute lamination, load structures and faulted soft-sediment deformation features. Udaeta, a small pond in Argentina Tierra del Fuego, is considered a Quaternary pull-apart basin related to the Magallanes-Fagnano Fault System. The recognition of these seismically-induced features is an essential tool for paleoseismic studies. Since the three main urban centers in the Tierra del Fuego province of Argentina (Ushuaia, Río Grande and Tolhuin) have undergone an explosive growth in recent years, the results of this study will hopefully contribute to future analyses of the seismic risk of the region.
Quantification of Soil Pore Structure Based on Minkowski-Functions

NASA Astrophysics Data System (ADS)

Vogel, H.; Weller, U.; Schlüter, S.

2009-05-01

The porous structure in soils and other geologic media is typically a complex 3-dimensional object. Most of the physical material properties including mechanical and hydraulic characteristics are immediately linked to this structure which can be directly observed using non-invasive techniques as e.g. X-ray tomography. It is an old dream and still a formidable challenge to related structural features of porous media to their physical properties. In this contribution we present a scale-invariant concept to quantify pore structure based on a limited set of meaningful morphological functions. They are based on d+1 Minkowski functionals as defined for d-dimensional bodies. These basic quantities are determined as a function of pore size obtained by filter procedures using mathematical morphology. The resulting Minkowski functions provide valuable information on pore size, pore surface area and pore topology having the potential to be linked to physical properties. The theoretical background and the related algorithms are presented and the approach is demonstrated for the structure of an arable topsoil obtained by X-ray micro tomography. We also discuss the fundamental problem of limited resolution which is critical for any attempt to quantify structural features at any scale.
Accurate predictions of population-level changes in sequence and structural properties of HIV-1 Env using a volatility-controlled diffusion model

PubMed Central

DeLeon, Orlando; Hodis, Hagit; O’Malley, Yunxia; Johnson, Jacklyn; Salimi, Hamid; Zhai, Yinjie; Winter, Elizabeth; Remec, Claire; Eichelberger, Noah; Van Cleave, Brandon; Puliadi, Ramya; Harrington, Robert D.; Stapleton, Jack T.; Haim, Hillel

2017-01-01

The envelope glycoproteins (Envs) of HIV-1 continuously evolve in the host by random mutations and recombination events. The resulting diversity of Env variants circulating in the population and their continuing diversification process limit the efficacy of AIDS vaccines. We examined the historic changes in Env sequence and structural features (measured by integrity of epitopes on the Env trimer) in a geographically defined population in the United States. As expected, many Env features were relatively conserved during the 1980s. From this state, some features diversified whereas others remained conserved across the years. We sought to identify “clues” to predict the observed historic diversification patterns. Comparison of viruses that cocirculate in patients at any given time revealed that each feature of Env (sequence or structural) exists at a defined level of variance. The in-host variance of each feature is highly conserved among individuals but can vary between different HIV-1 clades. We designate this property “volatility” and apply it to model evolution of features as a linear diffusion process that progresses with increasing genetic distance. Volatilities of different features are highly correlated with their divergence in longitudinally monitored patients. Volatilities of features also correlate highly with their population-level diversification. Using volatility indices measured from a small number of patient samples, we accurately predict the population diversity that developed for each feature over the course of 30 years. Amino acid variants that evolved at key antigenic sites are also predicted well. Therefore, small “fluctuations” in feature values measured in isolated patient samples accurately describe their potential for population-level diversification. These tools will likely contribute to the design of population-targeted AIDS vaccines by effectively capturing the diversity of currently circulating strains and addressing properties of variants expected to appear in the future. PMID:28384158
Tool Wear Feature Extraction Based on Hilbert Marginal Spectrum

NASA Astrophysics Data System (ADS)

Guan, Shan; Song, Weijie; Pang, Hongyang

2017-09-01

In the metal cutting process, the signal contains a wealth of tool wear state information. A tool wear signal’s analysis and feature extraction method based on Hilbert marginal spectrum is proposed. Firstly, the tool wear signal was decomposed by empirical mode decomposition algorithm and the intrinsic mode functions including the main information were screened out by the correlation coefficient and the variance contribution rate. Secondly, Hilbert transform was performed on the main intrinsic mode functions. Hilbert time-frequency spectrum and Hilbert marginal spectrum were obtained by Hilbert transform. Finally, Amplitude domain indexes were extracted on the basis of the Hilbert marginal spectrum and they structured recognition feature vector of tool wear state. The research results show that the extracted features can effectively characterize the different wear state of the tool, which provides a basis for monitoring tool wear condition.
Small-scale features in the Earth's magnetic field observed by Magsat.

USGS Publications Warehouse

Cain, J.C.; Schmitz, D.R.; Muth, L.

1984-01-01

A spherical harmonic expansion to degree and order 29 is derived using a selected magnetically quiet sample of Magsat data. Global maps representing the contribution due to terms of the expansion above n = 13 at 400 km altitude are compared with previously published residual anomaly maps and shown to be similar, even in polar regions. An expansion with such a high degree and order displays all but the sharpest features seen by the satellite and gives a more consistent picture of the high-order field structure at a constant altitude than do component maps derived independently. -Authors
Computational identification of structural factors affecting the mutagenic potential of aromatic amines: study design and experimental validation.

PubMed

Slavov, Svetoslav H; Stoyanova-Slavova, Iva; Mattes, William; Beger, Richard D; Brüschweiler, Beat J

2018-07-01

A grid-based, alignment-independent 3D-SDAR (three-dimensional spectral data-activity relationship) approach based on simulated 13 C and 15 N NMR chemical shifts augmented with through-space interatomic distances was used to model the mutagenicity of 554 primary and 419 secondary aromatic amines. A robust modeling strategy supported by extensive validation including randomized training/hold-out test set pairs, validation sets, "blind" external test sets as well as experimental validation was applied to avoid over-parameterization and build Organization for Economic Cooperation and Development (OECD 2004) compliant models. Based on an experimental validation set of 23 chemicals tested in a two-strain Salmonella typhimurium Ames assay, 3D-SDAR was able to achieve performance comparable to 5-strain (Ames) predictions by Lhasa Limited's Derek and Sarah Nexus for the same set. Furthermore, mapping of the most frequently occurring bins on the primary and secondary aromatic amine structures allowed the identification of molecular features that were associated either positively or negatively with mutagenicity. Prominent structural features found to enhance the mutagenic potential included: nitrobenzene moieties, conjugated π-systems, nitrothiophene groups, and aromatic hydroxylamine moieties. 3D-SDAR was also able to capture "true" negative contributions that are particularly difficult to detect through alternative methods. These include sulphonamide, acetamide, and other functional groups, which not only lack contributions to the overall mutagenic potential, but are known to actively lower it, if present in the chemical structures of what otherwise would be potential mutagens.
Vibrational mode frequencies of silica species in SiO2-H2O liquids and glasses from ab initio molecular dynamics.

PubMed

Spiekermann, Georg; Steele-MacInnis, Matthew; Schmidt, Christian; Jahn, Sandro

2012-04-21

Vibrational spectroscopy techniques are commonly used to probe the atomic-scale structure of silica species in aqueous solution and hydrous silica glasses. However, unequivocal assignment of individual spectroscopic features to specific vibrational modes is challenging. In this contribution, we establish a connection between experimentally observed vibrational bands and ab initio molecular dynamics (MD) of silica species in solution and in hydrous silica glass. Using the mode-projection approach, we decompose the vibrations of silica species into subspectra resulting from several fundamental structural subunits: The SiO(4) tetrahedron of symmetry T(d), the bridging oxygen (BO) Si-O-Si of symmetry C(2v), the geminal oxygen O-Si-O of symmetry C(2v), the individual Si-OH stretching, and the specific ethane-like symmetric stretching contribution of the H(6)Si(2)O(7) dimer. This allows us to study relevant vibrations of these subunits in any degree of polymerization, from the Q(0) monomer up to the fully polymerized Q(4) tetrahedra. Demonstrating the potential of this approach for supplementing the interpretation of experimental spectra, we compare the calculated frequencies to those extracted from experimental Raman spectra of hydrous silica glasses and silica species in aqueous solution. We discuss observed features such as the double-peaked contribution of the Q(2) tetrahedral symmetric stretch, the individual Si-OH stretching vibrations, the origin of the experimentally observed band at 970 cm(-1) and the ethane-like vibrational contribution of the H(6)Si(2)O(7) dimer at 870 cm(-1).
Empowering organizations: approaches to tobacco control through youth empowerment programs.

PubMed

LeRoy, Lisa; Benet, Dana Jones; Mason, Theresa; Austin, W David; Mills, Sherry

2004-10-01

Whereas most evaluations of youth empowerment focus on individual outcomes (i.e., were individual youths empowered?), this article focuses on the program as the unit of analysis and seeks to explain how organizational structures, program design features, and processes lead to organizational empowerment (OE). OE is defined as organizational efforts that generate psychological empowerment among members and organizational effectiveness needed for goal achievement. Case studies of five American Legacy Foundation-funded tobacco control youth empowerment programs were conducted during the first 2 years of implementation. Using an OE framework, the authors assessed program design features of the youth empowerment programs that contributed to or detracted from processes leading to OE. Comparing and contrasting the programs led to the identification of models and strategies that contribute to OE. Ecological influences of the state contexts (i.e., political climate, history of tobacco control, and public health infrastructure) were also examined.

Past, Present, and Future Capabilities of the Transonic Dynamics Tunnel from an Aeroelasticity Perspective

NASA Technical Reports Server (NTRS)

Cole, Stanley R.; Garcia, Jerry L.

2000-01-01

The NASA Langley Transonic Dynamics Tunnel (TDT) has provided a unique capability for aeroelastic testing for forty years. The facility has a rich history of significant contributions to the design of many United States commercial transports, military aircraft, launch vehicles, and spacecraft. The facility has many features that contribute to its uniqueness for aeroelasticity testing, perhaps the most important feature being the use of a heavy gas test medium to achieve higher test densities. Higher test medium densities substantially improve model-building requirements and therefore simplify the fabrication process for building aeroelastically scaled wind tunnel models. Aeroelastic scaling for the heavy gas results in lower model structural frequencies. Lower model frequencies tend to a make aeroelastic testing safer. This paper will describe major developments in the testing capabilities at the TDT throughout its history, the current status of the facility, and planned additions and improvements to its capabilities in the near future.
Speech Emotion Feature Selection Method Based on Contribution Analysis Algorithm of Neural Network

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang Xiaojia; Mao Qirong; Zhan Yongzhao

There are many emotion features. If all these features are employed to recognize emotions, redundant features may be existed. Furthermore, recognition result is unsatisfying and the cost of feature extraction is high. In this paper, a method to select speech emotion features based on contribution analysis algorithm of NN is presented. The emotion features are selected by using contribution analysis algorithm of NN from the 95 extracted features. Cluster analysis is applied to analyze the effectiveness for the features selected, and the time of feature extraction is evaluated. Finally, 24 emotion features selected are used to recognize six speech emotions.more » The experiments show that this method can improve the recognition rate and the time of feature extraction.« less
Aging and Circadian Rhythms

PubMed Central

Duffy, Jeanne F.; Zitting, Kirsi-Marja; Chinoy, Evan D.

2015-01-01

Aging is associated with numerous changes, including changes in sleep timing, duration, and quality. The circadian timing system interacts with a sleep-wake homeostatic system to regulate human sleep, including sleep timing and structure. Here, we review key features of the human circadian timing system, age-related changes in the circadian timing system, and how those changes may contribute to the observed alterations in sleep. PMID:26568120
Kacang Cerdik: A Conceptual Design of an Idea Management System

ERIC Educational Resources Information Center

Murah, Mohd Zamri; Abdullah, Zuraidah; Hassan, Rosilah; Bakar, Marini Abu; Mohamed, Ibrahim; Amin, Hazilah Mohd

2013-01-01

An idea management system is where ideas are stored and then can be evaluated and analyzed. It provides the structure and the platform for users to contribute ideas for innovation and creativity. Designing and developing an idea management system is a complex task because it involves many users and lot of ideas. Some of the critical features for…
Resonant photoemission spectroscopic studies of SnO2 thin films

NASA Astrophysics Data System (ADS)

Kumar, Sunil; Chauhan, R. S.; Panchal, Gyanendra; Singh, C. P.; Dar, Tanveer A.; Phase, D. M.; Choudhary, R. J.

2017-09-01

We report the structural and electronic properties of single phase, polycrystalline rutile tetragonal SnO2 thin film grown on Si (100) substrate by pulsed laser deposition technique. X-ray photoelectron and resonant photoemission spectroscopic (RPES) studies divulge that Sn is present in 4+ (˜91%) valence state with a very small involvement of 2+ (˜9%) valence state at the surface. Valence band spectrum of the film shows prominent contribution due to the Sn4+ valence state. RPES measurements were performed in the Sn 4d→5p photo absorption region. This study shows that O-2p, Sn-5s, and Sn-5p partial density of states are the main contributions to the valence band of this material. The resonance behavior of these three contributions has been analyzed. Constant initial state versus photon energy plots suggest that the low binding energy feature at ˜2.8 eV results from the hybridization of the O-2p and mixed valence states of Sn, while remaining features at higher binding energies are due to the hybridization between O-2p (bonding) orbitals and Sn4+ valence state.
Vibrational tug-of-war: The pKA dependence of the broad vibrational features of strongly hydrogen-bonded carboxylic acids.

PubMed

Van Hoozen, Brian L; Petersen, Poul B

2018-04-07

Medium and strong hydrogen bonds give rise to broad vibrational features frequently spanning several hundred wavenumbers and oftentimes exhibiting unusual substructures. These broad vibrational features can be modeled from first principles, in a reduced dimensional calculation, that adiabatically separates low-frequency modes, which modulate the hydrogen bond length, from high-frequency OH stretch and bend modes that contribute to the vibrational structure. Previously this method was used to investigate the origin of an unusual vibrational feature frequently found in the spectra of dimers between carboxylic acids and nitrogen-containing aromatic bases that spans over 900 cm -1 and contains two broad peaks. It was found that the width of this feature largely originates from low-frequency modes modulating the hydrogen bond length and that the structure results from Fermi resonance interactions. In this report, we examine how these features change with the relative acid and base strength of the components as reflected by their aqueous pK A values. Dimers with large pK A differences are found to have features that can extend to frequencies below 1000 cm -1 . The relationships between mean OH/NH frequency, aqueous pK A , and O-N distance are examined in order to obtain a more rigorous understanding of the origin and shape of the vibrational features. The mean OH/NH frequencies are found to correlate well with O-N distances. The lowest OH stretch frequencies are found in dimer geometries with O-N distances between 2.5 and 2.6 Å. At larger O-N distances, the hydrogen bonding interaction is not as strong, resulting in higher OH stretch frequencies. When the O-N distance is smaller than 2.5 Å, the limited space between the O and N determines the OH stretch frequency, which gives rise to frequencies that decrease with O-N distances. These two effects place a lower limit on the OH stretch frequency which is calculated to be near 700 cm -1 . Understanding how the vibrational features of strongly hydrogen-bonded structures depend on the relative pK A and other structural parameters will guide studies of biological structures and analysis of proton transfer studies using photoacids.
Prediction of brain-computer interface aptitude from individual brain structure.

PubMed

Halder, S; Varkuti, B; Bogdan, M; Kübler, A; Rosenstiel, W; Sitaram, R; Birbaumer, N

2013-01-01

Brain-computer interface (BCI) provide a non-muscular communication channel for patients with impairments of the motor system. A significant number of BCI users is unable to obtain voluntary control of a BCI-system in proper time. This makes methods that can be used to determine the aptitude of a user necessary. We hypothesized that integrity and connectivity of involved white matter connections may serve as a predictor of individual BCI-performance. Therefore, we analyzed structural data from anatomical scans and DTI of motor imagery BCI-users differentiated into high and low BCI-aptitude groups based on their overall performance. Using a machine learning classification method we identified discriminating structural brain trait features and correlated the best features with a continuous measure of individual BCI-performance. Prediction of the aptitude group of each participant was possible with near perfect accuracy (one error). Tissue volumetric analysis yielded only poor classification results. In contrast, the structural integrity and myelination quality of deep white matter structures such as the Corpus Callosum, Cingulum, and Superior Fronto-Occipital Fascicle were positively correlated with individual BCI-performance. This confirms that structural brain traits contribute to individual performance in BCI use.
Prediction of brain-computer interface aptitude from individual brain structure

PubMed Central

Halder, S.; Varkuti, B.; Bogdan, M.; Kübler, A.; Rosenstiel, W.; Sitaram, R.; Birbaumer, N.

2013-01-01

Objective: Brain-computer interface (BCI) provide a non-muscular communication channel for patients with impairments of the motor system. A significant number of BCI users is unable to obtain voluntary control of a BCI-system in proper time. This makes methods that can be used to determine the aptitude of a user necessary. Methods: We hypothesized that integrity and connectivity of involved white matter connections may serve as a predictor of individual BCI-performance. Therefore, we analyzed structural data from anatomical scans and DTI of motor imagery BCI-users differentiated into high and low BCI-aptitude groups based on their overall performance. Results: Using a machine learning classification method we identified discriminating structural brain trait features and correlated the best features with a continuous measure of individual BCI-performance. Prediction of the aptitude group of each participant was possible with near perfect accuracy (one error). Conclusions: Tissue volumetric analysis yielded only poor classification results. In contrast, the structural integrity and myelination quality of deep white matter structures such as the Corpus Callosum, Cingulum, and Superior Fronto-Occipital Fascicle were positively correlated with individual BCI-performance. Significance: This confirms that structural brain traits contribute to individual performance in BCI use. PMID:23565083
Structure and mechanical behavior of human hair.

PubMed

Yu, Yang; Yang, Wen; Wang, Bin; Meyers, Marc André

2017-04-01

The understanding of the mechanical behavior of hair under various conditions broadens our knowledge in biological materials science and contributes to the cosmetic industry. The hierarchical organization of hair is studied from the intermediate filament to the structural levels. The effects of strain rate, relative humidity, and temperature are evaluated. Hair exhibits a high tensile strength, 150-270MPa, which is significantly dependent on strain rate and humidity. The strain-rate sensitivity, approximately 0.06-0.1, is comparable to that of other keratinous materials and common synthetic polymers. The structures of the internal cortex and surface cuticle are affected by the large tensile extension. One distinguishing feature, the unwinding of the α-helix and the possible transformation to β-sheet structure of keratin under tension, which affects the ductility of hair, is analytically evaluated and incorporated into a constitutive equation. A good agreement with the experimental results is obtained. This model elucidates the tensile response of the α-keratin fibers. The contributions of elastic and plastic strains on reloading are evaluated and correlated to structural changes. Copyright © 2016 Elsevier B.V. All rights reserved.
[Anterior dislocation of the popliteus tendon].

PubMed

Martinez Molina, Oscar

2009-01-01

Review the most relevant aspects of the posterolateral corner anatomy of the knee, based on the analysis of papers that throughout the years have made important contributions to the knowledge of these structures. Last et al rejected the idea that the popliteal tendon is an isolated structure, suggesting rather that its variants are closely linked to other anatomical structures. The studies by Tria et al contributed the features of the tendon as it attaches to the lateral condyle, just to mention a couple of examples. This is the case of a 48 year-old female patient with a knee injury caused by an external rotation mechanism. Clinical features included pain, a protruding sensation in the lateral aspect of the knee, and voluntary pseudoblocking resulting from external rotation maneuvers. Knee arthroscopy was performed and dislocation of the popliteal tendon anterior to the lateral condyle was diagnosed, besides a longitudinal tear. The tendon was repositioned, radiofrequency was applied to both the tendon and the popliteal hiatus, and the former was kept in place with a plaster cast worn for 6 weeks. Even though the isolated tear or avulsion of the tendon has already been reported, the dislocation or instability of the popliteal tendon as it relates to the lateral femoral condyle has apparently not been approached yet. As we did in this case, other authors have also confirmed the diagnosis arthroscopically, Naver in 1985, Rose in 1988, and Burstein in 1990.
Analogues of the epoxy resin monomer diglycidyl ether of bisphenol F: effects on contact allergenic potency and cytotoxicity.

PubMed

O'Boyle, Niamh M; Delaine, Tamara; Luthman, Kristina; Natsch, Andreas; Karlberg, Ann-Therese

2012-11-19

Diglycidyl ethers of bisphenol A (DGEBA) and bisphenol F (DGEBF) are widely used as components in epoxy resin thermosetting products. They are known to cause occupational and nonoccupational allergic contact dermatitis. The aim of this study is to investigate analogues of DGEBF with regard to contact allergy and cytotoxicity. A comprehensive knowledge of the structural features that contribute to the allergenic and cytotoxic effects of DGEBF will guide the development of future novel epoxy resin systems with reduced health hazards for those coming into contact with them. It was found that the allergenic effects of DGEBF were dependent on its terminal epoxide groups. In contrast, it was found that the cytotoxicity in monolayer cell culture was dependent not only on the presence of epoxide groups but also on other structural features.
Biological features of hepatitis B virus isolates from patients based on full-length genomic analysis.

PubMed

Wen, Yu-Mei; Wang, Yong-Xiang

2009-01-01

The mechanisms for HBV persistence and the pathogenesis of chronic HB have been shown mainly due to defects in host immune responses. However, HBV isolates with different biological features may also contribute to different clinical outcomes and epidemiological implications in viral hepatitis B (HB). This review presents interesting biological features of HBV isolates based on the structural and functional analysis of full-length HBV isolates from various patients. Among isolates from children after failure of HB vaccination, 129L mutant at the 'a' determinant was found with normal binding efficiency to anti-HBs, but with reduced immunogenicity, which could initiate persistent HBV infections. Isolates from fulminant hepatitis (FH) B patients were not all highly replicative, but differences in capacities of anti-HBs induction could be involved in the pathogenesis of FH. The high replicative competency of isolates from hepatocellular carcinoma (HCC) patients could result in enhanced immune-mediated cytopathic effects against HBV viral proteins, and increased transactivating activity by the X protein. The mechanism of a double-spliced variant in enhancing replication of the wild-type virus is presented. The importance of integrating structural and functional analysis to reveal biological features of HBV isolates in viral pathogenesis is discussed.
MCORES: a system for noun phrase coreference resolution for clinical records.

PubMed

Bodnari, Andreea; Szolovits, Peter; Uzuner, Özlem

2012-01-01

Narratives of electronic medical records contain information that can be useful for clinical practice and multi-purpose research. This information needs to be put into a structured form before it can be used by automated systems. Coreference resolution is a step in the transformation of narratives into a structured form. This study presents a medical coreference resolution system (MCORES) for noun phrases in four frequently used clinical semantic categories: persons, problems, treatments, and tests. MCORES treats coreference resolution as a binary classification task. Given a pair of concepts from a semantic category, it determines coreferent pairs and clusters them into chains. MCORES uses an enhanced set of lexical, syntactic, and semantic features. Some MCORES features measure the distance between various representations of the concepts in a pair and can be asymmetric. MCORES was compared with an in-house baseline that uses only single-perspective 'token overlap' and 'number agreement' features. MCORES was shown to outperform the baseline; its enhanced features contribute significantly to performance. In addition to the baseline, MCORES was compared against two available third-party, open-domain systems, RECONCILE(ACL09) and the Beautiful Anaphora Resolution Toolkit (BART). MCORES was shown to outperform both of these systems on clinical records.
Does my face FIT?: a face image task reveals structure and distortions of facial feature representation.

PubMed

Fuentes, Christina T; Runa, Catarina; Blanco, Xenxo Alvarez; Orvalho, Verónica; Haggard, Patrick

2013-01-01

Despite extensive research on face perception, few studies have investigated individuals' knowledge about the physical features of their own face. In this study, 50 participants indicated the location of key features of their own face, relative to an anchor point corresponding to the tip of the nose, and the results were compared to the true location of the same individual's features from a standardised photograph. Horizontal and vertical errors were analysed separately. An overall bias to underestimate vertical distances revealed a distorted face representation, with reduced face height. Factor analyses were used to identify separable subconfigurations of facial features with correlated localisation errors. Independent representations of upper and lower facial features emerged from the data pattern. The major source of variation across individuals was in representation of face shape, with a spectrum from tall/thin to short/wide representation. Visual identification of one's own face is excellent, and facial features are routinely used for establishing personal identity. However, our results show that spatial knowledge of one's own face is remarkably poor, suggesting that face representation may not contribute strongly to self-awareness.
The Power of Materials Science Tools for Gaining Insights into Organic Semiconductors

NASA Astrophysics Data System (ADS)

Treat, Neil D.; Westacott, Paul; Stingelin, Natalie

2015-07-01

The structure of organic semiconductors can be complex because features from the molecular level (such as molecular conformation) to the micrometer scale (such as the volume fraction and composition of phases, phase distribution, and domain size) contribute to the definition of the optoelectronic landscape of the final architectures and, hence, to device performance. As a consequence, a detailed understanding of how to manipulate molecular ordering, e.g., through knowledge of relevant phase transitions, of the solidification process, of relevant solidification mechanisms, and of kinetic factors, is required to induce the desired optoelectronic response. In this review, we discuss relevant structural features of single-component and multicomponent systems; provide a case study of the multifaceted structure that polymer:fullerene systems can adopt; and highlight relevant solidification mechanisms such as nucleation and growth, liquid-liquid phase separation, and spinodal decomposition. In addition, cocrystal formation, solid solutions, and eutectic systems are treated and their relevance within the optoelectronic area emphasized.
Sensory Hair Cells: An Introduction to Structure and Physiology.

PubMed

McPherson, Duane R

2018-06-18

Sensory hair cells are specialized secondary sensory cells that mediate our senses of hearing, balance, linear acceleration, and angular acceleration (head rotation). In addition, hair cells in fish and amphibians mediate sensitivity to water movement through the lateral line system, and closely related electroreceptive cells mediate sensitivity to low-voltage electric fields in the aquatic environment of many fish species and several species of amphibian.Sensory hair cells share many structural and functional features across all vertebrate groups, while at the same time they are specialized for employment in a wide variety of sensory tasks. The complexity of hair cell structure is large, and the diversity of hair cell applications in sensory systems exceeds that seen for most, if not all, sensory cell types. The intent of this review is to summarize the more significant structural features and some of the more interesting and important physiological mechanisms that have been elucidated thus far. Outside vertebrates, hair cells are only known to exist in the coronal organ of tunicates. Electrical resonance, electromotility, and their exquisite mechanical sensitivity all contribute to the attractiveness of hair cells as a research subject.
Molecular determinants of enzyme cold adaptation: comparative structural and computational studies of cold- and warm-adapted enzymes.

PubMed

Papaleo, Elena; Tiberti, Matteo; Invernizzi, Gaetano; Pasi, Marco; Ranzani, Valeria

2011-11-01

The identification of molecular mechanisms underlying enzyme cold adaptation is a hot-topic both for fundamental research and industrial applications. In the present contribution, we review the last decades of structural computational investigations on cold-adapted enzymes in comparison to their warm-adapted counterparts. Comparative sequence and structural studies allow the definition of a multitude of adaptation strategies. Different enzymes carried out diverse mechanisms to adapt to low temperatures, so that a general theory for enzyme cold adaptation cannot be formulated. However, some common features can be traced in dynamic and flexibility properties of these enzymes, as well as in their intra- and inter-molecular interaction networks. Interestingly, the current data suggest that a family-centered point of view is necessary in the comparative analyses of cold- and warm-adapted enzymes. In fact, enzymes belonging to the same family or superfamily, thus sharing at least the three-dimensional fold and common features of the functional sites, have evolved similar structural and dynamic patterns to overcome the detrimental effects of low temperatures.
Joint L2,1 Norm and Fisher Discrimination Constrained Feature Selection for Rational Synthesis of Microporous Aluminophosphates.

PubMed

Qi, Miao; Wang, Ting; Yi, Yugen; Gao, Na; Kong, Jun; Wang, Jianzhong

2017-04-01

Feature selection has been regarded as an effective tool to help researchers understand the generating process of data. For mining the synthesis mechanism of microporous AlPOs, this paper proposes a novel feature selection method by joint l 2,1 norm and Fisher discrimination constraints (JNFDC). In order to obtain more effective feature subset, the proposed method can be achieved in two steps. The first step is to rank the features according to sparse and discriminative constraints. The second step is to establish predictive model with the ranked features, and select the most significant features in the light of the contribution of improving the predictive accuracy. To the best of our knowledge, JNFDC is the first work which employs the sparse representation theory to explore the synthesis mechanism of six kinds of pore rings. Numerical simulations demonstrate that our proposed method can select significant features affecting the specified structural property and improve the predictive accuracy. Moreover, comparison results show that JNFDC can obtain better predictive performances than some other state-of-the-art feature selection methods. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Design of an activity landscape view taking compound-based feature probabilities into account.

PubMed

Zhang, Bijun; Vogt, Martin; Bajorath, Jürgen

2014-09-01

Activity landscapes (ALs) of compound data sets are rationalized as graphical representations that integrate similarity and potency relationships between active compounds. ALs enable the visualization of structure-activity relationship (SAR) information and are thus computational tools of interest for medicinal chemistry. For AL generation, similarity and potency relationships are typically evaluated in a pairwise manner and major AL features are assessed at the level of compound pairs. In this study, we add a conditional probability formalism to AL design that makes it possible to quantify the probability of individual compounds to contribute to characteristic AL features. Making this information graphically accessible in a molecular network-based AL representation is shown to further increase AL information content and helps to quickly focus on SAR-informative compound subsets. This feature probability-based AL variant extends the current spectrum of AL representations for medicinal chemistry applications.
A comparison of linear approaches to filter out environmental effects in structural health monitoring

NASA Astrophysics Data System (ADS)

Deraemaeker, A.; Worden, K.

2018-05-01

This paper discusses the possibility of using the Mahalanobis squared-distance to perform robust novelty detection in the presence of important environmental variability in a multivariate feature vector. By performing an eigenvalue decomposition of the covariance matrix used to compute that distance, it is shown that the Mahalanobis squared-distance can be written as the sum of independent terms which result from a transformation from the feature vector space to a space of independent variables. In general, especially when the size of the features vector is large, there are dominant eigenvalues and eigenvectors associated with the covariance matrix, so that a set of principal components can be defined. Because the associated eigenvalues are high, their contribution to the Mahalanobis squared-distance is low, while the contribution of the other components is high due to the low value of the associated eigenvalues. This analysis shows that the Mahalanobis distance naturally filters out the variability in the training data. This property can be used to remove the effect of the environment in damage detection, in much the same way as two other established techniques, principal component analysis and factor analysis. The three techniques are compared here using real experimental data from a wooden bridge for which the feature vector consists in eigenfrequencies and modeshapes collected under changing environmental conditions, as well as damaged conditions simulated with an added mass. The results confirm the similarity between the three techniques and the ability to filter out environmental effects, while keeping a high sensitivity to structural changes. The results also show that even after filtering out the environmental effects, the normality assumption cannot be made for the residual feature vector. An alternative is demonstrated here based on extreme value statistics which results in a much better threshold which avoids false positives in the training data, while allowing detection of all damaged cases.

Asymmetric Ion-Pairing Catalysis

PubMed Central

Brak, Katrien

2014-01-01

Charged intermediates and reagents are ubiquitous in organic transformations. The interaction of these ionic species with chiral neutral, anionic, or cationic small molecules has emerged as a powerful strategy for catalytic, enantioselective synthesis. This review describes developments in the burgeoning field of asymmetric ion-pairing catalysis with an emphasis on the insights that have been gleaned into the structural and mechanistic features that contribute to high asymmetric induction. PMID:23192886
FT-Raman investigation of milled-wood lignins : softwood, hardwood, and chemically modified black spruce lignins

Treesearch

Umesh P. Agarwal; James D. McSweeny; Sally A. Ralph

2011-01-01

Raman spectroscopy is being increasingly applied to study wood and other lignin-containing biomass/biomaterials. Ligninâs contribution to the Raman spectra of such materials needs to be understood in the context of various lignin structures, substructures, and functional groups so that lignin-specific features could be identified and the spectral information could be...
Forest attributes and fuel loads of riparian vs. upland stands in mountain pine beetle infested watersheds, southern Rocky Mountains [Chapter 13

Treesearch

Kathleen A. Dwire; Roberto A. Bazan; Robert Hubbard

2015-01-01

Extensive outbreaks of mountain pine beetle (MPB), spruce beetle (SB), and other insects are altering forest stand structure throughout the Western United States, and thereby increasing the natural heterogeneity of fuel distribution. Riparian forests frequently occur as narrow linear features in the landscape mosaic and can contribute to the spatial complexity of...
Complex inner core of the Earth: The last frontier of global seismology

NASA Astrophysics Data System (ADS)

Tkalčić, Hrvoje

2015-03-01

The days when the Earth's inner core (IC) was viewed as a homogeneous solid sphere surrounded by the liquid outer core (OC) are now behind us. Due to a limited number of data sampling the IC and a lack of experimentally controlled conditions in the deep Earth studies, it has been difficult to scrutinize competitive hypotheses in this active area of research. However, a number of new concepts linking IC structure and dynamics has been proposed lately to explain different types of seismological observations. A common denominator of recent observational work on the IC is increased complexity seen in IC physical properties such as its isotropic and anisotropic structure, attenuation, inner core boundary (ICB) topography, and its rotational dynamics. For example, small-scale features have been observed to exist as a widespread phenomenon in the uppermost inner core, probably superimposed on much longer-scale features. The characterization of small-scale features sheds light on the nature of the solidification process and helps in understanding seismologically observed hemispherical dichotomy of the IC. The existence of variations in the rate and level of solidification is a plausible physical outcome in an environment where vigorous compositional convection in the OC and variations in heat exchange across the ICB may control the process of crystal growth. However, further progress is hindered by the fact that the current traveltime data of PKIKP waves traversing the IC do not allow discriminating between variations in isotropic P wave velocity and velocity anisotropy. Future studies of attenuation in the IC might provide crucial information about IC structure, although another trade-off exists—that of the relative contribution of scattering versus viscoelastic attenuation and the connection with the material properties. Future installations of dense arrays, cross paths of waves that sample the IC, and corresponding array studies will be a powerful tool to image and clearly distinguish between viscoelastic and scattering attenuation, and isotropic- and anisotropic-heterogeneity related effects on traveltimes of core-sensitive body waves. This will then inevitably contribute to a better understanding of what the IC is made of, how it solidifies and how it contributes to the generation and dynamics of the geomagnetic field.
Carabelli's trait revisited: an examination of mesiolingual features at the enamel-dentine junction and enamel surface of Pan and Homo sapiens upper molars.

PubMed

Ortiz, Alejandra; Skinner, Matthew M; Bailey, Shara E; Hublin, Jean-Jacques

2012-10-01

Carabelli's trait is a morphological feature that frequently occurs on the mesiolingual aspect of Homo sapiens upper molars. Similar structures also referred to as Carabelli's trait have been reported in apes and fossil hominins. However, the morphological development and homology of these mesiolingual structures among hominoids are poorly understood. In this study, we employ micro-computed tomography to image the enamel-dentine junction (EDJ) and outer enamel surface (OES) of Pan (n = 48) and H. sapiens (n = 52) upper molars. We investigate the developmental origin of mesiolingual features in these taxa and establish the relative contribution of the EDJ and enamel cap to feature expression. Results demonstrate that mesiolingual features of H. sapiens molars develop at the EDJ and are similarly expressed at the OES. Morphological variation at both surfaces in this taxon can satisfactorily be assessed using standards for Carabelli's trait developed by the Arizona State University Dental Anthropology System (ASUDAS). Relative to H. sapiens, Pan has an even greater degree of correspondence in feature expression between the EDJ and OES. Morphological manifestations in Pan molars are not necessarily limited to the protocone and are best characterized by a lingual cingulum that cannot be captured by the ASUDAS. Cusp-like structures, similar to those seen in marked Carabelli's trait expressions in H. sapiens, were not found in Pan. This study provides a foundation for further analyses on the evolutionary history of mesiolingual dental traits within the hominoid lineage. It also highlights the wealth of morphological data that can be obtained at the EDJ for understanding tooth development and for characterizing tooth crown variation in worn fossil teeth. Copyright © 2012 Elsevier Ltd. All rights reserved.
Analysis of Structural Features Contributing to Weak Affinities of Ubiquitin/Protein Interactions.

PubMed

Cohen, Ariel; Rosenthal, Eran; Shifman, Julia M

2017-11-10

Ubiquitin is a small protein that enables one of the most common post-translational modifications, where the whole ubiquitin molecule is attached to various target proteins, forming mono- or polyubiquitin conjugations. As a prototypical multispecific protein, ubiquitin interacts non-covalently with a variety of proteins in the cell, including ubiquitin-modifying enzymes and ubiquitin receptors that recognize signals from ubiquitin-conjugated substrates. To enable recognition of multiple targets and to support fast dissociation from the ubiquitin modifying enzymes, ubiquitin/protein interactions are characterized with low affinities, frequently in the higher μM and lower mM range. To determine how structure encodes low binding affinity of ubiquitin/protein complexes, we analyzed structures of more than a hundred such complexes compiled in the Ubiquitin Structural Relational Database. We calculated various structure-based features of ubiquitin/protein binding interfaces and compared them to the same features of general protein-protein interactions (PPIs) with various functions and generally higher affinities. Our analysis shows that ubiquitin/protein binding interfaces on average do not differ in size and shape complementarity from interfaces of higher-affinity PPIs. However, they contain fewer favorable hydrogen bonds and more unfavorable hydrophobic/charge interactions. We further analyzed how binding interfaces change upon affinity maturation of ubiquitin toward its target proteins. We demonstrate that while different features are improved in different experiments, the majority of the evolved complexes exhibit better shape complementarity and hydrogen bond pattern compared to wild-type complexes. Our analysis helps to understand how low-affinity PPIs have evolved and how they could be converted into high-affinity PPIs. Copyright © 2017 Elsevier Ltd. All rights reserved.
Feature Matching of Historical Images Based on Geometry of Quadrilaterals

NASA Astrophysics Data System (ADS)

Maiwald, F.; Schneider, D.; Henze, F.; Münster, S.; Niebling, F.

2018-05-01

This contribution shows an approach to match historical images from the photo library of the Saxon State and University Library Dresden (SLUB) in the context of a historical three-dimensional city model of Dresden. In comparison to recent images, historical photography provides diverse factors which make an automatical image analysis (feature detection, feature matching and relative orientation of images) difficult. Due to e.g. film grain, dust particles or the digitalization process, historical images are often covered by noise interfering with the image signal needed for a robust feature matching. The presented approach uses quadrilaterals in image space as these are commonly available in man-made structures and façade images (windows, stones, claddings). It is explained how to generally detect quadrilaterals in images. Consequently, the properties of the quadrilaterals as well as the relationship to neighbouring quadrilaterals are used for the description and matching of feature points. The results show that most of the matches are robust and correct but still small in numbers.
Protein single-model quality assessment by feature-based probability density functions.

PubMed

Cao, Renzhi; Cheng, Jianlin

2016-04-04

Protein quality assessment (QA) has played an important role in protein structure prediction. We developed a novel single-model quality assessment method-Qprob. Qprob calculates the absolute error for each protein feature value against the true quality scores (i.e. GDT-TS scores) of protein structural models, and uses them to estimate its probability density distribution for quality assessment. Qprob has been blindly tested on the 11th Critical Assessment of Techniques for Protein Structure Prediction (CASP11) as MULTICOM-NOVEL server. The official CASP result shows that Qprob ranks as one of the top single-model QA methods. In addition, Qprob makes contributions to our protein tertiary structure predictor MULTICOM, which is officially ranked 3rd out of 143 predictors. The good performance shows that Qprob is good at assessing the quality of models of hard targets. These results demonstrate that this new probability density distribution based method is effective for protein single-model quality assessment and is useful for protein structure prediction. The webserver of Qprob is available at: http://calla.rnet.missouri.edu/qprob/. The software is now freely available in the web server of Qprob.
Non-Canonical G-quadruplexes cause the hCEB1 minisatellite instability in Saccharomyces cerevisiae

PubMed Central

Piazza, Aurèle; Cui, Xiaojie; Adrian, Michael; Samazan, Frédéric; Heddi, Brahim; Phan, Anh-Tuan; Nicolas, Alain G

2017-01-01

G-quadruplexes (G4) are polymorphic four-stranded structures formed by certain G-rich nucleic acids in vitro, but the sequence and structural features dictating their formation and function in vivo remains uncertain. Here we report a structure-function analysis of the complex hCEB1 G4-forming sequence. We isolated four G4 conformations in vitro, all of which bear unusual structural features: Form 1 bears a V-shaped loop and a snapback guanine; Form 2 contains a terminal G-triad; Form 3 bears a zero-nucleotide loop; and Form 4 is a zero-nucleotide loop monomer or an interlocked dimer. In vivo, Form 1 and Form 2 differently account for 2/3rd of the genomic instability of hCEB1 in two G4-stabilizing conditions. Form 3 and an unidentified form contribute to the remaining instability, while Form 4 has no detectable effect. This work underscores the structural polymorphisms originated from a single highly G-rich sequence and demonstrates the existence of non-canonical G4s in cells, thus broadening the definition of G4-forming sequences. DOI: http://dx.doi.org/10.7554/eLife.26884.001 PMID:28661396
Detection and localization of damage using empirical mode decomposition and multilevel support vector machine

NASA Astrophysics Data System (ADS)

Dushyanth, N. D.; Suma, M. N.; Latte, Mrityanjaya V.

2016-03-01

Damage in the structure may raise a significant amount of maintenance cost and serious safety problems. Hence detection of the damage at its early stage is of prime importance. The main contribution pursued in this investigation is to propose a generic optimal methodology to improve the accuracy of positioning of the flaw in a structure. This novel approach involves a two-step process. The first step essentially aims at extracting the damage-sensitive features from the received signal, and these extracted features are often termed the damage index or damage indices, serving as an indicator to know whether the damage is present or not. In particular, a multilevel SVM (support vector machine) plays a vital role in the distinction of faulty and healthy structures. Formerly, when a structure is unveiled as a damaged structure, in the subsequent step, the position of the damage is identified using Hilbert-Huang transform. The proposed algorithm has been evaluated in both simulation and experimental tests on a 6061 aluminum plate with dimensions 300 mm × 300 mm × 5 mm which accordingly yield considerable improvement in the accuracy of estimating the position of the flaw.
Multi-disciplinary team meetings in stroke rehabilitation: an observation study and conceptual framework.

PubMed

Tyson, S F; Burton, L; McGovern, A

2014-12-01

To explore how multi-disciplinary team meetings operate in stroke rehabilitation. Non-participant observation of multi-disciplinary team meetings and semi-structured interviews with attending staff. Twelve meetings were observed (at least one at each site) and 18 staff (one psychologist, one social worker; four nurses; four physiotherapists four occupational therapists, two speech and language therapists, one stroke co-ordinator and one stroke ward manager) were interviewed in eight in-patient stroke rehabilitation units. Multi-disciplinary team meetings in stroke rehabilitation were complex, demanding and highly varied. A model emerged which identified the main inputs to influence conduct of the meetings were personal contributions of the members and structure and format of the meetings. These were mediated by the team climate and leadership skills of the chair. The desired outputs; clinical decisions and the attributes of apparently effective meetings were identified by the staff. A notable difference between the meetings that staff considered effective and those that were not, was their structure and format. Successful meetings tended to feature a set agenda, structured documentation; formal use of measurement tools; pre-meeting preparation and skilled chairing. These features were often absent in meetings perceived to be ineffective. The main features of operation of multi-disciplinary team meetings have been identified which will enable assessment tools and interventions to improve effectiveness to be developed. © The Author(s) 2014.
New Implications on Genomic Adaptation Derived from the Helicobacter pylori Genome Comparison

PubMed Central

Lara-Ramírez, Edgar Eduardo; Segura-Cabrera, Aldo; Guo, Xianwu; Yu, Gongxin; García-Pérez, Carlos Armando; Rodríguez-Pérez, Mario A.

2011-01-01

Background Helicobacter pylori has a reduced genome and lives in a tough environment for long-term persistence. It evolved with its particular characteristics for biological adaptation. Because several H. pylori genome sequences are available, comparative analysis could help to better understand genomic adaptation of this particular bacterium. Principal Findings We analyzed nine H. pylori genomes with emphasis on microevolution from a different perspective. Inversion was an important factor to shape the genome structure. Illegitimate recombination not only led to genomic inversion but also inverted fragment duplication, both of which contributed to the creation of new genes and gene family, and further, homological recombination contributed to events of inversion. Based on the information of genomic rearrangement, the first genome scaffold structure of H. pylori last common ancestor was produced. The core genome consists of 1186 genes, of which 22 genes could particularly adapt to human stomach niche. H. pylori contains high proportion of pseudogenes whose genesis was principally caused by homopolynucleotide (HPN) mutations. Such mutations are reversible and facilitate the control of gene expression through the change of DNA structure. The reversible mutations and a quasi-panmictic feature could allow such genes or gene fragments frequently transferred within or between populations. Hence, pseudogenes could be a reservoir of adaptation materials and the HPN mutations could be favorable to H. pylori adaptation, leading to HPN accumulation on the genomes, which corresponds to a special feature of Helicobacter species: extremely high HPN composition of genome. Conclusion Our research demonstrated that both genome content and structure of H. pylori have been highly adapted to its particular life style. PMID:21387011
Anatomical features associated with water transport in imperforate tracheary elements of vessel-bearing angiosperms

PubMed Central

Sano, Yuzou; Morris, Hugh; Shimada, Hiroshi; Ronse De Craene, Louis P.; Jansen, Steven

2011-01-01

Background and Aims Imperforate tracheary elements (ITEs) in wood of vessel-bearing angiosperms may or may not transport water. Despite the significance of hydraulic transport for defining ITE types, the combination of cell structure with water transport visualization in planta has received little attention. This study provides a quantitative analysis of structural features associated with the conductive vs. non-conductive nature of ITEs. Methods Visualization of water transport was studied in 15 angiosperm species by dye injection and cryo-scanning electron microscopy. Structural features of ITEs were examined using light and electron microscopy. Key Results ITEs connected to each other by pit pairs with complete pit membranes contributed to water transport, while cells showing pit membranes with perforations up to 2 µm were hydraulically not functional. A close relationship was found between pit diameter and pit density, with both characters significantly higher in conductive than in non-conductive cells. In species with both conductive and non-conductive ITEs, a larger diameter was characteristic of the conductive cells. Water transport showed no apparent relationship with the length of ITEs and vessel grouping. Conclusions The structure and density of pits between ITEs represent the main anatomical characters determining water transport. The pit membrane structure of ITEs provides a reliable, but practically challenging, criterion to determine their conductive status. It is suggested that the term tracheids should strictly be used for conductive ITEs, while fibre-tracheids and libriform fibres are non-conductive. PMID:21385773
Electronic and structural properties at the interface between CuPc and graphene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tao, Yongsheng; College of Modern Science and Technology, China Jiliang University, Hangzhou 310018; Mao, Hongying

2015-01-07

The electronic and structural properties at Copper phthalocyanine (CuPc)/graphene have been studied using ultraviolet photoemission spectroscopy and first-principles density function theory calculation. The five emission features α, β, γ, δ, and ε originating from the CuPc molecules locate at 1.48, 3.66, 4.98, 6.90, and 9.04 eV, respectively. These features shift in binding energy with the increasing CuPc coverage. The feature α is mostly deriving from Cu 3d orbital with some contributions from C 2p orbital. Further theoretical calculation indicates that the adsorption of CuPc on a top site is the most favorable configuration, and the separation between the adsorbate and graphenemore » is about 3.47 Å. According to the density of states before and after CuPc adsorption, the LUMO of CuPc is slightly occupied, while the Dirac point of graphene slightly shift towards higher energy, suggesting that a small amount of electron transfer from graphene to CuPc upon contact.« less
ON THE ORIGIN OF THE 11.3 MICRON UNIDENTIFIED INFRARED EMISSION FEATURE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sadjadi, SeyedAbdolreza; Zhang, Yong; Kwok, Sun, E-mail: sunkwok@hku.hk

2015-07-01

The 11.3 μm emission feature is a prominent member of the family of unidentified infrared emission (UIE) bands and is frequently attributed to out-of-plane bending modes of polycyclic aromatic hydrocarbon (PAH) molecules. We have performed quantum mechanical calculations of 60 neutral PAH molecules and found that it is difficult to reconcile the observed astronomical feature with any or a mix of these PAH molecules. We have further analyzed the fitting of spectra of several astronomical objects by the NASA PAH database program and found that reasonable fittings to the observed spectra are only possible by including significant contributions from oxygen-more » and/or magnesium-containing molecules in the mix. A mix of pure PAH molecules, even including units of different sizes, geometry, and charged states, is unable to fit the astronomical spectra. Preliminary theoretical results on the vibrational spectra of simple molecules with mixed aromatic/aliphatic structures show that these structures have consistent clusters of vibrational modes and could be viable carriers of the UIE bands.« less
Constraints on inflation with LSS surveys: features in the primordial power spectrum

NASA Astrophysics Data System (ADS)

Palma, Gonzalo A.; Sapone, Domenico; Sypsas, Spyros

2018-06-01

We analyse the efficiency of future large scale structure surveys to unveil the presence of scale dependent features in the primordial spectrum—resulting from cosmic inflation—imprinted in the distribution of galaxies. Features may appear as a consequence of non-trivial dynamics during cosmic inflation, in which one or more background quantities experienced small but rapid deviations from their characteristic slow-roll evolution. We consider two families of features: localised features and oscillatory extended features. To characterise them we employ various possible templates parametrising their scale dependence and provide forecasts on the constraints on these parametrisations for LSST like surveys. We perform a Fisher matrix analysis for three observables: cosmic microwave background (CMB), galaxy clustering and weak lensing. We find that the combined data set of these observables will be able to limit the presence of features down to levels that are more restrictive than current constraints coming from CMB observations only. In particular, we address the possibility of gaining information on currently known deviations from scale invariance inferred from CMB data, such as the feature appearing at the l ~ 20 multipole (which is the main contribution to the low-l deficit) and another one around l ~ 800.
Discovering body site and severity modifiers in clinical texts

PubMed Central

Dligach, Dmitriy; Bethard, Steven; Becker, Lee; Miller, Timothy; Savova, Guergana K

2014-01-01

Objective To research computational methods for discovering body site and severity modifiers in clinical texts. Methods We cast the task of discovering body site and severity modifiers as a relation extraction problem in the context of a supervised machine learning framework. We utilize rich linguistic features to represent the pairs of relation arguments and delegate the decision about the nature of the relationship between them to a support vector machine model. We evaluate our models using two corpora that annotate body site and severity modifiers. We also compare the model performance to a number of rule-based baselines. We conduct cross-domain portability experiments. In addition, we carry out feature ablation experiments to determine the contribution of various feature groups. Finally, we perform error analysis and report the sources of errors. Results The performance of our method for discovering body site modifiers achieves F1 of 0.740–0.908 and our method for discovering severity modifiers achieves F1 of 0.905–0.929. Discussion Results indicate that both methods perform well on both in-domain and out-domain data, approaching the performance of human annotators. The most salient features are token and named entity features, although syntactic dependency features also contribute to the overall performance. The dominant sources of errors are infrequent patterns in the data and inability of the system to discern deeper semantic structures. Conclusions We investigated computational methods for discovering body site and severity modifiers in clinical texts. Our best system is released open source as part of the clinical Text Analysis and Knowledge Extraction System (cTAKES). PMID:24091648
Discovering body site and severity modifiers in clinical texts.

PubMed

Dligach, Dmitriy; Bethard, Steven; Becker, Lee; Miller, Timothy; Savova, Guergana K

2014-01-01

To research computational methods for discovering body site and severity modifiers in clinical texts. We cast the task of discovering body site and severity modifiers as a relation extraction problem in the context of a supervised machine learning framework. We utilize rich linguistic features to represent the pairs of relation arguments and delegate the decision about the nature of the relationship between them to a support vector machine model. We evaluate our models using two corpora that annotate body site and severity modifiers. We also compare the model performance to a number of rule-based baselines. We conduct cross-domain portability experiments. In addition, we carry out feature ablation experiments to determine the contribution of various feature groups. Finally, we perform error analysis and report the sources of errors. The performance of our method for discovering body site modifiers achieves F1 of 0.740-0.908 and our method for discovering severity modifiers achieves F1 of 0.905-0.929. Results indicate that both methods perform well on both in-domain and out-domain data, approaching the performance of human annotators. The most salient features are token and named entity features, although syntactic dependency features also contribute to the overall performance. The dominant sources of errors are infrequent patterns in the data and inability of the system to discern deeper semantic structures. We investigated computational methods for discovering body site and severity modifiers in clinical texts. Our best system is released open source as part of the clinical Text Analysis and Knowledge Extraction System (cTAKES).
Hierarchical Recurrent Neural Hashing for Image Retrieval With Hierarchical Convolutional Features.

PubMed

Lu, Xiaoqiang; Chen, Yaxiong; Li, Xuelong

Hashing has been an important and effective technology in image retrieval due to its computational efficiency and fast search speed. The traditional hashing methods usually learn hash functions to obtain binary codes by exploiting hand-crafted features, which cannot optimally represent the information of the sample. Recently, deep learning methods can achieve better performance, since deep learning architectures can learn more effective image representation features. However, these methods only use semantic features to generate hash codes by shallow projection but ignore texture details. In this paper, we proposed a novel hashing method, namely hierarchical recurrent neural hashing (HRNH), to exploit hierarchical recurrent neural network to generate effective hash codes. There are three contributions of this paper. First, a deep hashing method is proposed to extensively exploit both spatial details and semantic information, in which, we leverage hierarchical convolutional features to construct image pyramid representation. Second, our proposed deep network can exploit directly convolutional feature maps as input to preserve the spatial structure of convolutional feature maps. Finally, we propose a new loss function that considers the quantization error of binarizing the continuous embeddings into the discrete binary codes, and simultaneously maintains the semantic similarity and balanceable property of hash codes. Experimental results on four widely used data sets demonstrate that the proposed HRNH can achieve superior performance over other state-of-the-art hashing methods.Hashing has been an important and effective technology in image retrieval due to its computational efficiency and fast search speed. The traditional hashing methods usually learn hash functions to obtain binary codes by exploiting hand-crafted features, which cannot optimally represent the information of the sample. Recently, deep learning methods can achieve better performance, since deep learning architectures can learn more effective image representation features. However, these methods only use semantic features to generate hash codes by shallow projection but ignore texture details. In this paper, we proposed a novel hashing method, namely hierarchical recurrent neural hashing (HRNH), to exploit hierarchical recurrent neural network to generate effective hash codes. There are three contributions of this paper. First, a deep hashing method is proposed to extensively exploit both spatial details and semantic information, in which, we leverage hierarchical convolutional features to construct image pyramid representation. Second, our proposed deep network can exploit directly convolutional feature maps as input to preserve the spatial structure of convolutional feature maps. Finally, we propose a new loss function that considers the quantization error of binarizing the continuous embeddings into the discrete binary codes, and simultaneously maintains the semantic similarity and balanceable property of hash codes. Experimental results on four widely used data sets demonstrate that the proposed HRNH can achieve superior performance over other state-of-the-art hashing methods.
From Protein Structure to Small-Molecules: Recent Advances and Applications to Fragment-Based Drug Discovery.

PubMed

Ferreira, Leonardo G; Andricopulo, Adriano D

2017-01-01

Fragment-based drug discovery (FBDD) is a broadly used strategy in structure-guided ligand design, whereby low-molecular weight hits move from lead-like to drug-like compounds. Over the past 15 years, an increasingly important role of the integration of these strategies into industrial and academic research platforms has been successfully established, allowing outstanding contributions to drug discovery. One important factor for the current prominence of FBDD is the better coverage of the chemical space provided by fragment-like libraries. The development of the field relies on two features: (i) the growing number of structurally characterized drug targets and (ii) the enormous chemical diversity available for experimental and virtual screenings. Indeed, fragment-based campaigns have contributed to address major challenges in lead optimization, such as the appropriate physicochemical profile of clinical candidates. This perspective paper outlines the usefulness and applications of FBDD approaches in medicinal chemistry and drug design. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Free energy landscape of activation in a signaling protein at atomic resolution

PubMed Central

Pontiggia, F.; Pachov, D.V.; Clarkson, M.W.; Villali, J.; Hagan, M.F.; Pande, V.S.; Kern, D.

2015-01-01

The interconversion between inactive and active protein states, traditionally described by two static structures, is at the heart of signaling. However, how folded states interconvert is largely unknown due to the inability to experimentally observe transition pathways. Here we explore the free energy landscape of the bacterial response regulator NtrC by combining computation and NMR, and discover unexpected features underlying efficient signaling. We find that functional states are defined purely in kinetic and not structural terms. The need of a well-defined conformer, crucial to the active state, is absent in the inactive state, which comprises a heterogeneous collection of conformers. The transition between active and inactive states occurs through multiple pathways, facilitated by a number of nonnative transient hydrogen bonds, thus lowering the transition barrier through both entropic and enthalpic contributions. These findings may represent general features for functional conformational transitions within the folded state. PMID:26073309
Regulation of Mitochondrial Structure and Dynamics by the Cytoskeleton and Mechanical Factors.

PubMed

Bartolák-Suki, Erzsébet; Imsirovic, Jasmin; Nishibori, Yuichiro; Krishnan, Ramaswamy; Suki, Béla

2017-08-21

Mitochondria supply cells with energy in the form of ATP, guide apoptosis, and contribute to calcium buffering and reactive oxygen species production. To support these diverse functions, mitochondria form an extensive network with smaller clusters that are able to move along microtubules aided by motor proteins. Mitochondria are also associated with the actin network, which is involved in cellular responses to various mechanical factors. In this review, we discuss mitochondrial structure and function in relation to the cytoskeleton and various mechanical factors influencing cell functions. We first summarize the morphological features of mitochondria with an emphasis on fission and fusion as well as how network properties govern function. We then review the relationship between the mitochondria and the cytoskeletal structures, including mechanical interactions. We also discuss how stretch and its dynamic pattern affect mitochondrial structure and function. Finally, we present preliminary data on how extracellular matrix stiffness influences mitochondrial morphology and ATP generation. We conclude by discussing the more general role that mitochondria may play in mechanobiology and how the mechanosensitivity of mitochondria may contribute to the development of several diseases and aging.
Regulation of Mitochondrial Structure and Dynamics by the Cytoskeleton and Mechanical Factors

PubMed Central

Bartolák-Suki, Erzsébet; Imsirovic, Jasmin; Nishibori, Yuichiro; Krishnan, Ramaswamy; Suki, Béla

2017-01-01

Mitochondria supply cells with energy in the form of ATP, guide apoptosis, and contribute to calcium buffering and reactive oxygen species production. To support these diverse functions, mitochondria form an extensive network with smaller clusters that are able to move along microtubules aided by motor proteins. Mitochondria are also associated with the actin network, which is involved in cellular responses to various mechanical factors. In this review, we discuss mitochondrial structure and function in relation to the cytoskeleton and various mechanical factors influencing cell functions. We first summarize the morphological features of mitochondria with an emphasis on fission and fusion as well as how network properties govern function. We then review the relationship between the mitochondria and the cytoskeletal structures, including mechanical interactions. We also discuss how stretch and its dynamic pattern affect mitochondrial structure and function. Finally, we present preliminary data on how extracellular matrix stiffness influences mitochondrial morphology and ATP generation. We conclude by discussing the more general role that mitochondria may play in mechanobiology and how the mechanosensitivity of mitochondria may contribute to the development of several diseases and aging. PMID:28825689
The use of the Wigner Distribution to analyze structural impulse responses

NASA Technical Reports Server (NTRS)

Wahl, T. J.; Bolton, J. S.

1990-01-01

In this paper it is argued that the time-frequency analysis of structural impulse responses may be used to reveal the wave types carrying significant energy through a structure. Since each wave type is characterized by its own dispersion relation, each wave type may be associated with particular features appearing in the time-frequency domain representation of an impulse response. Here the Wigner Distribution is introduced as a means for obtaining appropriate time-frequency representations of impulse responses. Practical aspects of the calculation of the Wigner Distribution are discussed and examples of its application to the analysis of structural impulse responses are given. These examples will show that the Wigner Distribution may be conveniently used to distinguish between the contributions of various waves types to a total structural response.
Embedded Ultrasonics for SHM of Space Applications

DTIC Science & Technology

2012-07-30

information on material properties and other forms of damage such as cracks, structural fatigue and/or impact events. This synergistic aspect of the embedded...larger the phase shift. However, high excitation levels could contribute to sensor fatigue and levels in a range 15 to 20 (110 to 130 volts) are...joints each featuring three bolts. Piezoelectric wafers ( PZT ) with UNF electrodes were bonded to the isogrid panels using 3M 2216 epoxy
Single-Chain Folding of Synthetic Polymers: A Critical Update.

PubMed

Altintas, Ozcan; Barner-Kowollik, Christopher

2015-11-23

The current contribution serves as a critical update to a previous feature article from us (Macromol. Rapid Commun. 2012, 33, 958-971), and highlights the latest advances in the preparation of single chain polymeric nanoparticles and initial-yet promising-attempts towards mimicking the structure of natural biomacromolecules via single-chain folding of well-defined linear polymers via so-called single chain selective point folding and repeat unit folding. The contribution covers selected examples from the literature published up to ca. September 2015. Our aim is not to provide an exhaustive review but rather highlight a selection of new and exciting examples for single-chain folding based on advanced macromolecular precision chemistry. Initially, the discussion focuses on the synthesis and characterization of single-chain folded structures via selective point folding. The second part of the feature article addresses the folding of well-defined single-chain polymers by means of repeat unit folding. The current state of the art in the field of single-chain folding indicates that repeat unit folding-driven nanoparticle preparation is well-advanced, while initial encouraging steps towards building selective point folding systems have been taken. In addition, a summary of the-in our view-open key questions is provided that may guide future biomimetic design efforts. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Glaciers and Sea Level Rise

NASA Image and Video Library

2013-05-15

An airplane drops essential support on the Austfonna Ice Cap in Svalbard (Norwegian Arctic). The triangular structure is a corner reflector used as ground reference for airborne radar surveys. To learn about the contributions of glaciers to sea level rise, visit: www.nasa.gov/topics/earth/features/glacier-sea-rise.html Credit: Andrea Taurisano, Norwegian Polar Institute NASA image use policy. NASA Goddard Space Flight Center enables NASA’s mission through four scientific endeavors: Earth Science, Heliophysics, Solar System Exploration, and Astrophysics. Goddard plays a leading role in NASA’s accomplishments by contributing compelling scientific knowledge to advance the Agency’s mission. Follow us on Twitter Like us on Facebook Find us on Instagram
X-ray free electron lasers motivate bioanalytical characterization of protein nanocrystals: serial femtosecond crystallography.

PubMed

Bogan, Michael J

2013-04-02

Atomic resolution structures of large biomacromolecular complexes can now be recorded at room temperature from crystals with submicrometer dimensions using intense femtosecond pulses delivered by the world's largest and most powerful X-ray machine, a laser called the Linac Coherent Light Source. Abundant opportunities exist for the bioanalytical sciences to help extend this revolutionary advance in structural biology to the ultimate goal of recording molecular-movies of noncrystalline biomacromolecules. This Feature will introduce the concept of serial femtosecond crystallography to the nonexpert, briefly review progress to date, and highlight some potential contributions from the analytical sciences.
Link prediction based on local weighted paths for complex networks

NASA Astrophysics Data System (ADS)

Yao, Yabing; Zhang, Ruisheng; Yang, Fan; Yuan, Yongna; Hu, Rongjing; Zhao, Zhili

As a significant problem in complex networks, link prediction aims to find the missing and future links between two unconnected nodes by estimating the existence likelihood of potential links. It plays an important role in understanding the evolution mechanism of networks and has broad applications in practice. In order to improve prediction performance, a variety of structural similarity-based methods that rely on different topological features have been put forward. As one topological feature, the path information between node pairs is utilized to calculate the node similarity. However, many path-dependent methods neglect the different contributions of paths for a pair of nodes. In this paper, a local weighted path (LWP) index is proposed to differentiate the contributions between paths. The LWP index considers the effect of the link degrees of intermediate links and the connectivity influence of intermediate nodes on paths to quantify the path weight in the prediction procedure. The experimental results on 12 real-world networks show that the LWP index outperforms other seven prediction baselines.
Contribution of tin in electrochemical properties of zinc antimonate nanostructures: An electrode material for supercapacitors

NASA Astrophysics Data System (ADS)

Balasubramaniam, M.; Balakumar, S.

2018-04-01

Tin (Sn) doped ZnSb2O6 nanostructures was synthesized by chemical precipitation method and was used as an electrode material for supercapacitors to explore its electrochemical stability and potentiality as energy storage materials. Their characteristic structural, morphological and compositional features were investigated through XRD, FESEM and XPS analysis. Results showed that the nanostructures have well ordered crystalline features with spherical particle morphology. As the size and morphology are the vital parameters in exhibiting better electrochemical properties, the prepared nanostructures exhibited a significant specific capacitance of 222 F/g at a current density of 0.5 A/g respectively. While charging and discharging for 1000 cycles, the capacitance retention was enhanced to 105.0% which depicts the stability and activeness of electrochemical sites present in the Sn doped ZnSb2O6 nanostructures even after cycling. Hence, the inclusion of Sn into ZnSb2O6 has contributed in improving the electrochemical properties thereby it represents itself as a potential electrode material for supercapacitors.
Dissecting relative contributions of cis- and trans-determinants to nucleosome distribution by comparing Tetrahymena macronuclear and micronuclear chromatin.

PubMed

Xiong, Jie; Gao, Shan; Dui, Wen; Yang, Wentao; Chen, Xiao; Taverna, Sean D; Pearlman, Ronald E; Ashlock, Wendy; Miao, Wei; Liu, Yifan

2016-12-01

The ciliate protozoan Tetrahymena thermophila contains two types of structurally and functionally differentiated nuclei: the transcriptionally active somatic macronucleus (MAC) and the transcriptionally silent germ-line micronucleus (MIC). Here, we demonstrate that MAC features well-positioned nucleosomes downstream of transcription start sites and flanking splice sites. Transcription-associated trans-determinants promote nucleosome positioning in MAC. By contrast, nucleosomes in MIC are dramatically delocalized. Nucleosome occupancy in MAC and MIC are nonetheless highly correlated with each other, as well as with in vitro reconstitution and predictions based upon DNA sequence features, revealing unexpectedly strong contributions from cis-determinants. In particular, well-positioned nucleosomes are often matched with GC content oscillations. As many nucleosomes are coordinately accommodated by both cis- and trans-determinants, we propose that their distribution is shaped by the impact of these nucleosomes on the mutational and transcriptional landscape, and driven by evolutionary selection. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.
Rationale for a GRAVSAT-MAGSAT mission: A perspective on the problem of external/internal transient field effects

NASA Technical Reports Server (NTRS)

Hermance, J. F.

1985-01-01

The Earth's magnetic field at MAGSAT altitudes not only has contributions from the Earth's core and static magnetization in the lithosphere, but also from external electric current systems in the ionosphere and magnetosphere, along with induced electric currents flowing in the conducting earth. Hermance assessed these last two contributions; the external time-varying fields and their associated internal counter-parts which are electromagnetically induced. It is readily recognized that during periods of magnetic disturbance, external currents often contribute from 10's to 100's of nanoteslas (gammas) to observations of the Earth's field. Since static anomalies from lithospheric magnetization are of this same magnitude or less, these external source fields must be taken into account when attempting to delineate gross structural features in the crust.
A feedback mechanism converts individual cell features into a supracellular ECM structure in Drosophila trachea

PubMed Central

Öztürk-Çolak, Arzu; Moussian, Bernard; Araújo, Sofia J; Casanova, Jordi

2016-01-01

The extracellular matrix (ECM), a structure contributed to and commonly shared by many cells in an organism, plays an active role during morphogenesis. Here, we used the Drosophila tracheal system to study the complex relationship between the ECM and epithelial cells during development. We show that there is an active feedback mechanism between the apical ECM (aECM) and the apical F-actin in tracheal cells. Furthermore, we reveal that cell-cell junctions are key players in this aECM patterning and organisation and that individual cells contribute autonomously to their aECM. Strikingly, changes in the aECM influence the levels of phosphorylated Src42A (pSrc) at cell junctions. Therefore, we propose that Src42A phosphorylation levels provide a link for the ECM environment to ensure proper cytoskeletal organisation. DOI: http://dx.doi.org/10.7554/eLife.09373.001 PMID:26836303
Modular architecture of eukaryotic RNase P and RNase MRP revealed by electron microscopy.

PubMed

Hipp, Katharina; Galani, Kyriaki; Batisse, Claire; Prinz, Simone; Böttcher, Bettina

2012-04-01

Ribonuclease P (RNase P) and RNase MRP are closely related ribonucleoprotein enzymes, which process RNA substrates including tRNA precursors for RNase P and 5.8 S rRNA precursors, as well as some mRNAs, for RNase MRP. The structures of RNase P and RNase MRP have not yet been solved, so it is unclear how the proteins contribute to the structure of the complexes and how substrate specificity is determined. Using electron microscopy and image processing we show that eukaryotic RNase P and RNase MRP have a modular architecture, where proteins stabilize the RNA fold and contribute to cavities, channels and chambers between the modules. Such features are located at strategic positions for substrate recognition by shape and coordination of the cleaved-off sequence. These are also the sites of greatest difference between RNase P and RNase MRP, highlighting the importance of the adaptation of this region to the different substrates.
Building organizational supports for knowledge sharing in county human service organizations: a cross-case analysis of works-in-progress.

PubMed

Lee, Chris; Austin, Michael J

2012-01-01

Building on the literature related to evidence-based practice, knowledge management, and learning organizations, this cross-case analysis presents twelve works-in-progress in ten local public human service organizations seeking to develop their own knowledge sharing systems. The data for this cross-case analysis can be found in the various contributions to this Special Issue. The findings feature the developmental aspects of building a learning organization that include knowledge sharing systems featuring transparency, self-assessment, and dissemination and utilization. Implications for practice focus on the structure and processes involved in building knowledge sharing teams inside public human service organizations. Copyright © Taylor & Francis Group, LLC
[Psychopathologic traits of patients addicted to heroin].

PubMed

Cabal Bravo, J C; Bobes García, J; Vázquez Fernández, A; González-Quirós Corujo, P; Bousoño García, M; García Prieto, A; González García-Portilla, P

1989-01-01

The aim of our work is the search for some differential psychopathologic features in the heroin addict personality, through the 16 PF of Cattell (A form), which we try to contrast with other contributions from studies carried out up to the present. Moreover, other parameters of demographic and socioeconomic interest have been evaluated. Through the results we have gotten, it seems that there is a larger number of psychopathologic elements in the personality of the heroin addict, such as greater introversion, frustration, culpability, radicalism, self-sufficiency, anxiety, over-excitement, actions influenced by their feelings, and a minor acceptance of the rules of the group, though these features do not constitute a standard structure of personality.
Impaired visual search in rats reveals cholinergic contributions to feature binding in visuospatial attention.

PubMed

Botly, Leigh C P; De Rosa, Eve

2012-10-01

The visual search task established the feature integration theory of attention in humans and measures visuospatial attentional contributions to feature binding. We recently demonstrated that the neuromodulator acetylcholine (ACh), from the nucleus basalis magnocellularis (NBM), supports the attentional processes required for feature binding using a rat digging-based task. Additional research has demonstrated cholinergic contributions from the NBM to visuospatial attention in rats. Here, we combined these lines of evidence and employed visual search in rats to examine whether cortical cholinergic input supports visuospatial attention specifically for feature binding. We trained 18 male Long-Evans rats to perform visual search using touch screen-equipped operant chambers. Sessions comprised Feature Search (no feature binding required) and Conjunctive Search (feature binding required) trials using multiple stimulus set sizes. Following acquisition of visual search, 8 rats received bilateral NBM lesions using 192 IgG-saporin to selectively reduce cholinergic afferentation of the neocortex, which we hypothesized would selectively disrupt the visuospatial attentional processes needed for efficient conjunctive visual search. As expected, relative to sham-lesioned rats, ACh-NBM-lesioned rats took significantly longer to locate the target stimulus on Conjunctive Search, but not Feature Search trials, thus demonstrating that cholinergic contributions to visuospatial attention are important for feature binding in rats.
Oscillations contribute to memory consolidation by changing criticality and stability in the brain

NASA Astrophysics Data System (ADS)

Wu, Jiaxing; Skilling, Quinton; Ognjanovski, Nicolette; Aton, Sara; Zochowski, Michal

Oscillations are a universal feature of every level of brain dynamics and have been shown to contribute to many brain functions. To investigate the fundamental mechanism underpinning oscillatory activity, the properties of heterogeneous networks are compared in situations with and without oscillations. Our results show that both network criticality and stability are changed in the presence of oscillations. Criticality describes the network state of neuronal avalanche, a cascade of bursts of action potential firing in neural network. Stability measures how stable the spike timing relationship between neuron pairs is over time. Using a detailed spiking model, we found that the branching parameter σ changes relative to oscillation and structural network properties, corresponding to transmission among different critical states. Also, analysis of functional network structures shows that the oscillation helps to stabilize neuronal representation of memory. Further, quantitatively similar results are observed in biological data recorded in vivo. In summary, we have observed that, by regulating the neuronal firing pattern, oscillations affect both criticality and stability properties of the network, and thus contribute to memory formation.
The Distribution of the Informative Intensity of the Text in Terms of its Structure (On Materials of the English Texts in the Mining Sphere)

NASA Astrophysics Data System (ADS)

Znikina, Ludmila; Rozhneva, Elena

2017-11-01

The article deals with the distribution of informative intensity of the English-language scientific text based on its structural features contributing to the process of formalization of the scientific text and the preservation of the adequacy of the text with derived semantic information in relation to the primary. Discourse analysis is built on specific compositional and meaningful examples of scientific texts taken from the mining field. It also analyzes the adequacy of the translation of foreign texts into another language, the relationships between elements of linguistic systems, the degree of a formal conformance, translation with the specific objectives and information needs of the recipient. Some key words and ideas are emphasized in the paragraphs of the English-language mining scientific texts. The article gives the characteristic features of the structure of paragraphs of technical text and examples of constructions in English scientific texts based on a mining theme with the aim to explain the possible ways of their adequate translation.
Significant Centers of Tectonic Activity as Identified by Wrinkle Ridges for the Western Hemisphere of Mars

NASA Technical Reports Server (NTRS)

Anderson, R.C.; Haldemann, A. F. C.; Golombek, M. P.; Franklin, B. J.; Dohm, J. M.; Lias, J.

2000-01-01

The western hemisphere region of Mars has been the site of numerous scientific investigations regarding its tectonic evolution. For this region of Mars, the dominant tectonic region is the Tharsis province. Tharsis is characterized by an enormous system of radiating grabens and a circumferential system of wrinkle ridges. Past investigations of grabens associated with Tharsis have identified specific centers of tectonic activity. A recent structural analysis of the western hemisphere region of Mars which includes the Tharsis region, utilized 25,000 structures to determine the history of local and regional centers of tectonic activity based primarily on the spatial and temporal relationships of extensional features. This investigation revealed that Tharsis is more structurally complex (heterogeneous) than has been previously identified: it consists of numerous regional and local centers of tectonic activity (some are more dominant and/or more long lived than others). Here we use the same approach as Anderson et al. to determine whether the centers of tectonic activity that formed the extensional features also contributed to wrinkle ridge (compressional) formation.

Channel branching ratios in CH2CN- photodetachment: Rotational structure and vibrational energy redistribution in autodetachment

NASA Astrophysics Data System (ADS)

Lyle, Justin; Wedig, Olivia; Gulania, Sahil; Krylov, Anna I.; Mabbs, Richard

2017-12-01

We report photoelectron spectra of CH2CN-, recorded at photon energies between 13 460 and 15 384 cm-1, which show rapid intensity variations in particular detachment channels. The branching ratios for various spectral features reveal rotational structure associated with autodetachment from an intermediate anion state. Calculations using equation-of-motion coupled-cluster method with single and double excitations reveal the presence of two dipole-bound excited anion states (a singlet and a triplet). The computed oscillator strength for the transition to the singlet dipole-bound state provides an estimate of the autodetachment channel contribution to the total photoelectron yield. Analysis of the different spectral features allows identification of the dipole-bound and neutral vibrational levels involved in the autodetachment processes. For the most part, the autodetachment channels are consistent with the vibrational propensity rule and normal mode expectation. However, examination of the rotational structure shows that autodetachment from the ν3 (v = 1 and v = 2) levels of the dipole-bound state displays behavior counter to the normal mode expectation with the final state vibrational level belonging to a different mode.
Reconciling the Structural Attributes of Avian Antibodies*

PubMed Central

Conroy, Paul J.; Law, Ruby H. P.; Gilgunn, Sarah; Hearty, Stephen; Caradoc-Davies, Tom T.; Lloyd, Gordon; O'Kennedy, Richard J.; Whisstock, James C.

2014-01-01

Antibodies are high value therapeutic, diagnostic, biotechnological, and research tools. Combinatorial approaches to antibody discovery have facilitated access to unique antibodies by surpassing the diversity limitations of the natural repertoire, exploitation of immune repertoires from multiple species, and tailoring selections to isolate antibodies with desirable biophysical attributes. The V-gene repertoire of the chicken does not utilize highly diverse sequence and structures, which is in stark contrast to the mechanism employed by humans, mice, and primates. Recent exploitation of the avian immune system has generated high quality, high affinity antibodies to a wide range of antigens for a number of therapeutic, diagnostic and biotechnological applications. Furthermore, extensive examination of the amino acid characteristics of the chicken repertoire has provided significant insight into mechanisms employed by the avian immune system. A paucity of avian antibody crystal structures has limited our understanding of the structural consequences of these uniquely chicken features. This paper presents the crystal structure of two chicken single chain fragment variable (scFv) antibodies generated from large libraries by phage display against important human antigen targets, which capture two unique CDRL1 canonical classes in the presence and absence of a non-canonical disulfide constrained CDRH3. These structures cast light on the unique structural features of chicken antibodies and contribute further to our collective understanding of the unique mechanisms of diversity and biochemical attributes that render the chicken repertoire of particular value for antibody generation. PMID:24737329
Gene masking - a technique to improve accuracy for cancer classification with high dimensionality in microarray data.

PubMed

Saini, Harsh; Lal, Sunil Pranit; Naidu, Vimal Vikash; Pickering, Vincel Wince; Singh, Gurmeet; Tsunoda, Tatsuhiko; Sharma, Alok

2016-12-05

High dimensional feature space generally degrades classification in several applications. In this paper, we propose a strategy called gene masking, in which non-contributing dimensions are heuristically removed from the data to improve classification accuracy. Gene masking is implemented via a binary encoded genetic algorithm that can be integrated seamlessly with classifiers during the training phase of classification to perform feature selection. It can also be used to discriminate between features that contribute most to the classification, thereby, allowing researchers to isolate features that may have special significance. This technique was applied on publicly available datasets whereby it substantially reduced the number of features used for classification while maintaining high accuracies. The proposed technique can be extremely useful in feature selection as it heuristically removes non-contributing features to improve the performance of classifiers.
CAD scheme for detection of hemorrhages and exudates in ocular fundus images

NASA Astrophysics Data System (ADS)

Hatanaka, Yuji; Nakagawa, Toshiaki; Hayashi, Yoshinori; Mizukusa, Yutaka; Fujita, Akihiro; Kakogawa, Masakatsu; Kawase, Kazuhide; Hara, Takeshi; Fujita, Hiroshi

2007-03-01

This paper describes a method for detecting hemorrhages and exudates in ocular fundus images. The detection of hemorrhages and exudates is important in order to diagnose diabetic retinopathy. Diabetic retinopathy is one of the most significant factors contributing to blindness, and early detection and treatment are important. In this study, hemorrhages and exudates were automatically detected in fundus images without using fluorescein angiograms. Subsequently, the blood vessel regions incorrectly detected as hemorrhages were eliminated by first examining the structure of the blood vessels and then evaluating the length-to-width ratio. Finally, the false positives were eliminated by checking the following features extracted from candidate images: the number of pixels, contrast, 13 features calculated from the co-occurrence matrix, two features based on gray-level difference statistics, and two features calculated from the extrema method. The sensitivity of detecting hemorrhages in the fundus images was 85% and that of detecting exudates was 77%. Our fully automated scheme could accurately detect hemorrhages and exudates.
Ultrastructural changes of goat corpus luteum during the estrous cycle.

PubMed

Jiang, Yi-Fan; Hsu, Meng-Chieh; Cheng, Chiung-Hsiang; Tsui, Kuan-Hao; Chiu, Chih-Hsien

2016-07-01

The present study was designed to study the ultrastructure of goat corpora lutea (CL, n=10) and structural changes as related to steroidogenic functions during the estrous cycle. The reproduction status of goats was estimated by analyzing serum progesterone concentrations. The CL at various stages was surgically collected. To characterize ultrastructural features associated with steroidogenesis, tissue and cellular structures were studied. Blood supplies were examined based on features of the endothelial cells and capillary structures in the CL. Activated endothelial cells and developing vessels were observed in the early stage, whereas mature endothelial cells, accumulating extracellular matrix fibers, and stabilized vessels were observed in the middle and late stages of assessment. In the late stage of assessment, shrunken goat luteal cells scattered around the capillaries were detected and formed circular regression areas. Features of autophagy and luteal cell apoptosis were noted. In large luteal cells, steroidogenic organelles were present, including microvillar channels, endoplasmic reticulum, and mitochondria. Conformational changes in the endoplasmic reticulum and increased mitochondria with tubular cristae were observed in the early-middle CL transitions. In contrast, mitochondria swelled and the cristae transformed to the lamellar type in the late stage, suggesting that organelle plasticity could contribute to steroidogenesis in goat CL. In conclusion, results suggest angiogenesis occurs in early developing CL and programmed cell death occurred in the late stage of CL assessment in the present study. Structures and quantiles of steroidogenic organelles are correlated with the steroidogenic functions in goats. Copyright © 2016 Elsevier B.V. All rights reserved.
Chemical cross-linking and native mass spectrometry: A fruitful combination for structural biology

PubMed Central

Sinz, Andrea; Arlt, Christian; Chorev, Dror; Sharon, Michal

2015-01-01

Mass spectrometry (MS) is becoming increasingly popular in the field of structural biology for analyzing protein three-dimensional-structures and for mapping protein–protein interactions. In this review, the specific contributions of chemical crosslinking and native MS are outlined to reveal the structural features of proteins and protein assemblies. Both strategies are illustrated based on the examples of the tetrameric tumor suppressor protein p53 and multisubunit vinculin-Arp2/3 hybrid complexes. We describe the distinct advantages and limitations of each technique and highlight synergistic effects when both techniques are combined. Integrating both methods is especially useful for characterizing large protein assemblies and for capturing transient interactions. We also point out the future directions we foresee for a combination of in vivo crosslinking and native MS for structural investigation of intact protein assemblies. PMID:25970732
Evidence of active region imprints on the solar wind structure

NASA Technical Reports Server (NTRS)

Hick, P.; Jackson, B. V.

1995-01-01

A common descriptive framework for discussing the solar wind structure in the inner heliosphere uses the global magnetic field as a reference: low density, high velocity solar wind emanates from open magnetic fields, with high density, low speed solar wind flowing outward near the current sheet. In this picture, active regions, underlying closed magnetic field structures in the streamer belt, leave little or no imprint on the solar wind. We present evidence from interplanetary scintillation measurements of the 'disturbance factor' g that active regions play a role in modulating the solar wind and possibly contribute to the solar wind mass output. Hence we find that the traditional view of the solar wind, though useful in understanding many features of solar wind structure, is oversimplified and possibly neglects important aspects of solar wind dynamics
Computational and experimental studies of microvascular void features for passive-adaptation of structural panel dynamic properties

NASA Astrophysics Data System (ADS)

Sears, Nicholas C.; Harne, Ryan L.

2018-01-01

The performance, integrity, and safety of built-up structural systems are critical to their effective employment in diverse engineering applications. In conflict with these goals, harmonic or random excitations of structural panels may promote large amplitude oscillations that are particularly harmful when excitation energies are concentrated around natural frequencies. This contributes to fatigue concerns, performance degradation, and failure. While studies have considered active or passive damping treatments that adapt material characteristics and configurations for structural control, it remains to be understood how vibration properties of structural panels may be tailored via internal material transitions. Motivated to fill this knowledge gap, this research explores an idea of adapting the static and dynamic material distribution of panels through embedded microvascular channels and strategically placed voids that permit the internal movement of fluids within the panels for structural dynamic control. Finite element model and experimental investigations probe how redistributing material in the form of microscale voids influences the global vibration modes and natural frequencies of structural panels. Through parameter studies, the relationships among void shape, number, size, and location are quantified towards their contribution to the changing structural dynamics. For the panel composition and boundary conditions considered in this report, the findings reveal that transferring material between strategically placed voids may result in eigenfrequency changes as great as 10.0, 5.0, and 7.4% for the first, second, and third modes, respectively.
Building an automated SOAP classifier for emergency department reports.

PubMed

Mowery, Danielle; Wiebe, Janyce; Visweswaran, Shyam; Harkema, Henk; Chapman, Wendy W

2012-02-01

Information extraction applications that extract structured event and entity information from unstructured text can leverage knowledge of clinical report structure to improve performance. The Subjective, Objective, Assessment, Plan (SOAP) framework, used to structure progress notes to facilitate problem-specific, clinical decision making by physicians, is one example of a well-known, canonical structure in the medical domain. Although its applicability to structuring data is understood, its contribution to information extraction tasks has not yet been determined. The first step to evaluating the SOAP framework's usefulness for clinical information extraction is to apply the model to clinical narratives and develop an automated SOAP classifier that classifies sentences from clinical reports. In this quantitative study, we applied the SOAP framework to sentences from emergency department reports, and trained and evaluated SOAP classifiers built with various linguistic features. We found the SOAP framework can be applied manually to emergency department reports with high agreement (Cohen's kappa coefficients over 0.70). Using a variety of features, we found classifiers for each SOAP class can be created with moderate to outstanding performance with F(1) scores of 93.9 (subjective), 94.5 (objective), 75.7 (assessment), and 77.0 (plan). We look forward to expanding the framework and applying the SOAP classification to clinical information extraction tasks. Copyright © 2011. Published by Elsevier Inc.
Predicting hot spots in protein interfaces based on protrusion index, pseudo hydrophobicity and electron-ion interaction pseudopotential features

PubMed Central

Xia, Junfeng; Yue, Zhenyu; Di, Yunqiang; Zhu, Xiaolei; Zheng, Chun-Hou

2016-01-01

The identification of hot spots, a small subset of protein interfaces that accounts for the majority of binding free energy, is becoming more important for the research of drug design and cancer development. Based on our previous methods (APIS and KFC2), here we proposed a novel hot spot prediction method. For each hot spot residue, we firstly constructed a wide variety of 108 sequence, structural, and neighborhood features to characterize potential hot spot residues, including conventional ones and new one (pseudo hydrophobicity) exploited in this study. We then selected 3 top-ranking features that contribute the most in the classification by a two-step feature selection process consisting of minimal-redundancy-maximal-relevance algorithm and an exhaustive search method. We used support vector machines to build our final prediction model. When testing our model on an independent test set, our method showed the highest F1-score of 0.70 and MCC of 0.46 comparing with the existing state-of-the-art hot spot prediction methods. Our results indicate that these features are more effective than the conventional features considered previously, and that the combination of our and traditional features may support the creation of a discriminative feature set for efficient prediction of hot spots in protein interfaces. PMID:26934646
DemQSAR: predicting human volume of distribution and clearance of drugs

NASA Astrophysics Data System (ADS)

Demir-Kavuk, Ozgur; Bentzien, Jörg; Muegge, Ingo; Knapp, Ernst-Walter

2011-12-01

In silico methods characterizing molecular compounds with respect to pharmacologically relevant properties can accelerate the identification of new drugs and reduce their development costs. Quantitative structure-activity/-property relationship (QSAR/QSPR) correlate structure and physico-chemical properties of molecular compounds with a specific functional activity/property under study. Typically a large number of molecular features are generated for the compounds. In many cases the number of generated features exceeds the number of molecular compounds with known property values that are available for learning. Machine learning methods tend to overfit the training data in such situations, i.e. the method adjusts to very specific features of the training data, which are not characteristic for the considered property. This problem can be alleviated by diminishing the influence of unimportant, redundant or even misleading features. A better strategy is to eliminate such features completely. Ideally, a molecular property can be described by a small number of features that are chemically interpretable. The purpose of the present contribution is to provide a predictive modeling approach, which combines feature generation, feature selection, model building and control of overtraining into a single application called DemQSAR. DemQSAR is used to predict human volume of distribution (VDss) and human clearance (CL). To control overtraining, quadratic and linear regularization terms were employed. A recursive feature selection approach is used to reduce the number of descriptors. The prediction performance is as good as the best predictions reported in the recent literature. The example presented here demonstrates that DemQSAR can generate a model that uses very few features while maintaining high predictive power. A standalone DemQSAR Java application for model building of any user defined property as well as a web interface for the prediction of human VDss and CL is available on the webpage of DemPRED: http://agknapp.chemie.fu-berlin.de/dempred/.
DemQSAR: predicting human volume of distribution and clearance of drugs.

PubMed

Demir-Kavuk, Ozgur; Bentzien, Jörg; Muegge, Ingo; Knapp, Ernst-Walter

2011-12-01

In silico methods characterizing molecular compounds with respect to pharmacologically relevant properties can accelerate the identification of new drugs and reduce their development costs. Quantitative structure-activity/-property relationship (QSAR/QSPR) correlate structure and physico-chemical properties of molecular compounds with a specific functional activity/property under study. Typically a large number of molecular features are generated for the compounds. In many cases the number of generated features exceeds the number of molecular compounds with known property values that are available for learning. Machine learning methods tend to overfit the training data in such situations, i.e. the method adjusts to very specific features of the training data, which are not characteristic for the considered property. This problem can be alleviated by diminishing the influence of unimportant, redundant or even misleading features. A better strategy is to eliminate such features completely. Ideally, a molecular property can be described by a small number of features that are chemically interpretable. The purpose of the present contribution is to provide a predictive modeling approach, which combines feature generation, feature selection, model building and control of overtraining into a single application called DemQSAR. DemQSAR is used to predict human volume of distribution (VD(ss)) and human clearance (CL). To control overtraining, quadratic and linear regularization terms were employed. A recursive feature selection approach is used to reduce the number of descriptors. The prediction performance is as good as the best predictions reported in the recent literature. The example presented here demonstrates that DemQSAR can generate a model that uses very few features while maintaining high predictive power. A standalone DemQSAR Java application for model building of any user defined property as well as a web interface for the prediction of human VD(ss) and CL is available on the webpage of DemPRED: http://agknapp.chemie.fu-berlin.de/dempred/ .
A feature-based approach to modeling protein-protein interaction hot spots.

PubMed

Cho, Kyu-il; Kim, Dongsup; Lee, Doheon

2009-05-01

Identifying features that effectively represent the energetic contribution of an individual interface residue to the interactions between proteins remains problematic. Here, we present several new features and show that they are more effective than conventional features. By combining the proposed features with conventional features, we develop a predictive model for interaction hot spots. Initially, 54 multifaceted features, composed of different levels of information including structure, sequence and molecular interaction information, are quantified. Then, to identify the best subset of features for predicting hot spots, feature selection is performed using a decision tree. Based on the selected features, a predictive model for hot spots is created using support vector machine (SVM) and tested on an independent test set. Our model shows better overall predictive accuracy than previous methods such as the alanine scanning methods Robetta and FOLDEF, and the knowledge-based method KFC. Subsequent analysis yields several findings about hot spots. As expected, hot spots have a larger relative surface area burial and are more hydrophobic than other residues. Unexpectedly, however, residue conservation displays a rather complicated tendency depending on the types of protein complexes, indicating that this feature is not good for identifying hot spots. Of the selected features, the weighted atomic packing density, relative surface area burial and weighted hydrophobicity are the top 3, with the weighted atomic packing density proving to be the most effective feature for predicting hot spots. Notably, we find that hot spots are closely related to pi-related interactions, especially pi . . . pi interactions.
Origin of spin reorientation transitions in antiferromagnetic MnPt-based alloys

NASA Astrophysics Data System (ADS)

Chang, P.-H.; Zhuravlev, I. A.; Belashchenko, K. D.

2018-04-01

Antiferromagnetic MnPt exhibits a spin reorientation transition (SRT) as a function of temperature, and off-stoichiometric Mn-Pt alloys also display SRTs as a function of concentration. The magnetocrystalline anisotropy in these alloys is studied using first-principles calculations based on the coherent potential approximation and the disordered local moment method. The anisotropy is fairly small and sensitive to the variations in composition and temperature due to the cancellation of large contributions from different parts of the Brillouin zone. Concentration and temperature-driven SRTs are found in reasonable agreement with experimental data. Contributions from specific band-structure features are identified and used to explain the origin of the SRTs.
Contribution of transposable elements and distal enhancers to evolution of human-specific features of interphase chromatin architecture in embryonic stem cells.

PubMed

Glinsky, Gennadi V

2018-03-01

Transposable elements have made major evolutionary impacts on creation of primate-specific and human-specific genomic regulatory loci and species-specific genomic regulatory networks (GRNs). Molecular and genetic definitions of human-specific changes to GRNs contributing to development of unique to human phenotypes remain a highly significant challenge. Genome-wide proximity placement analysis of diverse families of human-specific genomic regulatory loci (HSGRL) identified topologically associating domains (TADs) that are significantly enriched for HSGRL and designated rapidly evolving in human TADs. Here, the analysis of HSGRL, hESC-enriched enhancers, super-enhancers (SEs), and specific sub-TAD structures termed super-enhancer domains (SEDs) has been performed. In the hESC genome, 331 of 504 (66%) of SED-harboring TADs contain HSGRL and 68% of SEDs co-localize with HSGRL, suggesting that emergence of HSGRL may have rewired SED-associated GRNs within specific TADs by inserting novel and/or erasing existing non-coding regulatory sequences. Consequently, markedly distinct features of the principal regulatory structures of interphase chromatin evolved in the hESC genome compared to mouse: the SED quantity is 3-fold higher and the median SED size is significantly larger. Concomitantly, the overall TAD quantity is increased by 42% while the median TAD size is significantly decreased (p = 9.11E-37) in the hESC genome. Present analyses illustrate a putative global role for transposable elements and HSGRL in shaping the human-specific features of the interphase chromatin organization and functions, which are facilitated by accelerated creation of novel transcription factor binding sites and new enhancers driven by targeted placement of HSGRL at defined genomic coordinates. A trend toward the convergence of TAD and SED architectures of interphase chromatin in the hESC genome may reflect changes of 3D-folding patterns of linear chromatin fibers designed to enhance both regulatory complexity and functional precision of GRNs by creating predominantly a single gene (or a set of functionally linked genes) per regulatory domain structures. Collectively, present analyses reveal critical evolutionary contributions of transposable elements and distal enhancers to creation of thousands primate- and human-specific elements of a chromatin folding code, which defines the 3D context of interphase chromatin both restricting and facilitating biological functions of GRNs.
Laboratory investigation of the contribution of complex aromatic/aliphatic polycyclic hybrid molecular structures to interstellar ultraviolet extinction and infrared emission

NASA Technical Reports Server (NTRS)

Arnoult, K. M.; Wdowiak, T. J.; Beegle, L. W.

2000-01-01

We have demonstrated by experiment that, in an energetic environment, a simple polycyclic aromatic hydrocarbon (PAH) such as naphthalene will undergo chemical reactions that produce a wide array of more complex species (an aggregate). For a stellar wind of a highly evolved star (post-asymptotic giant branch [post-AGB]), this process would be in addition to what is expected from reactions occurring under thermodynamic equilibrium. A surprising result of that work was that produced in substantial abundance are hydrogenated forms that are hybrids of polycyclic aromatic and polycyclic alkanes. Infrared spectroscopy described here reveals a spectral character for these materials that has much in common with that observed for the constituents of circumstellar clouds of post-AGB stars. It can be demonstrated that a methylene (-CH2-) substructure, as in cycloalkanes, is the likely carrier of the 6.9 microns band emission of dust that has recently been formed around IRAS 22272+5433, NGC 7027, and CPD -56 8032. Ultraviolet spectroscopy previously done with a lower limit of 190 nm had revealed that this molecular aggregate can contribute to the interstellar extinction feature at 2175 angstroms. We have now extended our UV spectroscopy of these materials to 110 nm by a vacuum ultraviolet technique. That work, described here, reveals new spectral characteristics and describes how material newly formed during the late stages of stellar evolution could have produced an extinction feature claimed to exist at 1700 angstroms in the spectrum of HD 145502 and also how the newly formed hydrocarbon material would be transformed/aged in the general interstellar environment. The contribution of this molecular aggregate to the rise in interstellar extinction at wavelengths below 1500 angstroms is also examined. The panspectral measurements of the materials produced in the laboratory, using plasmas of H, He, N, and O to convert the simple PAH naphthalene to an aggregate of complex species, provide insight into possible molecular structure details of newly formed hydrocarbon-rich interstellar dust and its transformation into aged material that becomes resident in the interstellar medium. Specifically the presence of naphthalene-like and butadiene-like conjugated structures as chromophores for the 2175 angstroms ultraviolet extinction feature is indicated.
Structural evolution of 2D microporous covalent triazine-based framework toward the study of high-performance supercapacitors.

PubMed

Hao, Long; Ning, Jing; Luo, Bin; Wang, Bin; Zhang, Yunbo; Tang, Zhihong; Yang, Junhe; Thomas, Arne; Zhi, Linjie

2015-01-14

A series of nitrogen-containing micropore-donimated materials, porous triazine-based frameworks (PTFs), are constructed through the structural evolution of a 2D microporous covalent triazine-based framework. The PTFs feature predictable and controllable nitrogen doping and pore structures, which serve as a model-like system to more deeply understand the heteroatom effect and micropore effect in ionic liquid-based supercapacitors. The experimental results reveal that the nitrogen doping can enhance the supercapacitor performance mainly through affecting the relative permittivity of the electrode materials. Although microspores' contribution is not as obvious as the doped nitrogen, the great performances of the micropore-dominated PTF suggest that micropore-dominated materials still have great potential in ionic liquid-based supercapacitors.
Structure of chromatin and the linking number of DNA.

PubMed Central

Worcel, A; Strogatz, S; Riley, D

1981-01-01

Recent observations suggest that the basic supranucleosomal structure of chromatin is a zigzag helical ribbon with a repeat unit made of two nucleosomes connected by a relaxed spacer DNA. A remarkable feature of one particular ribbon is that it solves the apparent paradox between the number of DNA turns per nucleosome and the total linking number of a nucleosome-containing closed circular DNA molecule. We show here that the repeat unit of the proposed structure, which contains two nucleosomes with -1 3/4 DNA turns per nucleosome and one spacer crossover per repeat, contributes -2 to the linking number of closed circular DNA. Space-filling models show that the cylindrical 250-A chromatin fiber can be generated by twisting the ribbon. Images PMID:6940168
The biology and chemistry of the zoanthamine alkaloids.

PubMed

Behenna, Douglas C; Stockdill, Jennifer L; Stoltz, Brian M

2008-01-01

Marine natural products have long played an important role in natural products chemistry and drug discovery. Mirroring the rich variety and complicated interactions of the marine environment, the substances isolated from sea creatures tend to be incredibly diverse in both molecular structure and biological activity. The natural products isolated from the polyps of marine zoanthids are no exception. The zoanthamine alkaloids, the first of which were isolated over 20 years ago, are of particular interest to the synthetic community because they feature a novel structural framework and exhibit a broad range of biological activities. In this Review, we summarize the major contributions to understanding the zoanthamine natural products with regard to their isolation and structure determination, as well as studies on their biological activity and total synthesis.
Cortical Odor Processing in Health and Disease

PubMed Central

Wilson, Donald A.; Xu, Wenjin; Sadrian, Benjamin; Courtiol, Emmanuelle; Cohen, Yaniv; Barnes, Dylan C.

2014-01-01

The olfactory system has a rich cortical representation, including a large archicortical component present in most vertebrates, and in mammals neocortical components including the entorhinal and orbitofrontal cortices. Together, these cortical components contribute to normal odor perception and memory. They help transform the physicochemical features of volatile molecules inhaled or exhaled through the nose into the perception of odor objects with rich associative and hedonic aspects. This chapter focuses on how olfactory cortical areas contribute to odor perception and begins to explore why odor perception is so sensitive to disease and pathology. Odor perception is disrupted by a wide range of disorders including Alzheimer’s disease, Parkinson’s disease, schizophrenia, depression, autism, and early life exposure to toxins. This olfactory deficit often occurs despite maintained functioning in other sensory systems. Does the unusual network of olfactory cortical structures contribute to this sensitivity? PMID:24767487

EEG resolutions in detecting and decoding finger movements from spectral analysis

PubMed Central

Xiao, Ran; Ding, Lei

2015-01-01

Mu/beta rhythms are well-studied brain activities that originate from sensorimotor cortices. These rhythms reveal spectral changes in alpha and beta bands induced by movements of different body parts, e.g., hands and limbs, in electroencephalography (EEG) signals. However, less can be revealed in them about movements of different fine body parts that activate adjacent brain regions, such as individual fingers from one hand. Several studies have reported spatial and temporal couplings of rhythmic activities at different frequency bands, suggesting the existence of well-defined spectral structures across multiple frequency bands. In the present study, spectral principal component analysis (PCA) was applied on EEG data, obtained from a finger movement task, to identify cross-frequency spectral structures. Features from identified spectral structures were examined in their spatial patterns, cross-condition pattern changes, detection capability of finger movements from resting, and decoding performance of individual finger movements in comparison to classic mu/beta rhythms. These new features reveal some similar, but more different spatial and spectral patterns as compared with classic mu/beta rhythms. Decoding results further indicate that these new features (91%) can detect finger movements much better than classic mu/beta rhythms (75.6%). More importantly, these new features reveal discriminative information about movements of different fingers (fine body-part movements), which is not available in classic mu/beta rhythms. The capability in decoding fingers (and hand gestures in the future) from EEG will contribute significantly to the development of non-invasive BCI and neuroprosthesis with intuitive and flexible controls. PMID:26388720
Role of the Substrate Specificity-Defining Residues of Human SIRT5 in Modulating the Structural Stability and Inhibitory Features of the Enzyme.

PubMed

Yu, Junru; Haldar, Manas; Mallik, Sanku; Srivastava, D K

2016-01-01

Sirtuins are emerging as the key regulators of metabolism and aging, and their potential activators and inhibitors are being explored as therapeutics for improving health and treating associated diseases. Despite the global structural similarity among all seven isoforms of sirtuins (of which most of them catalyze the deacetylation reaction), SIRT5 is the only isoform that catalyzes the cleavage of negatively charged acylated substrates, and the latter feature appears to be encoded by the presence of Tyr102 and Arg105 residues at the active site pocket of the enzyme. To determine the contributions of the above residues in SIRT5 (vis a vis the corresponding residues of SIRT1) on substrate selectivity, inhibition by EX527 and nicotinamide, secondary structural features and thermal stability of the enzymes, we created single and double mutations (viz. Y102A, R105l, and Y102A/R105I) in SIRT5. The kinetic data revealed that while Y102A mutant enzyme catalyzed both deacetylation and desuccinylation reactions with comparable efficiencies, R105I and Y102A/R105I mutant enzymes favored the deacetylase reaction. Like SIRT1, the nicotinamide inhibition of SIRT5 double mutant (Y102A/R105I) exhibited the mixed non-competitive behavior. On the other hand, the desuccinylation reaction of both wild-type and Y102A mutant enzymes conformed to the competitive inhibition model. The inhibitory potency of EX527 progressively increased from Y102A, R105I, to Y102A/R105 mutant enzymes in SIRT5, but it did not reach to the level obtained with SIRT1. The CD spectroscopic data for the wild-type and mutant enzymes revealed changes in the secondary structural features of the enzymes, and such changes were more pronounced on examining their thermal denaturation patterns. A cumulative account of our experimental data reveal mutual cooperation between Y102 and R105 residues in promoting the desuccinylation versus deacetylation reaction in SIRT5, and the overall catalytic feature of the enzyme is manifested via the mutation induced modulation in the protein structure.
Role of the Substrate Specificity-Defining Residues of Human SIRT5 in Modulating the Structural Stability and Inhibitory Features of the Enzyme

PubMed Central

Yu, Junru; Haldar, Manas; Mallik, Sanku; Srivastava, D. K.

2016-01-01

Sirtuins are emerging as the key regulators of metabolism and aging, and their potential activators and inhibitors are being explored as therapeutics for improving health and treating associated diseases. Despite the global structural similarity among all seven isoforms of sirtuins (of which most of them catalyze the deacetylation reaction), SIRT5 is the only isoform that catalyzes the cleavage of negatively charged acylated substrates, and the latter feature appears to be encoded by the presence of Tyr102 and Arg105 residues at the active site pocket of the enzyme. To determine the contributions of the above residues in SIRT5 (vis a vis the corresponding residues of SIRT1) on substrate selectivity, inhibition by EX527 and nicotinamide, secondary structural features and thermal stability of the enzymes, we created single and double mutations (viz. Y102A, R105l, and Y102A/R105I) in SIRT5. The kinetic data revealed that while Y102A mutant enzyme catalyzed both deacetylation and desuccinylation reactions with comparable efficiencies, R105I and Y102A/R105I mutant enzymes favored the deacetylase reaction. Like SIRT1, the nicotinamide inhibition of SIRT5 double mutant (Y102A/R105I) exhibited the mixed non-competitive behavior. On the other hand, the desuccinylation reaction of both wild-type and Y102A mutant enzymes conformed to the competitive inhibition model. The inhibitory potency of EX527 progressively increased from Y102A, R105I, to Y102A/R105 mutant enzymes in SIRT5, but it did not reach to the level obtained with SIRT1. The CD spectroscopic data for the wild-type and mutant enzymes revealed changes in the secondary structural features of the enzymes, and such changes were more pronounced on examining their thermal denaturation patterns. A cumulative account of our experimental data reveal mutual cooperation between Y102 and R105 residues in promoting the desuccinylation versus deacetylation reaction in SIRT5, and the overall catalytic feature of the enzyme is manifested via the mutation induced modulation in the protein structure. PMID:27023330
DOE Office of Scientific and Technical Information (OSTI.GOV)

Levakhina, Y. M.; Mueller, J.; Buzug, T. M.

Purpose: This paper introduces a nonlinear weighting scheme into the backprojection operation within the simultaneous algebraic reconstruction technique (SART). It is designed for tomosynthesis imaging of objects with high-attenuation features in order to reduce limited angle artifacts. Methods: The algorithm estimates which projections potentially produce artifacts in a voxel. The contribution of those projections into the updating term is reduced. In order to identify those projections automatically, a four-dimensional backprojected space representation is used. Weighting coefficients are calculated based on a dissimilarity measure, evaluated in this space. For each combination of an angular view direction and a voxel position anmore » individual weighting coefficient for the updating term is calculated. Results: The feasibility of the proposed approach is shown based on reconstructions of the following real three-dimensional tomosynthesis datasets: a mammography quality phantom, an apple with metal needles, a dried finger bone in water, and a human hand. Datasets have been acquired with a Siemens Mammomat Inspiration tomosynthesis device and reconstructed using SART with and without suggested weighting. Out-of-focus artifacts are described using line profiles and measured using standard deviation (STD) in the plane and below the plane which contains artifact-causing features. Artifacts distribution in axial direction is measured using an artifact spread function (ASF). The volumes reconstructed with the weighting scheme demonstrate the reduction of out-of-focus artifacts, lower STD (meaning reduction of artifacts), and narrower ASF compared to nonweighted SART reconstruction. It is achieved successfully for different kinds of structures: point-like structures such as phantom features, long structures such as metal needles, and fine structures such as trabecular bone structures. Conclusions: Results indicate the feasibility of the proposed algorithm to reduce typical tomosynthesis artifacts produced by high-attenuation features. The proposed algorithm assigns weighting coefficients automatically and no segmentation or tissue-classification steps are required. The algorithm can be included into various iterative reconstruction algorithms with an additive updating strategy. It can also be extended to computed tomography case with the complete set of angular data.« less
Origins of hole traps in hydrogenated nanocrystalline and amorphous silicon revealed through machine learning

NASA Astrophysics Data System (ADS)

Mueller, Tim; Johlin, Eric; Grossman, Jeffrey C.

2014-03-01

Genetic programming is used to identify the structural features most strongly associated with hole traps in hydrogenated nanocrystalline silicon with very low crystalline volume fraction. The genetic programming algorithm reveals that hole traps are most strongly associated with local structures within the amorphous region in which a single hydrogen atom is bound to two silicon atoms (bridge bonds), near fivefold coordinated silicon (floating bonds), or where there is a particularly dense cluster of many silicon atoms. Based on these results, we propose a mechanism by which deep hole traps associated with bridge bonds may contribute to the Staebler-Wronski effect.
Photophysical and quantum chemical study on a J-aggregate forming perylene bisimide monomer.

PubMed

Ambrosek, David; Marciniak, Henning; Lochbrunner, Stefan; Tatchen, Jörg; Li, Xue-Qing; Würthner, Frank; Kühn, Oliver

2011-10-21

Perylene bisimides (PBIs) are excellent dyes and versatile building blocks for supramolecular structures. Only recently have PBIs been shown to depict absorption characteristics of J-aggregates. We apply electronic structure calculations and femtosecond pump-probe spectroscopy to the monomeric, bay-substituted building-block of a PBI aggregate in dichloromethane to investigate its electronically excited states in order to provide the ingredients for the description of excitons in the aggregates and their annihilation processes. The PBI S(1)←S(0) absorption spectrum and the S(1)→S(0) emission spectrum have been assigned based on time-dependent Density Functional Theory calculations for the geometry-optimized electronic ground state and excited state structures in the gas phase. The monomeric absorption spectrum contains a strong transition at 580 nm and a broad shoulder between 575-500 nm, both features are attributed to a vibrational progression with an effective vibrational mode of 1415 cm(-1) whose major contributing vibrational normal modes are breathing modes of the perylene body. The effective vibrational mode of the emission spectrum is characterized by a frequency of 1369 cm(-1), whose major contributing vibrational normal modes are characterized by perylene and phenol (bay-substituent) CH bendings. The S(n)←S(1) excited state absorption spectrum is assigned based on Multi-Reference Configuration Interaction methodology. Here, we identify three transitions which give rise to two broad experimental features, one being located between 500 and 600 nm and the other one ranging from 650 to 750 nm. This journal is © the Owner Societies 2011
Generation of Tandem Direct Duplications by Reversed-Ends Transposition of Maize Ac Elements

PubMed Central

Peterson, Thomas

2013-01-01

Tandem direct duplications are a common feature of the genomes of eukaryotes ranging from yeast to human, where they comprise a significant fraction of copy number variations. The prevailing model for the formation of tandem direct duplications is non-allelic homologous recombination (NAHR). Here we report the isolation of a series of duplications and reciprocal deletions isolated de novo from a maize allele containing two Class II Ac/Ds transposons. The duplication/deletion structures suggest that they were generated by alternative transposition reactions involving the termini of two nearby transposable elements. The deletion/duplication breakpoint junctions contain 8 bp target site duplications characteristic of Ac/Ds transposition events, confirming their formation directly by an alternative transposition mechanism. Tandem direct duplications and reciprocal deletions were generated at a relatively high frequency (∼0.5 to 1%) in the materials examined here in which transposons are positioned nearby each other in appropriate orientation; frequencies would likely be much lower in other genotypes. To test whether this mechanism may have contributed to maize genome evolution, we analyzed sequences flanking Ac/Ds and other hAT family transposons and identified three small tandem direct duplications with the structural features predicted by the alternative transposition mechanism. Together these results show that some class II transposons are capable of directly inducing tandem sequence duplications, and that this activity has contributed to the evolution of the maize genome. PMID:23966872
Parkinson’s disease and pesticides: a toxicological perspective

PubMed Central

Hatcher, Jaime M.; Pennell, Kurt D.; Miller, Gary W.

2017-01-01

Environmental factors have been shown to contribute to the incidence of Parkinson’s disease (PD). Pesticides, which represent one of the primary classes of environmental agents associated with PD, share the common feature of being intentionally released into the environment to control or eliminate pests. Pesticides consist of multiple classes and subclasses of insecticides, herbicides, rodenticides, fungicides, fumigants and others and exhibit a vast array of chemically diverse structures. In this review we examine the evidence regarding the ability of each of the major pesticide subclasses to increase the incidence of PD. We propose that, from a toxicological perspective, it would be beneficial to identify specific subclasses, common structural features and the propensity for widespread human exposure when considering the potential role in PD, rather than using the overly broad term of ‘pesticides’ to describe this diverse group of chemicals. Furthermore, these chemicals and their environmentally relevant combinations should be evaluated for their ability to promote or accelerate PD and not merely for being singular causative agents. PMID:18453001
Cerebral vascular amyloid seeds drive amyloid β-protein fibril assembly with a distinct anti-parallel structure

PubMed Central

Xu, Feng; Fu, Ziao; Dass, Sharmila; Kotarba, AnnMarie E.; Davis, Judianne; Smith, Steven O.; Van Nostrand, William E.

2016-01-01

Cerebrovascular accumulation of amyloid β-protein (Aβ), a condition known as cerebral amyloid angiopathy (CAA), is a common pathological feature of patients with Alzheimer's disease. Familial Aβ mutations, such as Dutch-E22Q and Iowa-D23N, can cause severe cerebrovascular accumulation of amyloid that serves as a potent driver of vascular cognitive impairment and dementia. The distinctive features of vascular amyloid that underlie its unique pathological properties remain unknown. Here, we use transgenic mouse models producing CAA mutants (Tg-SwDI) or overproducing human wild-type Aβ (Tg2576) to demonstrate that CAA-mutant vascular amyloid influences wild-type Aβ deposition in brain. We also show isolated microvascular amyloid seeds from Tg-SwDI mice drive assembly of human wild-type Aβ into distinct anti-parallel β-sheet fibrils. These findings indicate that cerebrovascular amyloid can serve as an effective scaffold to promote rapid assembly and strong deposition of Aβ into a unique structure that likely contributes to its distinctive pathology. PMID:27869115
Hit to lead account of the discovery of a new class of inhibitors of Pim kinases and crystallographic studies revealing an unusual kinase binding mode.

PubMed

Qian, Kevin; Wang, Lian; Cywin, Charles L; Farmer, Bennett T; Hickey, Eugene; Homon, Carol; Jakes, Scott; Kashem, Mohammed A; Lee, George; Leonard, Scott; Li, Jun; Magboo, Ronald; Mao, Wang; Pack, Edward; Peng, Charlene; Prokopowicz, Anthony; Welzel, Morgan; Wolak, John; Morwick, Tina

2009-04-09

A series of inhibitors of Pim-2 kinase identified by high-throughput screening is described. Details of the hit validation and lead generation process and structure-activity relationship (SAR) studies are presented. Disclosure of an unconventional binding mode for 1, as revealed by X-ray crystallography using the highly homologous Pim-1 protein, is also presented, and observed binding features are shown to correlate with the Pim-2 SAR. While highly selective within the kinase family, the series shows similar potency for both Pim-1 and Pim-2, which was expected on the basis of homology, but unusual in light of reports in the literature documenting a bias for Pim-1. A rationale for these observations based on Pim-1 and Pim-2 K(M(ATP)) values is suggested. Some interesting cross reactivity with casein kinase-2 was also identified, and structural features which may contribute to the association are discussed.
Structural and Community Change Outcomes of the Connect-to-Protect Coalitions: Trials and Triumphs Securing Adolescent Access to HIV Prevention, Testing, and Medical Care.

PubMed

Miller, Robin Lin; Reed, Sarah J; Chiaramonte, Danielle; Strzyzykowski, Trevor; Spring, Hannah; Acevedo-Polakovich, Ignacio D; Chutuape, Kate; Cooper-Walker, Bendu; Boyer, Cherrie B; Ellen, Jonathan M

2017-09-01

Connect to Protect (C2P), a 10-year community mobilization effort, pursued the dual aims of creating communities competent to address youth's HIV-related risks and removing structural barriers to youth health. We used Community Coalition Action Theory (CCAT) to examine the perceived contributions and accomplishments of 14 C2P coalitions. We interviewed 318 key informants, including youth and community leaders, to identify the features of coalitions' context and operation that facilitated and undermined their ability to achieve structural change and build communities' capability to manage their local adolescent HIV epidemic effectively. We coded the interviews using an a priori coding scheme informed by CCAT and scholarship on AIDS-competent communities. We found community mobilization efforts like C2P can contribute to addressing the structural factors that promote HIV-risk among youth and to community development. We describe how coalition leadership, collaborative synergy, capacity building, and local community context influence coalitions' ability to successfully implement HIV-related structural change, demonstrating empirical support for many of CCAT's propositions. We discuss implications for how community mobilization efforts might succeed in laying the foundation for an AIDS-competent community. © Society for Community Research and Action 2017.
Translation initiation events on structured eukaryotic mRNAs generate gene expression noise

PubMed Central

Dacheux, Estelle; Malys, Naglis; Meng, Xiang; Ramachandran, Vinoy; Mendes, Pedro

2017-01-01

Abstract Gene expression stochasticity plays a major role in biology, creating non-genetic cellular individuality and influencing multiple processes, including differentiation and stress responses. We have addressed the lack of knowledge about posttranscriptional contributions to noise by determining cell-to-cell variations in the abundance of mRNA and reporter protein in yeast. Two types of structural element, a stem–loop and a poly(G) motif, not only inhibit translation initiation when inserted into an mRNA 5΄ untranslated region, but also generate noise. The noise-enhancing effect of the stem–loop structure also remains operational when combined with an upstream open reading frame. This has broad significance, since these elements are known to modulate the expression of a diversity of eukaryotic genes. Our findings suggest a mechanism for posttranscriptional noise generation that will contribute to understanding of the generally poor correlation between protein-level stochasticity and transcriptional bursting. We propose that posttranscriptional stochasticity can be linked to cycles of folding/unfolding of a stem–loop structure, or to interconversion between higher-order structural conformations of a G-rich motif, and have created a correspondingly configured computational model that generates fits to the experimental data. Stochastic events occurring during the ribosomal scanning process can therefore feature alongside transcriptional bursting as a source of noise. PMID:28521011
Towards Understanding Plant Calcium Signaling through Calmodulin-Like Proteins: A Biochemical and Structural Perspective.

PubMed

La Verde, Valentina; Dominici, Paola; Astegno, Alessandra

2018-04-30

Ca 2+ ions play a key role in a wide variety of environmental responses and developmental processes in plants, and several protein families with Ca 2+ -binding domains have evolved to meet these needs, including calmodulin (CaM) and calmodulin-like proteins (CMLs). These proteins have no catalytic activity, but rather act as sensor relays that regulate downstream targets. While CaM is well-studied, CMLs remain poorly characterized at both the structural and functional levels, even if they are the largest class of Ca 2+ sensors in plants. The major structural theme in CMLs consists of EF-hands, and variations in these domains are predicted to significantly contribute to the functional versatility of CMLs. Herein, we focus on recent advances in understanding the features of CMLs from biochemical and structural points of view. The analysis of the metal binding and structural properties of CMLs can provide valuable insight into how such a vast array of CML proteins can coexist, with no apparent functional redundancy, and how these proteins contribute to cellular signaling while maintaining properties that are distinct from CaM and other Ca 2+ sensors. An overview of the principal techniques used to study the biochemical properties of these interesting Ca 2+ sensors is also presented.
Archaeological Palimpsest Dissection at Cova del Parco (Lleida, Spain) through Microstratigraphic Investigation of Combustion Structures. Preliminary Results.

NASA Astrophysics Data System (ADS)

Égüez, Natalia; Mallol, Carolina; Mangado, Xavier; Tejero, José Miguel; Fullola, Josep Maria

2014-05-01

We present preliminary data from ongoing microstratigraphic investigations of Cova del Parco (Lleida, Spain), a Magdalenian karstic cave site in North western Catalonia. Excavations of the Upper Magdalenian levels are currently underway, with radiometric dates between 15,690 and 16,390 cal BP. This period has yielded a complex anthropogenic sedimentary deposit including combustion features and local accumulations of anthropogenic debris near the cave walls. On of the working hypothesis is that the Magdalenian hunter-gatherers who occupied the site did so for short periods, possibly seasonally. Support of this hypothesis comes the presence of overlapping, very thin flat combustion structures, which appear to have been short-lived and close to each other in time. In order to investigate this issue, we carried out micromorphological analysis of some of the mentioned combustion features. Preliminary results show significant microstratification and presence of unburned spherulites mixed in with reprecipitated calcitic wood ash, both of which point towards the existence of hiatuses between combustion events. This is supported by the observation of scattered, lightly burned microscopic flint and bone fragments in the sediment between ash layers, which could represent renewed occupation floor debris. Our case study adds to the growing number of combustion feature microstratigraphic investigations contributing to a correct characterization of anthropogenic palimpsest deposits. Key words: Microstratigraphy; Micromorphology; Magdalenian; Combustion features; Wood ash; Palimpsest; Iberian Peninsula.
Political Economy, the Internet and FL/OSS Development

NASA Astrophysics Data System (ADS)

Mansell, Robin; Berdou, Evangelia

Despite the growing amount of research on Free/Libre/Open Source Software (FL/OSS) development, there is little insight into how structural factors associated with institutions influence the patterns of software developer activity in this area. This article examines some of the dynamics of the development of this type of software and the extent to which these dynamics are associated with features of the gift economy as is frequently suggested in the literature. Drawing on an empirical analysis of contributors to the GNOME FL/OSS project, we suggest that greater attention should be given to the emergence of a mixed economy in which features of the exchange economy come to the fore with implications for the power relationships among those contributing to FL/OSS.
The precariousness of the franchise state: Voluntary sector health services and international NGOs in Tanzania, 1960s - mid-1980s.

PubMed

Jennings, Michael

2015-09-01

This paper challenges conventional narratives on the role of international non-governmental organisations (INGOs) in the delivery of health services in Tanzania. Adopting an historical gaze which focuses on the 1960s to mid-1980s the paper argues that the 'franchise state' in the Tanzanian health system was not created by collusion between international donors and INGOs, underpinned by a set of health sector reforms that advocated the use of non-state actors; but was rather the legacy of the colonial health system bequeathed to the post-independence state. It was a system in which voluntary non-state actors (but, importantly, not INGOs) were already entrenched as key providers; and in which many of the features of the franchise state - fragmentation, structural weaknesses, lack of accountability to users - were already long established. But if INGOs did not create these features, as their critics attest, they did contribute to the maintenance and extension of these features. The short-term perspectives of NGOs, their small-scale piecemeal engagement, and the extra demands they placed upon their voluntary actor partners, left little scope for the development of sustainable, national and accountable solutions to the health needs of the country. In exploring these ideas, the paper contributes to a more nuanced understanding of the path dependency that created Tanzania's health system. The analysis also contributes to a deepening of the understanding of the make-up of the voluntary sector beyond a narrow gaze on the institution of the INGO. Copyright © 2015 Elsevier Ltd. All rights reserved.
Replication fidelity assessment of large area sub-μm structured polymer surfaces using scatterometry

NASA Astrophysics Data System (ADS)

Calaon, M.; Madsen, M. H.; Weirich, J.; Hansen, H. N.; Tosello, G.; Hansen, P. E.; Garnaes, J.; Tang, P. T.

2015-12-01

The present study addresses one of the key challenges in the product quality control of transparent structured polymer substrates, the replication fidelity of sub-μm structures over a large area. Additionally the work contributes to the development of new techniques focused on in-line characterization of large nanostructured surfaces using scatterometry. In particular an approach to quantify the replication fidelity of high volume manufacturing processes such as polymer injection moulding is presented. Both periodic channels and semi-spherical structures were fabricated on nickel shims used for later injection moulding of Cyclic-olefin-copolymer (COC) substrate were the sub-μm features where ultimately transferred. The scatterometry system was validated using calibrated atomic force microscopy measurements and a model based on scalar diffraction theory employed to calculate the expected angular distribution of the reflected and the transmitted intensity for the nickel surfaces and structured COC and, respectively.
Coherent structure diffusivity in the edge region of Reversed Field Pinch experiments

NASA Astrophysics Data System (ADS)

Spolaore, M.; Antoni, V.; Spada, E.; Bergsåker, H.; Cavazzana, R.; Drake, J. R.; Martines, E.; Regnoli, G.; Serianni, G.; Vianello, N.

2005-01-01

Coherent structures emerging from the background turbulence have been detected by electrostatic measurements in the edge region of two Reversed Field Pinch experiments, RFX (Padua) and Extrap-T2R (Stockholm). Measurements have been performed by arrays of Langmuir probes which allowed simultaneous measurements of temperature, potential and density to be carried out. These structures have been interpreted as a dynamic balance of dipolar and monopolar vortices, whose relative population are found to depend on the local mean E × B flow shear. The contribution to the anomalous transport of these structures has been investigated and it has been found that the corresponding diffusion coeffcient accounts up to 50% of the total diffusivity. The experimental findings indicate that the diffusion coeffcient associated to the coherent structures depends on the relative population of the two types of vortices and is minimum when the two populations are equal. An interpretative model is proposed to explain this feature.
Structure of the full-length TRPV2 channel by cryo-EM

NASA Astrophysics Data System (ADS)

Huynh, Kevin W.; Cohen, Matthew R.; Jiang, Jiansen; Samanta, Amrita; Lodowski, David T.; Zhou, Z. Hong; Moiseenkova-Bell, Vera Y.

2016-03-01

Transient receptor potential (TRP) proteins form a superfamily Ca2+-permeable cation channels regulated by a range of chemical and physical stimuli. Structural analysis of a `minimal' TRP vanilloid subtype 1 (TRPV1) elucidated a mechanism of channel activation by agonists through changes in its outer pore region. Though homologous to TRPV1, other TRPV channels (TRPV2-6) are insensitive to TRPV1 activators including heat and vanilloids. To further understand the structural basis of TRPV channel function, we determined the structure of full-length TRPV2 at ~5 Å resolution by cryo-electron microscopy. Like TRPV1, TRPV2 contains two constrictions, one each in the pore-forming upper and lower gates. The agonist-free full-length TRPV2 has wider upper and lower gates compared with closed and agonist-activated TRPV1. We propose these newly revealed TRPV2 structural features contribute to diversity of TRPV channels.
Structure of the full-length TRPV2 channel by cryo-EM

PubMed Central

Huynh, Kevin W.; Cohen, Matthew R.; Jiang, Jiansen; Samanta, Amrita; Lodowski, David T.; Zhou, Z. Hong; Moiseenkova-Bell, Vera Y.

2016-01-01

Transient receptor potential (TRP) proteins form a superfamily Ca2+-permeable cation channels regulated by a range of chemical and physical stimuli. Structural analysis of a ‘minimal' TRP vanilloid subtype 1 (TRPV1) elucidated a mechanism of channel activation by agonists through changes in its outer pore region. Though homologous to TRPV1, other TRPV channels (TRPV2–6) are insensitive to TRPV1 activators including heat and vanilloids. To further understand the structural basis of TRPV channel function, we determined the structure of full-length TRPV2 at ∼5 Å resolution by cryo-electron microscopy. Like TRPV1, TRPV2 contains two constrictions, one each in the pore-forming upper and lower gates. The agonist-free full-length TRPV2 has wider upper and lower gates compared with closed and agonist-activated TRPV1. We propose these newly revealed TRPV2 structural features contribute to diversity of TRPV channels. PMID:27021073

Structure of the full-length TRPV2 channel by cryo-EM.

PubMed

Huynh, Kevin W; Cohen, Matthew R; Jiang, Jiansen; Samanta, Amrita; Lodowski, David T; Zhou, Z Hong; Moiseenkova-Bell, Vera Y

2016-03-29

Transient receptor potential (TRP) proteins form a superfamily Ca(2+)-permeable cation channels regulated by a range of chemical and physical stimuli. Structural analysis of a 'minimal' TRP vanilloid subtype 1 (TRPV1) elucidated a mechanism of channel activation by agonists through changes in its outer pore region. Though homologous to TRPV1, other TRPV channels (TRPV2-6) are insensitive to TRPV1 activators including heat and vanilloids. To further understand the structural basis of TRPV channel function, we determined the structure of full-length TRPV2 at ∼5 Å resolution by cryo-electron microscopy. Like TRPV1, TRPV2 contains two constrictions, one each in the pore-forming upper and lower gates. The agonist-free full-length TRPV2 has wider upper and lower gates compared with closed and agonist-activated TRPV1. We propose these newly revealed TRPV2 structural features contribute to diversity of TRPV channels.
How the structural architecture of the Eurasian continental margin affects the structure, seismicity, and topography of the south central Taiwan fold-and-thrust belt

NASA Astrophysics Data System (ADS)

Brown, Dennis; Alvarez-Marron, Joaquina; Biete, Cristina; Kuo-Chen, Hao; Camanni, Giovanni; Ho, Chun-Wei

2017-07-01

Studies of mountain belts worldwide show that along-strike changes are common in their foreland fold-and-thrust belts. These are typically caused by processes related to fault reactivation and/or fault focusing along changes in sedimentary sequences. The study of active orogens, like Taiwan, can also provide insights into how these processes influence transient features such as seismicity and topography. In this paper, we trace regional-scale features from the Eurasian continental margin in the Taiwan Strait into the south central Taiwan fold-and-thrust belt. We then present newly mapped surface geology, P wave velocity maps and sections, seismicity, and topography data to test the hypothesis of whether or not these regional-scale features of the margin are contributing to along-strike changes in structural style, and the distribution of seismicity and topography in this part of the Taiwan fold-and-thrust belt. These data show that the most important along-strike change takes place at the eastward prolongation of the upper part of the margin necking zone, where there is a causal link between fault reactivation, involvement of basement in the thrusting, concentration of seismicity, and the formation of high topography. On the area correlated with the necking zone, the strike-slip reactivation of east northeast striking extensional faults is causing sigmoidal offset of structures and topography along two main zones. Here basement is not involved in the thrusting; there is weak focusing of seismicity and localized development of topography. We also show that there are important differences in structure, seismicity, and topography between the margin shelf and its necking zone.
Energetics of drug-DNA interactions.

PubMed

Chaires, J B

1997-01-01

Understanding the thermodynamics of drug binding to DNA is of both practical and fundamental interest. The practical interest lies in the contribution that thermodynamics can make to the rational design process for the development of new DNA targeted drugs. Thermodynamics offer key insights into the molecular forces that drive complex formation that cannot be obtained by structural or computational studies alone. The fundamental interest in these interactions lies in what they can reveal about the general problems of parsing and predicting ligand binding free energies. For these problems, drug-DNA interactions offer several distinct advantages, among them being that the structures of many drug-DNA complexes are known at high resolution and that such structures reveal that in many cases the drug acts as a rigid body, with little conformational change upon binding. Complete thermodynamic profiles (delta G, delta H, delta S, delta Cp) for numerous drug-DNA interactions have been obtained, with the help of high-sensitivity microcalorimetry. The purpose of this article is to offer a perspective on the interpretation of these thermodynamics parameters, and in particular how they might be correlated with known structural features. Obligatory conformational changes in the DNA to accommodate intercalators and the loss of translational and rotational freedom upon complex formation both present unfavorable free energy barriers for binding. Such barriers must be overcome by favorable free energy contributions from the hydrophobic transfer of ligand from solution into the binding site, polyelectrolyte contributions from coupled ion release, and molecular interactions (hydrogen and ionic bonds, van der Waals interactions) that form within the binding site. Theoretical and semiempirical tools that allow estimates of these contributions to be made will be discussed, and their use in dissecting experimental data illustrated. This process, even at the current level of approximation, can shed considerable light on the drug-DNA binding process.
[Strategy of molecular design of drugs: the unification of macro-properties and micro-structures of a molecule].

PubMed

Guo, Zong-Ru

2008-03-01

The interaction of a drug with the organism involves both the disposition of a drug by the organism and the action of a drug on the organism. The disposition of various exogenous substances, including drugs, complies with general rules. The underlying physical and chemical changes to different drugs in view of time and space, i. e. pharmacokinetics, share common characteristics, that is the tout ensemble of a molecule and its macroscopic properties convey direct effect on the pharmacokinetic behavior as the tendency and consequence of biological evolution. The action of a drug on the organism, on the other hand, implicates the physico-chemical binding of a drug molecule to the target protein, which induces pharmacological and toxicological effects. The biological reactions, no matter beneficial or adverse, are all specific and individual manifestation of the drug molecule and determined by the interactive binding between definitive atoms or groups of the drug molecule and the macromolecular target in three-dimension. Such critical atoms, groups, or fragments responsible for the interaction reflect the microscopic structures of drug molecules and are called pharmacophore. In this context, a drug molecule is presumed as an assembly of macroscopic property and microscopic structure, with the macroscopic properties determining the absorption, distribution, metabolism and elimination of drugs and the microscopic structure coining pharmacological action. The knowledge of the internal relationship between macroscopy/microscopy and PK/PD conduces to comprehension of drug action and guides molecular drug design, because this conception facilitates the identification of structural features necessary for biological response, and the determination of factors modulating the physico-chemical and pharmacokinetic properties. The factors determining macro-properties include molecular weight, solubility, charge, lipophilicity (partition), and polar surface area, etc., which are destined by molecular scaffolds and/or side chain(s) apart from pharmacophore. The features of micro-structures contributing to specific activity contain hydrogen bonding donor and acceptor, positive and negative charge centers, hydrophobic centers and centers of aromatic rings. Different combinations and spacial arrangements of these features determine the distinct activity presented. The macro-property and micro-structure are integrated into a single molecule, and are inseparable. The macro-property reflects overall contribution of atoms and groups in the micro-structure. On the other hand, structural changes aimed to adjust macroscopic property usually alter the relative position of the microscopic structure. The goal of molecular drug design is to integrate the macroscopic and microscopic factors in optimized manner. In the early stage of molecular design, both macroscopic property and microscopic structure should be considered to make pharmacodynamics, pharmacokinetics, and physico-chemical properties in optimal match. Therefore, it required the existence of structural overlapping among acceptable pharmacokinetics, visible developing potential and specific pharmacodynamics. The larger the scope of overlapping, the higher the possibility to be a drug.
Caregiver Strain and Sensory Features in Children with Autism Spectrum Disorder and other Developmental Disabilities

PubMed Central

Kirby, Anne V.; White, Tamira J.; Baranek, Grace T.

2015-01-01

Caring for children with disabilities contributes to increased levels of parent stress, or caregiver strain. However, the potential relationship of sensory features to strain among caregivers of children with autism spectrum disorder (ASD) and other developmental disabilities (DD) is unknown. Sensory features include over-reactions, under-reactions, and unusual interests in sensations, which may negatively impact family functioning. This descriptive study confirmed three caregiver strain types (i.e., objective, subjective internalized, subjective externalized) and explored differences among ASD (n=71) and DD (n=36) groups, with the ASD group reporting higher levels. Furthermore, this study explored the contribution of sensory features to caregiver strain, finding differential contributions to strain in the ASD group and covariate contributions (i.e., child cognition, mother’s education) in the DD group. PMID:25551265
Structural features facilitating tumor cell targeting and internalization by bleomycin and its disaccharide.

PubMed

Yu, Zhiqiang; Paul, Rakesh; Bhattacharya, Chandrabali; Bozeman, Trevor C; Rishel, Michael J; Hecht, Sidney M

2015-05-19

We have shown previously that the bleomycin (BLM) carbohydrate moiety can recapitulate the tumor cell targeting effects of the entire BLM molecule, that BLM itself is modular in nature consisting of a DNA-cleaving aglycone which is delivered selectively to the interior of tumor cells by its carbohydrate moiety, and that there are disaccharides structurally related to the BLM disaccharide which are more efficient than the natural disaccharide at tumor cell targeting/uptake. Because BLM sugars can deliver molecular cargoes selectively to tumor cells, and thus potentially form the basis for a novel antitumor strategy, it seemed important to consider additional structural features capable of affecting the efficiency of tumor cell recognition and delivery. These included the effects of sugar polyvalency and net charge (at physiological pH) on tumor cell recognition, internalization, and trafficking. Since these parameters have been shown to affect cell surface recognition, internalization, and distribution in other contexts, this study has sought to define the effects of these structural features on tumor cell recognition by bleomycin and its disaccharide. We demonstrate that both can have a significant effect on tumor cell binding/internalization, and present data which suggests that the metal ions normally bound by bleomycin following clinical administration may significantly contribute to the efficiency of tumor cell uptake, in addition to their characterized function in DNA cleavage. A BLM disaccharide-Cy5** conjugate incorporating the positively charged dipeptide d-Lys-d-Lys was found to associate with both the mitochondria and the nuclear envelope of DU145 cells, suggesting possible cellular targets for BLM disaccharide-cytotoxin conjugates.
Structural Features Facilitating Tumor Cell Targeting and Internalization by Bleomycin and Its Disaccharide

PubMed Central

2016-01-01

We have shown previously that the bleomycin (BLM) carbohydrate moiety can recapitulate the tumor cell targeting effects of the entire BLM molecule, that BLM itself is modular in nature consisting of a DNA-cleaving aglycone which is delivered selectively to the interior of tumor cells by its carbohydrate moiety, and that there are disaccharides structurally related to the BLM disaccharide which are more efficient than the natural disaccharide at tumor cell targeting/uptake. Because BLM sugars can deliver molecular cargoes selectively to tumor cells, and thus potentially form the basis for a novel antitumor strategy, it seemed important to consider additional structural features capable of affecting the efficiency of tumor cell recognition and delivery. These included the effects of sugar polyvalency and net charge (at physiological pH) on tumor cell recognition, internalization, and trafficking. Since these parameters have been shown to affect cell surface recognition, internalization, and distribution in other contexts, this study has sought to define the effects of these structural features on tumor cell recognition by bleomycin and its disaccharide. We demonstrate that both can have a significant effect on tumor cell binding/internalization, and present data which suggests that the metal ions normally bound by bleomycin following clinical administration may significantly contribute to the efficiency of tumor cell uptake, in addition to their characterized function in DNA cleavage. A BLM disaccharide-Cy5** conjugate incorporating the positively charged dipeptide d-Lys-d-Lys was found to associate with both the mitochondria and the nuclear envelope of DU145 cells, suggesting possible cellular targets for BLM disaccharide–cytotoxin conjugates. PMID:25905565
A feature-based approach to modeling protein–protein interaction hot spots

PubMed Central

Cho, Kyu-il; Kim, Dongsup; Lee, Doheon

2009-01-01

Identifying features that effectively represent the energetic contribution of an individual interface residue to the interactions between proteins remains problematic. Here, we present several new features and show that they are more effective than conventional features. By combining the proposed features with conventional features, we develop a predictive model for interaction hot spots. Initially, 54 multifaceted features, composed of different levels of information including structure, sequence and molecular interaction information, are quantified. Then, to identify the best subset of features for predicting hot spots, feature selection is performed using a decision tree. Based on the selected features, a predictive model for hot spots is created using support vector machine (SVM) and tested on an independent test set. Our model shows better overall predictive accuracy than previous methods such as the alanine scanning methods Robetta and FOLDEF, and the knowledge-based method KFC. Subsequent analysis yields several findings about hot spots. As expected, hot spots have a larger relative surface area burial and are more hydrophobic than other residues. Unexpectedly, however, residue conservation displays a rather complicated tendency depending on the types of protein complexes, indicating that this feature is not good for identifying hot spots. Of the selected features, the weighted atomic packing density, relative surface area burial and weighted hydrophobicity are the top 3, with the weighted atomic packing density proving to be the most effective feature for predicting hot spots. Notably, we find that hot spots are closely related to π–related interactions, especially π · · · π interactions. PMID:19273533
Molecular properties of food allergens.

PubMed

Breiteneder, Heimo; Mills, E N Clare

2005-01-01

Plant food allergens belong to a rather limited number of protein families and are also characterized by a number of biochemical and physicochemical properties, many of which are also shared by food allergens of animal origin. These include thermal stability and resistance to proteolysis, which are enhanced by an ability to bind ligands, such as metal ions, lipids, or steroids. Other types of lipid interaction, including membranes or other lipid structures, represent another feature that might promote the allergenic properties of certain food proteins. A structural feature clearly related to stability is intramolecular disulfide bonds alongside posttranslational modifications, such as N-glycosylation. Some plant food allergens, such as the cereal seed storage prolamins, are rheomorphic proteins with polypeptide chains that adopt an ensemble of secondary structures resembling unfolded or partially folded proteins. Other plant food allergens are characterized by the presence of repetitive structures, the ability to form oligomers, and the tendency to aggregate. A summary of our current knowledge regarding the molecular properties of food allergens is presented. Although we cannot as yet predict the allergenicity of a given food protein, understanding of the molecular properties that might predispose them to becoming allergens is an important first step and will undoubtedly contribute to the integrative allergenic risk assessment process being adopted by regulators.
Kinetic feature of dipolarization fronts produced by interchange instability in the magnetotail

NASA Astrophysics Data System (ADS)

Lyu, Haoyu

2017-04-01

A two-dimensional extended MHD simulation is performed to study the kinetic feature of depolarization fronts (DF) in the scale of the ion inertial length / ion Larmor radius. The interchange instability, arising due to the force imbalance between the tailward gradient of thermal pressure and Earthward magnetic curvature force, self-consistently produces the DF in the near-Earth region. Numerical investigations indicate that the DF is a tangential discontinuity, which means that the normal plasma velocity across the DF should be zero in the reference system that is static with the DF structure. The electric system, including electric field and current, is determined by Hall effect arising in the scale of ion inertial length. Hall effect not only mainly contributes on the electric field normal to the tangent plane of the DF, increases the current along the tangent plane of the DF, but also makes the DF structure asymmetric. The drifting motion of the large-scale DF structure is determined by the FLR effect arising in the scale of ion Larmor radius. The ion magnetization velocity induced by the FLR effect is towards to duskward at the subsolar point of the DF, but the y component of velocity in the region after the DF, which dominantly results in the drifting motion of the whole mushroom structure towards the dawn.
The persuasion network is modulated by drug-use risk and predicts anti-drug message effectiveness

PubMed Central

Mangus, J Michael; Turner, Benjamin O

2017-01-01

Abstract While a persuasion network has been proposed, little is known about how network connections between brain regions contribute to attitude change. Two possible mechanisms have been advanced. One hypothesis predicts that attitude change results from increased connectivity between structures implicated in affective and executive processing in response to increases in argument strength. A second functional perspective suggests that highly arousing messages reduce connectivity between structures implicated in the encoding of sensory information, which disrupts message processing and thereby inhibits attitude change. However, persuasion is a multi-determined construct that results from both message features and audience characteristics. Therefore, persuasive messages should lead to specific functional connectivity patterns among a priori defined structures within the persuasion network. The present study exposed 28 subjects to anti-drug public service announcements where arousal, argument strength, and subject drug-use risk were systematically varied. Psychophysiological interaction analyses provide support for the affective-executive hypothesis but not for the encoding-disruption hypothesis. Secondary analyses show that video-level connectivity patterns among structures within the persuasion network predict audience responses in independent samples (one college-aged, one nationally representative). We propose that persuasion neuroscience research is best advanced by considering network-level effects while accounting for interactions between message features and target audience characteristics. PMID:29140500
Insights into Brain Glycogen Metabolism

PubMed Central

Mathieu, Cécile; de la Sierra-Gallay, Ines Li; Duval, Romain; Xu, Ximing; Cocaign, Angélique; Léger, Thibaut; Woffendin, Gary; Camadro, Jean-Michel; Etchebest, Catherine; Haouz, Ahmed; Dupret, Jean-Marie; Rodrigues-Lima, Fernando

2016-01-01

Brain glycogen metabolism plays a critical role in major brain functions such as learning or memory consolidation. However, alteration of glycogen metabolism and glycogen accumulation in the brain contributes to neurodegeneration as observed in Lafora disease. Glycogen phosphorylase (GP), a key enzyme in glycogen metabolism, catalyzes the rate-limiting step of glycogen mobilization. Moreover, the allosteric regulation of the three GP isozymes (muscle, liver, and brain) by metabolites and phosphorylation, in response to hormonal signaling, fine-tunes glycogenolysis to fulfill energetic and metabolic requirements. Whereas the structures of muscle and liver GPs have been known for decades, the structure of brain GP (bGP) has remained elusive despite its critical role in brain glycogen metabolism. Here, we report the crystal structure of human bGP in complex with PEG 400 (2.5 Å) and in complex with its allosteric activator AMP (3.4 Å). These structures demonstrate that bGP has a closer structural relationship with muscle GP, which is also activated by AMP, contrary to liver GP, which is not. Importantly, despite the structural similarities between human bGP and the two other mammalian isozymes, the bGP structures reveal molecular features unique to the brain isozyme that provide a deeper understanding of the differences in the activation properties of these allosteric enzymes by the allosteric effector AMP. Overall, our study further supports that the distinct structural and regulatory properties of GP isozymes contribute to the different functions of muscle, liver, and brain glycogen. PMID:27402852
Deriving quantitative dynamics information for proteins and RNAs using ROTDIF with a graphical user interface.

PubMed

Berlin, Konstantin; Longhini, Andrew; Dayie, T Kwaku; Fushman, David

2013-12-01

To facilitate rigorous analysis of molecular motions in proteins, DNA, and RNA, we present a new version of ROTDIF, a program for determining the overall rotational diffusion tensor from single- or multiple-field nuclear magnetic resonance relaxation data. We introduce four major features that expand the program's versatility and usability. The first feature is the ability to analyze, separately or together, (13)C and/or (15)N relaxation data collected at a single or multiple fields. A significant improvement in the accuracy compared to direct analysis of R2/R1 ratios, especially critical for analysis of (13)C relaxation data, is achieved by subtracting high-frequency contributions to relaxation rates. The second new feature is an improved method for computing the rotational diffusion tensor in the presence of biased errors, such as large conformational exchange contributions, that significantly enhances the accuracy of the computation. The third new feature is the integration of the domain alignment and docking module for relaxation-based structure determination of multi-domain systems. Finally, to improve accessibility to all the program features, we introduced a graphical user interface that simplifies and speeds up the analysis of the data. Written in Java, the new ROTDIF can run on virtually any computer platform. In addition, the new ROTDIF achieves an order of magnitude speedup over the previous version by implementing a more efficient deterministic minimization algorithm. We not only demonstrate the improvement in accuracy and speed of the new algorithm for synthetic and experimental (13)C and (15)N relaxation data for several proteins and nucleic acids, but also show that careful analysis required especially for characterizing RNA dynamics allowed us to uncover subtle conformational changes in RNA as a function of temperature that were opaque to previous analysis.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhdankin, Vladimir; Boldyrev, Stanislav; Perez, Jean Carlos

We investigate the intermittency of energy dissipation in magnetohydrodynamic (MHD) turbulence by identifying dissipative structures and measuring their characteristic scales. We find that the probability distribution of energy dissipation rates exhibits a power-law tail with an index very close to the critical value of –2.0, which indicates that structures of all intensities contribute equally to energy dissipation. We find that energy dissipation is uniformly spread among coherent structures with lengths and widths in the inertial range. At the same time, these structures have thicknesses deep within the dissipative regime. As the Reynolds number is increased, structures become thinner and moremore » numerous, while the energy dissipation continues to occur mainly in large-scale coherent structures. This implies that in the limit of high Reynolds number, energy dissipation occurs in thin, tightly packed current sheets which nevertheless span a continuum of scales up to the system size, exhibiting features of both coherent structures and nanoflares previously conjectured as a coronal heating mechanism.« less
Wasp waist or beer belly? Modeling food web structure and energetic control in Alaskan marine ecosystems, with implications for fishing and environmental forcing

NASA Astrophysics Data System (ADS)

Gaichas, Sarah; Aydin, Kerim; Francis, Robert C.

2015-11-01

The Eastern Bering Sea (EBS) and Gulf of Alaska (GOA) continental shelf ecosystems show some similar and some distinctive groundfish biomass dynamics. Given that similar species occupy these regions and fisheries management is also comparable, similarities might be expected, but to what can we attribute the differences? Different types of ecosystem structure and control (e.g. top-down, bottom-up, mixed) can imply different ecosystem dynamics and climate interactions. Further, the structural type identified for a given ecosystem may suggest optimal management for sustainable fishing. Here, we use information on the current system state derived from food web models of both the EBS and the GOA combined with dynamic ecosystem models incorporating uncertainty to classify each ecosystem by its structural type. We then suggest how this structure might be generally related to dynamics and predictability. We find that the EBS and GOA have fundamentally different food web structures both overall, and when viewed from the perspective of the same commercially and ecologically important species in each system, walleye pollock (Gadus chalcogrammus). EBS food web structure centers on a large mass of pollock, which appears to contribute to relative system stability and predictability. In contrast, GOA food web structure features high predator biomass, which contributes to a more dynamic, less predictable ecosystem. Mechanisms for climate influence on pollock production in the EBS are increasingly understood, while climate forcing mechanisms contributing to the potentially destabilizing high predator biomass in the GOA remain enigmatic. We present results of identical pollock fishing and climate-driven pollock recruitment simulations in the EBS and GOA which show different system responses, again with less predictable response in the GOA. Overall, our results suggest that identifying structural properties of fished food webs is as important for sustainable fisheries management as attempting to predict climate and fisheries effects within each ecosystem.
The grinding tip of the sea urchin tooth exhibits exquisite control over calcite crystal orientation and Mg distribution

PubMed Central

Ma, Yurong; Aichmayer, Barbara; Paris, Oskar; Fratzl, Peter; Meibom, Anders; Metzler, Rebecca A.; Politi, Yael; Addadi, Lia; Gilbert, P. U. P. A.; Weiner, Steve

2009-01-01

The sea urchin tooth is a remarkable grinding tool. Even though the tooth is composed almost entirely of calcite, it is used to grind holes into a rocky substrate itself often composed of calcite. Here, we use 3 complementary high-resolution tools to probe aspects of the structure of the grinding tip: X-ray photoelectron emission spectromicroscopy (X-PEEM), X-ray microdiffraction, and NanoSIMS. We confirm that the needles and plates are aligned and show here that even the high Mg polycrystalline matrix constituents are aligned with the other 2 structural elements when imaged at 20-nm resolution. Furthermore, we show that the entire tooth is composed of 2 cooriented polycrystalline blocks that differ in their orientations by only a few degrees. A unique feature of the grinding tip is that the structural elements from each coaligned block interdigitate. This interdigitation may influence the fracture process by creating a corrugated grinding surface. We also show that the overall Mg content of the tooth structural elements increases toward the grinding tip. This probably contributes to the increasing hardness of the tooth from the periphery to the tip. Clearly the formation of the tooth, and the tooth tip in particular, is amazingly well controlled. The improved understanding of these structural features could lead to the design of better mechanical grinding and cutting tools. PMID:19332795
The grinding tip of the sea urchin tooth exhibits exquisite control over calcite crystal orientation and Mg distribution.

PubMed

Ma, Yurong; Aichmayer, Barbara; Paris, Oskar; Fratzl, Peter; Meibom, Anders; Metzler, Rebecca A; Politi, Yael; Addadi, Lia; Gilbert, P U P A; Weiner, Steve

2009-04-14

The sea urchin tooth is a remarkable grinding tool. Even though the tooth is composed almost entirely of calcite, it is used to grind holes into a rocky substrate itself often composed of calcite. Here, we use 3 complementary high-resolution tools to probe aspects of the structure of the grinding tip: X-ray photoelectron emission spectromicroscopy (X-PEEM), X-ray microdiffraction, and NanoSIMS. We confirm that the needles and plates are aligned and show here that even the high Mg polycrystalline matrix constituents are aligned with the other 2 structural elements when imaged at 20-nm resolution. Furthermore, we show that the entire tooth is composed of 2 cooriented polycrystalline blocks that differ in their orientations by only a few degrees. A unique feature of the grinding tip is that the structural elements from each coaligned block interdigitate. This interdigitation may influence the fracture process by creating a corrugated grinding surface. We also show that the overall Mg content of the tooth structural elements increases toward the grinding tip. This probably contributes to the increasing hardness of the tooth from the periphery to the tip. Clearly the formation of the tooth, and the tooth tip in particular, is amazingly well controlled. The improved understanding of these structural features could lead to the design of better mechanical grinding and cutting tools.
Clinical features of schizophrenia in a woman with hyperandrogenism.

PubMed Central

Kopala, L C; Lewine, R; Good, K P; Fluker, M; Martzke, J S; Lapointe, J S; Honer, W G

1997-01-01

Ample evidence supports sex differences in the clinical features of schizophrenia. In this regard, estrogen may contribute to later onset and less severe course of illness in women. Direct investigation of hormonal status in schizophrenia is extremely difficult. The present report documents the clinical features of schizophrenia in a young woman with long-standing hyperandrogenism related to polycystic ovarian disease. We postulate that hyperandrogenism contributed to a relatively early onset, olfactory dysfunction, and other clinical features of schizophrenia more commonly associated with men. Additionally, acute estrogen depletion following cessation of oral contraceptives may have precipitated psychosis, while recommencement of oral contraceptives could have contributed to subsequent improvement in symptoms. PMID:9002393
Modular architecture of eukaryotic RNase P and RNase MRP revealed by electron microscopy

PubMed Central

Hipp, Katharina; Galani, Kyriaki; Batisse, Claire; Prinz, Simone; Böttcher, Bettina

2012-01-01

Ribonuclease P (RNase P) and RNase MRP are closely related ribonucleoprotein enzymes, which process RNA substrates including tRNA precursors for RNase P and 5.8 S rRNA precursors, as well as some mRNAs, for RNase MRP. The structures of RNase P and RNase MRP have not yet been solved, so it is unclear how the proteins contribute to the structure of the complexes and how substrate specificity is determined. Using electron microscopy and image processing we show that eukaryotic RNase P and RNase MRP have a modular architecture, where proteins stabilize the RNA fold and contribute to cavities, channels and chambers between the modules. Such features are located at strategic positions for substrate recognition by shape and coordination of the cleaved-off sequence. These are also the sites of greatest difference between RNase P and RNase MRP, highlighting the importance of the adaptation of this region to the different substrates. PMID:22167472
X-ray Absorption and Emission Spectroscopy of CrIII (Hydr)Oxides: Analysis of the K-Pre-Edge Region

NASA Astrophysics Data System (ADS)

Frommer, Jakob; Nachtegaal, Maarten; Czekaj, Izabela; Weng, Tsu-Chien; Kretzschmar, Ruben

2009-10-01

Pre-edge spectral features below the main X-ray absorption K-edge of transition metals show a pronounced chemical sensitivity and are promising sources of structural information. Nevertheless, the use of pre-edge analysis in applied research is limited because of the lack of definite theoretical peak-assignments. The aim of this study was to determine the factors affecting the chromium K-pre-edge features in trivalent chromium-bearing oxides and oxyhydroxides. The selected phases varied in the degree of octahedral polymerization and the degree of iron-for-chromium substitution in the crystal structure. We investigated the pre-edge fine structure by means of high-energy-resolution fluorescence detected X-ray absorption spectroscopy and by 1s2p resonant X-ray emission spectroscopy. Multiplet theory and full multiple-scattering calculations were used to analyze the experimental data. We show that the chromium K-pre-edge contains localized and nonlocalized transitions. Contributions arising from nonlocalized metal-metal transitions are sensitive to the nearest metal type and to the linkage mode between neighboring metal octahedra. Analyzing these transitions opens up new opportunities for investigating the local coordination environment of chromium in poorly ordered solids of environmental relevance.

Special features of design and calculation for structures made of anisotropic fiberglass

NASA Astrophysics Data System (ADS)

Shambina, S. L.; Virchenko, G. A.

2017-07-01

In recent years composite materials find wide application in various fields of engineering, because they have a number of advantages over other structural materials. A variety of composites’ physical and mechanical properties (especially anisotropy) requires an improvement of existing calculation methods and creation of new ones for structural elements made of these materials. This is an important task which will contribute to their wider use. In this paper some famous criteria of anisotropic materials are examined, and their advantages and disadvan-tages are discussed. The authors of the paper suggest new variants of strength criteria for anisotropic materials. These new criteria are based on new mechanical characteristics which are more convenient for experimental obtaining. Also new criteria use separate form of writing for each quadrant of the stress plain.
Holocene evolution of the merrimack embayment, northern massachusetts, interperted from shallow seismic stratigraphy

USGS Publications Warehouse

Hein, C.J.; FitzGerald, D.M.; Barnhardt, W.A.

2007-01-01

Recent multi-beam, backscatter, and bottom sediment data demonstrate that a large sand sheet was formed in the inner shelf by the reworking of the Merrimack River lowstand delta and braid plain (12 kya) during the Holocene transgression. Seismic data reveal the presence of widespread channel cut-and-fill structures landward of the delta suggesting that much of the sand sheet consists of braided stream deposits. These features map into several sets of cut-and-fill structures, indicating the avulsion of the primary river channels, which creates the lobes of the paleo-delta. Truncations of these, cut-and-fill structures suggest that the braid plain deposits were probably reworked during the Holocene transgression and may have contributed sand to developing barriers that presently border the Merrimack Embayment.
The impact of jackpots on EGM gambling behavior: a review.

PubMed

Rockloff, Matthew J; Hing, Nerilee

2013-12-01

This paper reviews literature on how jackpots influence Electronic Gaming Machine (EGM) gambling behaviour. Most of the available evidence addresses the motivational effect of the mere presence of EGM jackpots on play, as actual wins are relatively rare for individual gamblers. The review identifies a distinction between rational, biased and irrational motivations that attract people to EGM jackpots. The evidence suggests that EGM jackpots should generate additional consumption on EGMs above machines that do not have such lottery-like features. Rational motivations are likely to lead to consumer surplus, whereas biased and irrational motivations are likely to contribute to excessive consumption. Moreover, there is evidence that excessive gambling consumption is strongly associated with gambling-related harm. Future research should identify how the structural features of different types of jackpots; such as progressive, deterministic, hidden, mystery, linked and wide-area jackpots; may differentially appeal to rational, biased and irrational gambling motivations. Jackpots are common feature of EGM games, and therefore it is important to have a better understanding of how jackpot features influence play on the machines.
Polysaccharides from the South African medicinal plant Artemisia afra: Structure and activity studies.

PubMed

Braünlich, Paula Marie; Inngjerdingen, Kari Tvete; Inngjerdingen, Marit; Johnson, Quinton; Paulsen, Berit Smestad; Mabusela, Wilfred

2018-01-01

Artemisia afra (Jacq. Ex. Willd), is an indigenous plant in South Africa and other parts of the African continent, where it is used as traditional medicine mostly for respiratory conditions. The objective of this study was to investigate the structural features of the polysaccharides from the leaves of this plant, as well as the biological activities of the polysaccharide fractions against the complement assay. Leaves of Artemisia afra were extracted sequentially with organic solvents (dichloromethane and methanol), 50% aqueous ethanol, and water at 50 and 100°C respectively. The polysaccharide extracts were fractionated by ion exchange chromatography and the resulting fractions were tested for biological activity against the complement fixation assay. Active fractions were further fractionated using gel filtration. Monosaccharide compositions and linkage analyses were determined for the relevant fractions. Polysaccharides were shown to be of the pectin type, and largely contain arabinogalactan, rhamnogalacturonan and homogalacturonan structural features. The presence of arabinogalactan type II features as suggested by methylation analysis was further confirmed by the ready precipitation of the relevant polysaccharides with the Yariv reagent. An unusual feature of some of these polysaccharides was the presence of relatively high levels of xylose as one of its monosaccharide constituents. Purified polysaccharide fractions were shown to possess higher biological activity than the selected standard in the complement assay. Digestion of these polysaccharides with an endo-polygalacturonase enzyme resulted in polymers with lower molecular weights as expected, but still with biological activity which exceeded that of the standard. Thus on the basis of these studies it may be suggested that immunomodulating properties probably contribute significantly to the health-promoting effects of this medicinal plant. Copyright © 2017 Elsevier B.V. All rights reserved.
Structure of α, ω-bis-(pentane-2,4-dione-3-ylmethylsulfanyl)alkanes and even/odd crystallization effects

NASA Astrophysics Data System (ADS)

Khalilov, Leonard M.; Tulyabaev, Arthur R.; Mescheryakova, Ekaterina S.; Akhmadiev, Nail S.; Timirov, Yulai I.; Skaldin, Oleg A.; Akhmetova, Vnira R.

2015-09-01

The relationships between structural features and crystallization of the С1-С6 α,ω-bis-(pentane-2,4-dione-3-ylmethylsulfanyl)alkanes are considered. It was shown that the conjugated enol bis-pentadiones which form pseudo six-membered rings and stabilized by intramolecular hydrogen bonds favor the crystallization. Using a polarized optical technique, it has been found that crystallization rate of the melts of crystalline compounds decreases with elongation of the aliphatic chain between sulfur atoms. It is assumed that one of the main factors that contributes to probability to form single crystals is a small twist angle between two pseudo six-membered rings.
Oculomotor selection underlies feature retention in visual working memory.

PubMed

Hanning, Nina M; Jonikaitis, Donatas; Deubel, Heiner; Szinte, Martin

2016-02-01

Oculomotor selection, spatial task relevance, and visual working memory (WM) are described as three processes highly intertwined and sustained by similar cortical structures. However, because task-relevant locations always constitute potential saccade targets, no study so far has been able to distinguish between oculomotor selection and spatial task relevance. We designed an experiment that allowed us to dissociate in humans the contribution of task relevance, oculomotor selection, and oculomotor execution to the retention of feature representations in WM. We report that task relevance and oculomotor selection lead to dissociable effects on feature WM maintenance. In a first task, in which an object's location was encoded as a saccade target, its feature representations were successfully maintained in WM, whereas they declined at nonsaccade target locations. Likewise, we observed a similar WM benefit at the target of saccades that were prepared but never executed. In a second task, when an object's location was marked as task relevant but constituted a nonsaccade target (a location to avoid), feature representations maintained at that location did not benefit. Combined, our results demonstrate that oculomotor selection is consistently associated with WM, whereas task relevance is not. This provides evidence for an overlapping circuitry serving saccade target selection and feature-based WM that can be dissociated from processes encoding task-relevant locations. Copyright © 2016 the American Physiological Society.
Shape Adaptive, Robust Iris Feature Extraction from Noisy Iris Images

PubMed Central

Ghodrati, Hamed; Dehghani, Mohammad Javad; Danyali, Habibolah

2013-01-01

In the current iris recognition systems, noise removing step is only used to detect noisy parts of the iris region and features extracted from there will be excluded in matching step. Whereas depending on the filter structure used in feature extraction, the noisy parts may influence relevant features. To the best of our knowledge, the effect of noise factors on feature extraction has not been considered in the previous works. This paper investigates the effect of shape adaptive wavelet transform and shape adaptive Gabor-wavelet for feature extraction on the iris recognition performance. In addition, an effective noise-removing approach is proposed in this paper. The contribution is to detect eyelashes and reflections by calculating appropriate thresholds by a procedure called statistical decision making. The eyelids are segmented by parabolic Hough transform in normalized iris image to decrease computational burden through omitting rotation term. The iris is localized by an accurate and fast algorithm based on coarse-to-fine strategy. The principle of mask code generation is to assign the noisy bits in an iris code in order to exclude them in matching step is presented in details. An experimental result shows that by using the shape adaptive Gabor-wavelet technique there is an improvement on the accuracy of recognition rate. PMID:24696801
Shape adaptive, robust iris feature extraction from noisy iris images.

PubMed

Ghodrati, Hamed; Dehghani, Mohammad Javad; Danyali, Habibolah

2013-10-01

In the current iris recognition systems, noise removing step is only used to detect noisy parts of the iris region and features extracted from there will be excluded in matching step. Whereas depending on the filter structure used in feature extraction, the noisy parts may influence relevant features. To the best of our knowledge, the effect of noise factors on feature extraction has not been considered in the previous works. This paper investigates the effect of shape adaptive wavelet transform and shape adaptive Gabor-wavelet for feature extraction on the iris recognition performance. In addition, an effective noise-removing approach is proposed in this paper. The contribution is to detect eyelashes and reflections by calculating appropriate thresholds by a procedure called statistical decision making. The eyelids are segmented by parabolic Hough transform in normalized iris image to decrease computational burden through omitting rotation term. The iris is localized by an accurate and fast algorithm based on coarse-to-fine strategy. The principle of mask code generation is to assign the noisy bits in an iris code in order to exclude them in matching step is presented in details. An experimental result shows that by using the shape adaptive Gabor-wavelet technique there is an improvement on the accuracy of recognition rate.
Nonclinical and Clinical Enterococcus faecium Strains, but Not Enterococcus faecalis Strains, Have Distinct Structural and Functional Genomic Features

PubMed Central

Kim, Eun Bae

2014-01-01

Certain strains of Enterococcus faecium and Enterococcus faecalis contribute beneficially to animal health and food production, while others are associated with nosocomial infections. To determine whether there are structural and functional genomic features that are distinct between nonclinical (NC) and clinical (CL) strains of those species, we analyzed the genomes of 31 E. faecium and 38 E. faecalis strains. Hierarchical clustering of 7,017 orthologs found in the E. faecium pangenome revealed that NC strains clustered into two clades and are distinct from CL strains. NC E. faecium genomes are significantly smaller than CL genomes, and this difference was partly explained by significantly fewer mobile genetic elements (ME), virulence factors (VF), and antibiotic resistance (AR) genes. E. faecium ortholog comparisons identified 68 and 153 genes that are enriched for NC and CL strains, respectively. Proximity analysis showed that CL-enriched loci, and not NC-enriched loci, are more frequently colocalized on the genome with ME. In CL genomes, AR genes are also colocalized with ME, and VF are more frequently associated with CL-enriched loci. Genes in 23 functional groups are also differentially enriched between NC and CL E. faecium genomes. In contrast, differences were not observed between NC and CL E. faecalis genomes despite their having larger genomes than E. faecium. Our findings show that unlike E. faecalis, NC and CL E. faecium strains are equipped with distinct structural and functional genomic features indicative of adaptation to different environments. PMID:24141120
Dark matter phenomenology of high-speed galaxy cluster collisions

DOE PAGES

Mishchenko, Yuriy; Ji, Chueng-Ryong

2017-07-29

Here, we perform a general computational analysis of possible post-collision mass distributions in high-speed galaxy cluster collisions in the presence of self-interacting dark matter. Using this analysis, we show that astrophysically weakly self-interacting dark matter can impart subtle yet measurable features in the mass distributions of colliding galaxy clusters even without significant disruptions to the dark matter halos of the colliding galaxy clusters themselves. Most profound such evidence is found to reside in the tails of dark matter halos’ distributions, in the space between the colliding galaxy clusters. Such features appear in our simulations as shells of scattered dark mattermore » expanding in alignment with the outgoing original galaxy clusters, contributing significant densities to projected mass distributions at large distances from collision centers and large scattering angles of up to 90°. Our simulations indicate that as much as 20% of the total collision’s mass may be deposited into such structures without noticeable disruptions to the main galaxy clusters. Such structures at large scattering angles are forbidden in purely gravitational high-speed galaxy cluster collisions.Convincing identification of such structures in real colliding galaxy clusters would be a clear indication of the self-interacting nature of dark matter. Our findings may offer an explanation for the ring-like dark matter feature recently identified in the long-range reconstructions of the mass distribution of the colliding galaxy cluster CL0024+017.« less
Dark matter phenomenology of high-speed galaxy cluster collisions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mishchenko, Yuriy; Ji, Chueng-Ryong

Here, we perform a general computational analysis of possible post-collision mass distributions in high-speed galaxy cluster collisions in the presence of self-interacting dark matter. Using this analysis, we show that astrophysically weakly self-interacting dark matter can impart subtle yet measurable features in the mass distributions of colliding galaxy clusters even without significant disruptions to the dark matter halos of the colliding galaxy clusters themselves. Most profound such evidence is found to reside in the tails of dark matter halos’ distributions, in the space between the colliding galaxy clusters. Such features appear in our simulations as shells of scattered dark mattermore » expanding in alignment with the outgoing original galaxy clusters, contributing significant densities to projected mass distributions at large distances from collision centers and large scattering angles of up to 90°. Our simulations indicate that as much as 20% of the total collision’s mass may be deposited into such structures without noticeable disruptions to the main galaxy clusters. Such structures at large scattering angles are forbidden in purely gravitational high-speed galaxy cluster collisions.Convincing identification of such structures in real colliding galaxy clusters would be a clear indication of the self-interacting nature of dark matter. Our findings may offer an explanation for the ring-like dark matter feature recently identified in the long-range reconstructions of the mass distribution of the colliding galaxy cluster CL0024+017.« less
Multi-scale characterization of topographic anisotropy

NASA Astrophysics Data System (ADS)

Roy, S. G.; Koons, P. O.; Osti, B.; Upton, P.; Tucker, G. E.

2016-05-01

We present the every-direction variogram analysis (EVA) method for quantifying orientation and scale dependence of topographic anisotropy to aid in differentiation of the fluvial and tectonic contributions to surface evolution. Using multi-directional variogram statistics to track the spatial persistence of elevation values across a landscape, we calculate anisotropy as a multiscale, direction-sensitive variance in elevation between two points on a surface. Tectonically derived topographic anisotropy is associated with the three-dimensional kinematic field, which contributes (1) differential surface displacement and (2) crustal weakening along fault structures, both of which amplify processes of surface erosion. Based on our analysis, tectonic displacements dominate the topographic field at the orogenic scale, while a combination of the local displacement and strength fields are well represented at the ridge and valley scale. Drainage network patterns tend to reflect the geometry of underlying active or inactive tectonic structures due to the rapid erosion of faults and differential uplift associated with fault motion. Regions that have uniform environmental conditions and have been largely devoid of tectonic strain, such as passive coastal margins, have predominantly isotropic topography with typically dendritic drainage network patterns. Isolated features, such as stratovolcanoes, are nearly isotropic at their peaks but exhibit a concentric pattern of anisotropy along their flanks. The methods we provide can be used to successfully infer the settings of past or present tectonic regimes, and can be particularly useful in predicting the location and orientation of structural features that would otherwise be impossible to elude interpretation in the field. Though we limit the scope of this paper to elevation, EVA can be used to quantify the anisotropy of any spatially variable property.
Perceptual representation and effectiveness of local figure–ground cues in natural contours

PubMed Central

Sakai, Ko; Matsuoka, Shouhei; Kurematsu, Ken; Hatori, Yasuhiro

2015-01-01

A contour shape strongly influences the perceptual segregation of a figure from the ground. We investigated the contribution of local contour shape to figure–ground segregation. Although previous studies have reported local contour features that evoke figure–ground perception, they were often image features and not necessarily perceptual features. First, we examined whether contour features, specifically, convexity, closure, and symmetry, underlie the perceptual representation of natural contour shapes. We performed similarity tests between local contours, and examined the contribution of the contour features to the perceptual similarities between the contours. The local contours were sampled from natural contours so that their distribution was uniform in the space composed of the three contour features. This sampling ensured the equal appearance frequency of the factors and a wide variety of contour shapes including those comprised of contradictory factors that induce figure in the opposite directions. This sampling from natural contours is advantageous in order to randomly pickup a variety of contours that satisfy a wide range of cue combinations. Multidimensional scaling analyses showed that the combinations of convexity, closure, and symmetry contribute to perceptual similarity, thus they are perceptual quantities. Second, we examined whether the three features contribute to local figure–ground perception. We performed psychophysical experiments to judge the direction of the figure along the local contours, and examined the contribution of the features to the figure–ground judgment. Multiple linear regression analyses showed that closure was a significant factor, but that convexity and symmetry were not. These results indicate that closure is dominant in the local figure–ground perception with natural contours when the other cues coexist with equal probability including contradictory cases. PMID:26579057
Perceptual representation and effectiveness of local figure-ground cues in natural contours.

PubMed

Sakai, Ko; Matsuoka, Shouhei; Kurematsu, Ken; Hatori, Yasuhiro

2015-01-01

A contour shape strongly influences the perceptual segregation of a figure from the ground. We investigated the contribution of local contour shape to figure-ground segregation. Although previous studies have reported local contour features that evoke figure-ground perception, they were often image features and not necessarily perceptual features. First, we examined whether contour features, specifically, convexity, closure, and symmetry, underlie the perceptual representation of natural contour shapes. We performed similarity tests between local contours, and examined the contribution of the contour features to the perceptual similarities between the contours. The local contours were sampled from natural contours so that their distribution was uniform in the space composed of the three contour features. This sampling ensured the equal appearance frequency of the factors and a wide variety of contour shapes including those comprised of contradictory factors that induce figure in the opposite directions. This sampling from natural contours is advantageous in order to randomly pickup a variety of contours that satisfy a wide range of cue combinations. Multidimensional scaling analyses showed that the combinations of convexity, closure, and symmetry contribute to perceptual similarity, thus they are perceptual quantities. Second, we examined whether the three features contribute to local figure-ground perception. We performed psychophysical experiments to judge the direction of the figure along the local contours, and examined the contribution of the features to the figure-ground judgment. Multiple linear regression analyses showed that closure was a significant factor, but that convexity and symmetry were not. These results indicate that closure is dominant in the local figure-ground perception with natural contours when the other cues coexist with equal probability including contradictory cases.
Characterization of Novel Plasmonic, Photonic, and Semiconductor Microstructures

NASA Astrophysics Data System (ADS)

Sears, Jasmine Soria

The fields of telecommunications and optoelectronics are under constant pressure to shrink devices and reduce power consumption. Micro-scale photonic and plasmonic structures can trap light and enhance the brightness of active emitters; thus, these types of structures are promising avenues to accomplishing the goals of miniaturization and efficiency. A deeper understanding of specific structures is important in order to gauge their suitability for specific applications. In this dissertation, two types of microstructures are explored: one-dimensional silicon photonic crystals and self-assembled indium islands. This dissertation will provide novel characterization of these structures and a description of how to utilize or compensate for the observed features. A photonic crystal can act as a tiny resonator for certain wavelengths, making it a promising structure for applications that require extremely small lasers. However, because of silicon’s indirect bandgap, a silicon photonic crystal cavity would require the addition of an active emitter to function as a light source. Attempts to incorporate erbium into these cavities, and the observation of an unusual coupling phenomenon, will be discussed. Self-assembled indium islands are plasmonic structures that can be grown via molecular beam epitaxy. In theory, these islands should be pure indium nanoantennas on top of a smooth gallium arsenide substrate. In practice, the component materials are less segregated than predicted, giving rise to unexpected hollow dome shapes and a sub-surface indium layer. Although these features were not an intended result of indium island growth, they provide information regarding the island formation process and potentially contribute additional applications.
Automated Interpretation of Subcellular Patterns in Fluorescence Microscope Images for Location Proteomics

PubMed Central

Chen, Xiang; Velliste, Meel; Murphy, Robert F.

2010-01-01

Proteomics, the large scale identification and characterization of many or all proteins expressed in a given cell type, has become a major area of biological research. In addition to information on protein sequence, structure and expression levels, knowledge of a protein’s subcellular location is essential to a complete understanding of its functions. Currently subcellular location patterns are routinely determined by visual inspection of fluorescence microscope images. We review here research aimed at creating systems for automated, systematic determination of location. These employ numerical feature extraction from images, feature reduction to identify the most useful features, and various supervised learning (classification) and unsupervised learning (clustering) methods. These methods have been shown to perform significantly better than human interpretation of the same images. When coupled with technologies for tagging large numbers of proteins and high-throughput microscope systems, the computational methods reviewed here enable the new subfield of location proteomics. This subfield will make critical contributions in two related areas. First, it will provide structured, high-resolution information on location to enable Systems Biology efforts to simulate cell behavior from the gene level on up. Second, it will provide tools for Cytomics projects aimed at characterizing the behaviors of all cell types before, during and after the onset of various diseases. PMID:16752421
Molar crown inner structural organization in Javanese Homo erectus.

PubMed

Zanolli, Clément

2015-01-01

This contribution investigates the inner organizational pattern (tooth tissue proportions and enamel-dentine junction morphology) of seven Homo erectus permanent molar crowns from the late Lower-early Middle Pleistocene Kabuh Formation of the Sangiran Dome (Central Java, Indonesia). The previous study of their external characteristics confirmed the degree of time-related structural reduction occurred in Javanese H. erectus, and also revealed a combination of nonmetric features which are rare in the Lower and early Middle Pleistocene dental record, but more frequently found in recent humans. In accordance with their outer occlusal morphology, the specimens exhibit a set of derived internal features, such as thick to hyperthick enamel, an incomplete expression of the crest patterns at the enamel-dentine junction (EDJ) level, a sharp EDJ topography. As a whole, these features differ from those expressed in some penecontemporaneous specimens/samples representing African H. erectus/ergaster and H. heidelbergensis, as well as in Neanderthals, but occur in recent human populations. Further research in virtual dental paleoanthropology to be developed at macroregional scale would clarify the polarity and intensity of the intermittent exchanges between continental and insular Southeast Asia around the Lower to Middle Pleistocene boundary, as well as should shed light on the still poorly understood longitudinal evolutionary dynamics across continental Asia. © 2014 Wiley Periodicals, Inc.
Xarray: multi-dimensional data analysis in Python

NASA Astrophysics Data System (ADS)

Hoyer, Stephan; Hamman, Joe; Maussion, Fabien

2017-04-01

xarray (http://xarray.pydata.org) is an open source project and Python package that provides a toolkit and data structures for N-dimensional labeled arrays, which are the bread and butter of modern geoscientific data analysis. Key features of the package include label-based indexing and arithmetic, interoperability with the core scientific Python packages (e.g., pandas, NumPy, Matplotlib, Cartopy), out-of-core computation on datasets that don't fit into memory, a wide range of input/output options, and advanced multi-dimensional data manipulation tools such as group-by and resampling. In this contribution we will present the key features of the library and demonstrate its great potential for a wide range of applications, from (big-)data processing on super computers to data exploration in front of a classroom.
PredPPCrys: accurate prediction of sequence cloning, protein production, purification and crystallization propensity from protein sequences using multi-step heterogeneous feature fusion and selection.

PubMed

Wang, Huilin; Wang, Mingjun; Tan, Hao; Li, Yuan; Zhang, Ziding; Song, Jiangning

2014-01-01

X-ray crystallography is the primary approach to solve the three-dimensional structure of a protein. However, a major bottleneck of this method is the failure of multi-step experimental procedures to yield diffraction-quality crystals, including sequence cloning, protein material production, purification, crystallization and ultimately, structural determination. Accordingly, prediction of the propensity of a protein to successfully undergo these experimental procedures based on the protein sequence may help narrow down laborious experimental efforts and facilitate target selection. A number of bioinformatics methods based on protein sequence information have been developed for this purpose. However, our knowledge on the important determinants of propensity for a protein sequence to produce high diffraction-quality crystals remains largely incomplete. In practice, most of the existing methods display poorer performance when evaluated on larger and updated datasets. To address this problem, we constructed an up-to-date dataset as the benchmark, and subsequently developed a new approach termed 'PredPPCrys' using the support vector machine (SVM). Using a comprehensive set of multifaceted sequence-derived features in combination with a novel multi-step feature selection strategy, we identified and characterized the relative importance and contribution of each feature type to the prediction performance of five individual experimental steps required for successful crystallization. The resulting optimal candidate features were used as inputs to build the first-level SVM predictor (PredPPCrys I). Next, prediction outputs of PredPPCrys I were used as the input to build second-level SVM classifiers (PredPPCrys II), which led to significantly enhanced prediction performance. Benchmarking experiments indicated that our PredPPCrys method outperforms most existing procedures on both up-to-date and previous datasets. In addition, the predicted crystallization targets of currently non-crystallizable proteins were provided as compendium data, which are anticipated to facilitate target selection and design for the worldwide structural genomics consortium. PredPPCrys is freely available at http://www.structbioinfor.org/PredPPCrys.
Prediction of apoptosis protein locations with genetic algorithms and support vector machines through a new mode of pseudo amino acid composition.

PubMed

Kandaswamy, Krishna Kumar; Pugalenthi, Ganesan; Möller, Steffen; Hartmann, Enno; Kalies, Kai-Uwe; Suganthan, P N; Martinetz, Thomas

2010-12-01

Apoptosis is an essential process for controlling tissue homeostasis by regulating a physiological balance between cell proliferation and cell death. The subcellular locations of proteins performing the cell death are determined by mostly independent cellular mechanisms. The regular bioinformatics tools to predict the subcellular locations of such apoptotic proteins do often fail. This work proposes a model for the sorting of proteins that are involved in apoptosis, allowing us to both the prediction of their subcellular locations as well as the molecular properties that contributed to it. We report a novel hybrid Genetic Algorithm (GA)/Support Vector Machine (SVM) approach to predict apoptotic protein sequences using 119 sequence derived properties like frequency of amino acid groups, secondary structure, and physicochemical properties. GA is used for selecting a near-optimal subset of informative features that is most relevant for the classification. Jackknife cross-validation is applied to test the predictive capability of the proposed method on 317 apoptosis proteins. Our method achieved 85.80% accuracy using all 119 features and 89.91% accuracy for 25 features selected by GA. Our models were examined by a test dataset of 98 apoptosis proteins and obtained an overall accuracy of 90.34%. The results show that the proposed approach is promising; it is able to select small subsets of features and still improves the classification accuracy. Our model can contribute to the understanding of programmed cell death and drug discovery. The software and dataset are available at http://www.inb.uni-luebeck.de/tools-demos/apoptosis/GASVM.

Neuroimaging standards for research into small vessel disease and its contribution to ageing and neurodegeneration

PubMed Central

Wardlaw, Joanna M; Smith, Eric E; Biessels, Geert J; Cordonnier, Charlotte; Fazekas, Franz; Frayne, Richard; Lindley, Richard I; O'Brien, John T; Barkhof, Frederik; Benavente, Oscar R; Black, Sandra E; Brayne, Carol; Breteler, Monique; Chabriat, Hugues; DeCarli, Charles; de Leeuw, Frank-Erik; Doubal, Fergus; Duering, Marco; Fox, Nick C; Greenberg, Steven; Hachinski, Vladimir; Kilimann, Ingo; Mok, Vincent; Oostenbrugge, Robert van; Pantoni, Leonardo; Speck, Oliver; Stephan, Blossom C M; Teipel, Stefan; Viswanathan, Anand; Werring, David; Chen, Christopher; Smith, Colin; van Buchem, Mark; Norrving, Bo; Gorelick, Philip B; Dichgans, Martin

2013-01-01

Summary Cerebral small vessel disease (SVD) is a common accompaniment of ageing. Features seen on neuroimaging include recent small subcortical infarcts, lacunes, white matter hyperintensities, perivascular spaces, microbleeds, and brain atrophy. SVD can present as a stroke or cognitive decline, or can have few or no symptoms. SVD frequently coexists with neurodegenerative disease, and can exacerbate cognitive deficits, physical disabilities, and other symptoms of neurodegeneration. Terminology and definitions for imaging the features of SVD vary widely, which is also true for protocols for image acquisition and image analysis. This lack of consistency hampers progress in identifying the contribution of SVD to the pathophysiology and clinical features of common neurodegenerative diseases. We are an international working group from the Centres of Excellence in Neurodegeneration. We completed a structured process to develop definitions and imaging standards for markers and consequences of SVD. We aimed to achieve the following: first, to provide a common advisory about terms and definitions for features visible on MRI; second, to suggest minimum standards for image acquisition and analysis; third, to agree on standards for scientific reporting of changes related to SVD on neuroimaging; and fourth, to review emerging imaging methods for detection and quantification of preclinical manifestations of SVD. Our findings and recommendations apply to research studies, and can be used in the clinical setting to standardise image interpretation, acquisition, and reporting. This Position Paper summarises the main outcomes of this international effort to provide the STandards for ReportIng Vascular changes on nEuroimaging (STRIVE). PMID:23867200
Crystal structure of a new alpha-cyclodextrin hydrate form. Molecular geometry and packing features: disordered solvent contribution.

PubMed

Puliti, R; Mattia, C A; Paduano, L

1998-08-01

The crystallographic study of a new hydrated form of alpha-cyclodextrin (cyclohexaamylose) is reported. C36H60O30 . 11H2O; space group P2(1)2(1)2(1) with cell constants a = 13.839(3), b = 15.398(3), c = 24.209(7) A; final discrepancy index R = 0.057 for the 5182 observed reflections and 632 refined parameters. Besides four ordered water molecules placed outside alpha-cyclodextrins, the structure shows regions of severely disordered solvent mainly confined in the oligosaccharide cavities. The contribution of the observed disorder has been computed via Fourier inversions of the residual electron density and incorporated into the structure factors in further refinements of the ordered part. The alpha-cyclodextrin molecule assumes a relaxed round shape stabilised by a ring sequence of all the six possible O2 ... O3 intramolecular hydrogen bonds. The four ordered water molecules take part in an extensive network of hydrogen bonds (infinite chains and loops) without modifying the scheme of intramolecular H-bonds or the (-)gauche conformation of O-6-H hydroxyl groups. The structure shows a new molecular arrangement, for an "empty" hydrated alpha-cyclodextrin, like that "brick-type" observed for alpha-CD in the iodoanilide trihydrate complex crystallising in an isomorphous cell.
Ultrastructural diversity between centrioles of eukaryotes.

PubMed

Gupta, Akshari; Kitagawa, Daiju

2018-02-16

Several decades of centriole research have revealed the beautiful symmetry present in these microtubule-based organelles, which are required to form centrosomes, cilia, and flagella in many eukaryotes. Centriole architecture is largely conserved across most organisms, however, individual centriolar features such as the central cartwheel or microtubule walls exhibit considerable variability when examined with finer resolution. Here, we review the ultrastructural characteristics of centrioles in commonly studied organisms, highlighting the subtle and not-so-subtle differences between specific structural components of these centrioles. Additionally, we survey some non-canonical centriole structures that have been discovered in various species, from the coaxial bicentrioles of protists and lower land plants to the giant irregular centrioles of the fungus gnat Sciara. Finally, we speculate on the functional significance of these differences between centrioles, and the contribution of individual structural elements such as the cartwheel or microtubules towards the stability of centrioles.Centriole structure, cartwheel, triplet microtubules, SAS-6, centrosome.
Synthesis and characterization of transition metal oxide/sulfide nanostructures for electrochemical applications

NASA Astrophysics Data System (ADS)

Yilmaz, Gamze

This thesis is essentially oriented to develop low-cost nanostructured transition metal (nickel and vanadium) oxides and sulfides with high energy density, power density and electrochemical stability via strategies of structural design, hybridization, functionalization and surface engineering. Metal oxide and metal oxide/sulfide hybrid nanostructures in several designs, including hierarchical porous nanostructures, hollow polyhedrons, nanocubes, nanoframes, octopod nanoframes, and nanocages, were synthesized to study the contribution of structural design, compositional engineering, functionalization and surface engineering to the electrochemical properties of the materials. Modulated compositional and structural features disclosed the opportunities of large accessible active sites, facile ion transport, robustness and enhanced electrical conductivity. The best electrochemical performance with merits of highest energy density (38.9 Wh kg-1), power density (7.4 kW kg-1) and electrochemical stability (90.9% after 10000 cycles) was obtained for nickel cobalt layered double hydroxide/cobalt sulfide (NiCo-LDH/Co9S8) hybrid hollow polyhedron structure.
[Structural plasticity associated with drugs addiction].

PubMed

Zhu, Jie; Cao, Guo-fen; Dang, Yong-hui; Chen, Teng

2011-12-01

An essential feature of drug addiction is that an individual continues to use drug despite the threat of severely adverse physical or psychosocial consequences. Persistent changes in behavior and psychological function that occur as a function of drugs of abuse are thought to be due to the reorganization of synaptic connections (structural plasticity) in relevant brain circuits (especially the brains reward circuits). In this paper we summarized evidence that, indeed, exposure to amphetamine, cocaine, nicotine or morphine produced persistent changes in the structure of dendrites and dendritic spines on cells in relevant brain regions. We also approached the potential molecular mechanisms of these changes. It is suggested that structural plasticity associated with exposure to drugs of abuse reflects a reorganization of patterns of synaptic connectivity in these neural systems, a reorganization that alters their operation, thus contributing to some of the persistent sequela associated with drug use-including addiction.
REINTERPRETATION OF SLOWDOWN OF SOLAR WIND MEAN VELOCITY IN NONLINEAR STRUCTURES OBSERVED UPSTREAM OF EARTH'S BOW SHOCK

DOE Office of Scientific and Technical Information (OSTI.GOV)

Parks, G. K.; Lin, N.; Lee, E.

2013-07-10

Two of the many features associated with nonlinear upstream structures are (1) the solar wind (SW) mean flow slows down and deviates substantially and (2) the temperature of the plasma increases in the structure. In this Letter, we show that the SW beam can be present throughout the entire upstream event maintaining a nearly constant beam velocity and temperature. The decrease of the velocity is due to the appearance of new particles moving in the opposite direction that act against the SW beam and reduce the mean velocity as computed via moments. The new population, which occupies a larger velocitymore » space, also contributes to the second moment, increasing the temperature. The new particles include the reflected SW beam at the bow shock and another population of lower energies, accelerated nearby at the shock or at the boundary of the nonlinear structures.« less
Memory for syntax despite amnesia.

PubMed

Ferreira, Victor S; Bock, Kathryn; Wilson, Michael P; Cohen, Neal J

2008-09-01

Syntactic persistence is a tendency for speakers to reproduce sentence structures independently of accompanying meanings, words, or sounds. The memory mechanisms behind syntactic persistence are not fully understood. Although some properties of syntactic persistence suggest a role for procedural memory, current evidence suggests that procedural memory (unlike declarative memory) does not maintain the abstract, relational features that are inherent to syntactic structures. In a study evaluating the contribution of procedural memory to syntactic persistence, patients with anterograde amnesia and matched control speakers reproduced prime sentences with different syntactic structures; reproduced 0, 1, 6, or 10 neutral sentences; then spontaneously described pictures that elicited the primed structures; and finally made recognition judgments for the prime sentences. Amnesic and control speakers showed significant and equivalent syntactic persistence, despite the amnesic speakers' profoundly impaired recognition memory for the primes. Thus, syntax is maintained by procedural-memory mechanisms. This result reveals that procedural memory is capable of supporting abstract, relational knowledge.
Structural Segmentation of Toru Takemitsu's Piece, Itinerant, by Advanced Level Music Graduate Students.

PubMed

Ordoñana, Jose A; Laucirica, Ana

2017-01-01

This work attempts to study the way higher music graduate students segment a contemporary music work, Itinerant, and to understand the influence of musical feature on segmentation. It attempts to test the theory stating that saliences contribute to organising the music surface. The 42 students listened to the work several times and, in real time, they were requested to indicate the places on the score where they perceived structural boundaries. This work is characterised by its linearity, which could hinder identification of saliences and thereby, the establishment of structural boundaries. The participants show stability in the points of segmentation chosen. The results show significant coincidences among the participants in strategic places of the work, which leads us to conclude, in line with other researches, although in a work with different characteristics, that listeners can find a structural organisation in contemporary music that could allow them to understand it.
Insights into Brain Glycogen Metabolism: THE STRUCTURE OF HUMAN BRAIN GLYCOGEN PHOSPHORYLASE.

PubMed

Mathieu, Cécile; Li de la Sierra-Gallay, Ines; Duval, Romain; Xu, Ximing; Cocaign, Angélique; Léger, Thibaut; Woffendin, Gary; Camadro, Jean-Michel; Etchebest, Catherine; Haouz, Ahmed; Dupret, Jean-Marie; Rodrigues-Lima, Fernando

2016-08-26

Brain glycogen metabolism plays a critical role in major brain functions such as learning or memory consolidation. However, alteration of glycogen metabolism and glycogen accumulation in the brain contributes to neurodegeneration as observed in Lafora disease. Glycogen phosphorylase (GP), a key enzyme in glycogen metabolism, catalyzes the rate-limiting step of glycogen mobilization. Moreover, the allosteric regulation of the three GP isozymes (muscle, liver, and brain) by metabolites and phosphorylation, in response to hormonal signaling, fine-tunes glycogenolysis to fulfill energetic and metabolic requirements. Whereas the structures of muscle and liver GPs have been known for decades, the structure of brain GP (bGP) has remained elusive despite its critical role in brain glycogen metabolism. Here, we report the crystal structure of human bGP in complex with PEG 400 (2.5 Å) and in complex with its allosteric activator AMP (3.4 Å). These structures demonstrate that bGP has a closer structural relationship with muscle GP, which is also activated by AMP, contrary to liver GP, which is not. Importantly, despite the structural similarities between human bGP and the two other mammalian isozymes, the bGP structures reveal molecular features unique to the brain isozyme that provide a deeper understanding of the differences in the activation properties of these allosteric enzymes by the allosteric effector AMP. Overall, our study further supports that the distinct structural and regulatory properties of GP isozymes contribute to the different functions of muscle, liver, and brain glycogen. © 2016 by The American Society for Biochemistry and Molecular Biology, Inc.
Structure features of GH10 xylanase from Caldicellulosiruptor bescii: implication for its thermophilic adaption and substrate binding preference.

PubMed

Zhang, Yong; An, Jiao; Yang, Guangyu; Zhang, Xiaofei; Xie, Yuan; Chen, Liuqing; Feng, Yan

2016-10-01

Caldicellulosiruptor bescii is the most thermophilic cellulolytic species of organisms known to date. In our previous study, GH10 xylanase CbXyn10B from C. bescii displayed outstanding hydrolytic activity toward various xylans at high temperatures. To understand the structural basis for this protein's catalysis and thermostability, we solved the crystal structures of CbXyn10B and its complexes with xylooligosaccharides. These structural models were used to guide comparison with its mesophilic counterpart PbXyn10B. A distinctive structural feature is that thermophilic CbXyn10B presents a relatively stable interaction between the extended loops L7 and L8 in the catalytic cleft by an extensive hydrogen bonding network, which is mediated by Lys 306 , Arg 314 and three well-ordered water molecules. Moreover, a unique aromatic cluster consisting of Try 17 , Phe 20 , Phe 21 , and Phe 337 may enhance the interaction between the N- and C- terminus. Targeted mutagenesis demonstrated that these interactions substantially contribute to enzyme stabilization, as indicated by a considerable decrease in the melting temperature (T m ) of CbXyn10B by substituting critical residues with Ala. Therefore, it was shown that not only the aromatic interaction connecting protein termini but also the extensive hydrogen bonding network formed between surface loops could restrict the local structural flexibility and contribute significantly to the overall stability of enzymes. Furthermore, the xylooligosaccharides were found to tightly bind to the glycone subsites of xylanase, indicating higher affinities at these subsites and reflecting its substrate binding preference. Our results suggest that CbXyn10B is stabilized with distinct rigidity at the catalytic cleft as well as the terminal regions, which provides insights into the evolutionary strategy for accommodating the functional needs of GH10 enzymes to high temperature. © The Author 2016. Published by Oxford University Press on behalf of the Institute of Biochemistry and Cell Biology, Shanghai Institutes for Biological Sciences, Chinese Academy of Sciences. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.
How Necessary Are the Stripes of a Tiger? Diagnostic and Characteristic Features in an fMRI Study of Word Meaning

ERIC Educational Resources Information Center

Grossman, Murray; Troiani, Vanessa; Koenig, Phyllis; Work, Melissa; Moore, Peachie

2007-01-01

This study contrasted two approaches to word meaning: the statistically determined role of high-contribution features like "striped" in the meaning of complex nouns like "tiger" typically used in studies of semantic memory, and the contribution of diagnostic features like "parent's brother" that play a critical role in the meaning of nominal kinds…
The contribution of local features to familiarity judgments in music.

PubMed

Bigand, Emmanuel; Gérard, Yannick; Molin, Paul

2009-07-01

The contributions of local and global features to object identification depend upon the context. For example, while local features play an essential role in identification of words and objects, the global features are more influential in face recognition. In order to evaluate the respective strengths of local and global features for face recognition, researchers usually ask participants to recognize human faces (famous or learned) in normal and scrambled pictures. In this paper, we address a similar issue in music. We present the results of an experiment in which musically untrained participants were asked to differentiate famous from unknown musical excerpts that were presented in normal or scrambled ways. Manipulating the size of the temporal window on which the scrambling procedure was applied allowed us to evaluate the minimal length of time necessary for participants to make a familiarity judgment. Quite surprisingly, the minimum duration for differentiation of famous from unknown pieces is extremely short. This finding highlights the contribution of very local features to music memory.
Hierarchical representation of shapes in visual cortex—from localized features to figural shape segregation

PubMed Central

Tschechne, Stephan; Neumann, Heiko

2014-01-01

Visual structures in the environment are segmented into image regions and those combined to a representation of surfaces and prototypical objects. Such a perceptual organization is performed by complex neural mechanisms in the visual cortex of primates. Multiple mutually connected areas in the ventral cortical pathway receive visual input and extract local form features that are subsequently grouped into increasingly complex, more meaningful image elements. Such a distributed network of processing must be capable to make accessible highly articulated changes in shape boundary as well as very subtle curvature changes that contribute to the perception of an object. We propose a recurrent computational network architecture that utilizes hierarchical distributed representations of shape features to encode surface and object boundary over different scales of resolution. Our model makes use of neural mechanisms that model the processing capabilities of early and intermediate stages in visual cortex, namely areas V1–V4 and IT. We suggest that multiple specialized component representations interact by feedforward hierarchical processing that is combined with feedback signals driven by representations generated at higher stages. Based on this, global configurational as well as local information is made available to distinguish changes in the object's contour. Once the outline of a shape has been established, contextual contour configurations are used to assign border ownership directions and thus achieve segregation of figure and ground. The model, thus, proposes how separate mechanisms contribute to distributed hierarchical cortical shape representation and combine with processes of figure-ground segregation. Our model is probed with a selection of stimuli to illustrate processing results at different processing stages. We especially highlight how modulatory feedback connections contribute to the processing of visual input at various stages in the processing hierarchy. PMID:25157228
Hierarchical representation of shapes in visual cortex-from localized features to figural shape segregation.

PubMed

Tschechne, Stephan; Neumann, Heiko

2014-01-01

Visual structures in the environment are segmented into image regions and those combined to a representation of surfaces and prototypical objects. Such a perceptual organization is performed by complex neural mechanisms in the visual cortex of primates. Multiple mutually connected areas in the ventral cortical pathway receive visual input and extract local form features that are subsequently grouped into increasingly complex, more meaningful image elements. Such a distributed network of processing must be capable to make accessible highly articulated changes in shape boundary as well as very subtle curvature changes that contribute to the perception of an object. We propose a recurrent computational network architecture that utilizes hierarchical distributed representations of shape features to encode surface and object boundary over different scales of resolution. Our model makes use of neural mechanisms that model the processing capabilities of early and intermediate stages in visual cortex, namely areas V1-V4 and IT. We suggest that multiple specialized component representations interact by feedforward hierarchical processing that is combined with feedback signals driven by representations generated at higher stages. Based on this, global configurational as well as local information is made available to distinguish changes in the object's contour. Once the outline of a shape has been established, contextual contour configurations are used to assign border ownership directions and thus achieve segregation of figure and ground. The model, thus, proposes how separate mechanisms contribute to distributed hierarchical cortical shape representation and combine with processes of figure-ground segregation. Our model is probed with a selection of stimuli to illustrate processing results at different processing stages. We especially highlight how modulatory feedback connections contribute to the processing of visual input at various stages in the processing hierarchy.
How much is enough? An analysis of CD measurement amount for mask characterization

NASA Astrophysics Data System (ADS)

Ullrich, Albrecht; Richter, Jan

2009-10-01

The demands on CD (critical dimension) metrology amount in terms of both reproducibility and measurement uncertainty steadily increase from node to node. Different mask characterization requirements have to be addressed like very small features, unevenly distributed features, contacts, semi-dense structures to name only a few. Usually this enhanced need is met by an increasing number of CD measurements, where the new CD requirements are added to the well established CD characterization recipe. This leads straight forwardly to prolonged cycle times and highly complex evaluation routines. At the same time mask processes are continuously improved to become more stable. The enhanced stability offers potential to actually reduce the number of measurements. Thus, in this work we will start to address the fundamental question of how many CD measurements are needed for mask characterization for a given confidence level. We used analysis of variances (ANOVA) to distinguish various contributors like mask making process, measurement tool stability and measurement methodology. These contributions have been investigated for classical photomask CD specifications e.g. mean to target, CD uniformity, target offset tolerance and x-y bias. We found depending on specification that the importance of the contributors interchanges. Interestingly, not only short and long-term metrology contributions are dominant. Also the number of measurements and their spatial distribution on the mask layout (sampling methodology) can be the most important part of the variance. The knowledge of contributions can be used to optimize the sampling plan. As a major finding, we conclude that there is potential to reduce a significant amount of measurements without loosing confidence at all. Here, full sampling in x and y as well as full sampling for different features can be shortened substantially almost up to 50%.
Practical limits for reverse engineering of dynamical systems: a statistical analysis of sensitivity and parameter inferability in systems biology models.

PubMed

Erguler, Kamil; Stumpf, Michael P H

2011-05-01

The size and complexity of cellular systems make building predictive models an extremely difficult task. In principle dynamical time-course data can be used to elucidate the structure of the underlying molecular mechanisms, but a central and recurring problem is that many and very different models can be fitted to experimental data, especially when the latter are limited and subject to noise. Even given a model, estimating its parameters remains challenging in real-world systems. Here we present a comprehensive analysis of 180 systems biology models, which allows us to classify the parameters with respect to their contribution to the overall dynamical behaviour of the different systems. Our results reveal candidate elements of control in biochemical pathways that differentially contribute to dynamics. We introduce sensitivity profiles that concisely characterize parameter sensitivity and demonstrate how this can be connected to variability in data. Systematically linking data and model sloppiness allows us to extract features of dynamical systems that determine how well parameters can be estimated from time-course measurements, and associates the extent of data required for parameter inference with the model structure, and also with the global dynamical state of the system. The comprehensive analysis of so many systems biology models reaffirms the inability to estimate precisely most model or kinetic parameters as a generic feature of dynamical systems, and provides safe guidelines for performing better inferences and model predictions in the context of reverse engineering of mathematical models for biological systems.
Learning about Biomolecular Solvation from Water in Protein Crystals.

PubMed

Altan, Irem; Fusco, Diana; Afonine, Pavel V; Charbonneau, Patrick

2018-03-08

Water occupies typically 50% of a protein crystal and thus significantly contributes to the diffraction signal in crystallography experiments. Separating its contribution from that of the protein is, however, challenging because most water molecules are not localized and are thus difficult to assign to specific density peaks. The intricateness of the protein-water interface compounds this difficulty. This information has, therefore, not often been used to study biomolecular solvation. Here, we develop a methodology to surmount in part this difficulty. More specifically, we compare the solvent structure obtained from diffraction data for which experimental phasing is available to that obtained from constrained molecular dynamics (MD) simulations. The resulting spatial density maps show that commonly used MD water models are only partially successful at reproducing the structural features of biomolecular solvation. The radial distribution of water is captured with only slightly higher accuracy than its angular distribution, and only a fraction of the water molecules assigned with high reliability to the crystal structure is recovered. These differences are likely due to shortcomings of both the water models and the protein force fields. Despite these limitations, we manage to infer protonation states of some of the side chains utilizing MD-derived densities.
Influence of the microstructure on the physicomechanical properties of the aluminum alloy Al-Mg-Si nanostructured under severe plastic deformation

NASA Astrophysics Data System (ADS)

Mavlyutov, A. M.; Kasatkin, I. A.; Murashkin, M. Yu.; Valiev, R. Z.; Orlova, T. S.

2015-10-01

The microstructural features, strength, and electrical conductivity of the electrotechnical aluminum alloy 6201 of the Al-Mg-Si system was investigated. The alloy was nanostructured using severe plastic deformation by high pressure torsion at different temperatures and in different deformation regimes. As a result, the samples had an ultrafine-grain structure with nanoinclusions of secondary phases, which provided an excellent combination of high strength (conventional yield strength σ0.2 = 325-410 MPa) and electrical conductivity (55-52% IACS). The contributions from different mechanisms to the strengthening were analyzed. It was experimentally found that the introduction of an additional dislocation density (an increase from 2 × 1013 to 5 × 1013 m-2) with the same basic parameters of the ultrafine-grain structure (grain size, size and distribution of particles of secondary strengthening phases) leads to an increase in the strength of the alloy by ~15%, while the electrical conductivity of the material changes insignificantly. The contribution from grain boundaries to the electrical resistivity of the alloy with an ultrafine-grain structure upon the change in their state, most likely, due to a change in the degree of nonequilibrium was estimated.
ELUCIDATING BRAIN CONNECTIVITY NETWORKS IN MAJOR DEPRESSIVE DISORDER USING CLASSIFICATION-BASED SCORING.

PubMed

Sacchet, Matthew D; Prasad, Gautam; Foland-Ross, Lara C; Thompson, Paul M; Gotlib, Ian H

2014-04-01

Graph theory is increasingly used in the field of neuroscience to understand the large-scale network structure of the human brain. There is also considerable interest in applying machine learning techniques in clinical settings, for example, to make diagnoses or predict treatment outcomes. Here we used support-vector machines (SVMs), in conjunction with whole-brain tractography, to identify graph metrics that best differentiate individuals with Major Depressive Disorder (MDD) from nondepressed controls. To do this, we applied a novel feature-scoring procedure that incorporates iterative classifier performance to assess feature robustness. We found that small-worldness , a measure of the balance between global integration and local specialization, most reliably differentiated MDD from nondepressed individuals. Post-hoc regional analyses suggested that heightened connectivity of the subcallosal cingulate gyrus (SCG) in MDDs contributes to these differences. The current study provides a novel way to assess the robustness of classification features and reveals anomalies in large-scale neural networks in MDD.
Biologically distinct subsets of nevi

PubMed Central

ROGERS, Tova; MARINO, Maria L.; RACITI, Patricia; JAIN, Manu; BUSAM, Klaus J.; MARCHETTI, Michael A.; MARGHOOB, Ashfaq A.

2017-01-01

Melanocytic nevi (MN) encompass a range of benign tumors with varying microscopic and macroscopic features. Their development is a multifactorial process under genetic and environmental influences. The clinical importance of MN lies in distinguishing them from melanoma and in recognizing their associations with melanoma risk and cancer syndromes. Historically, the distinction between the different types of MN, as well as between MN and melanoma, was based on clinical history, gross morphology, and histopathological features. While histopathology with clinical correlation remains the gold standard for differentiating and diagnosing melanocytic lesions, in some cases, this may not be possible. The use of dermoscopy has allowed for the assessment of subsurface skin structures and has contributed to the clinical evaluation and classification of MN. Genetic profiling, while still in its early stages, has the greatest potential to refine the classification of MN by clarifying their developmental processes, biological behaviors, and relationships to melanoma. Here we review the most salient clinical, dermoscopic, histopathological, and genetic features of different MN subgroups. PMID:27119653

A swarm-trained k-nearest prototypes adaptive classifier with automatic feature selection for interval data.

PubMed

Silva Filho, Telmo M; Souza, Renata M C R; Prudêncio, Ricardo B C

2016-08-01

Some complex data types are capable of modeling data variability and imprecision. These data types are studied in the symbolic data analysis field. One such data type is interval data, which represents ranges of values and is more versatile than classic point data for many domains. This paper proposes a new prototype-based classifier for interval data, trained by a swarm optimization method. Our work has two main contributions: a swarm method which is capable of performing both automatic selection of features and pruning of unused prototypes and a generalized weighted squared Euclidean distance for interval data. By discarding unnecessary features and prototypes, the proposed algorithm deals with typical limitations of prototype-based methods, such as the problem of prototype initialization. The proposed distance is useful for learning classes in interval datasets with different shapes, sizes and structures. When compared to other prototype-based methods, the proposed method achieves lower error rates in both synthetic and real interval datasets. Copyright © 2016 Elsevier Ltd. All rights reserved.
Insertion and deletion polymorphisms of the ancient AluS family in the human genome.

PubMed

Kryatova, Maria S; Steranka, Jared P; Burns, Kathleen H; Payer, Lindsay M

2017-01-01

Polymorphic Alu elements account for 17% of structural variants in the human genome. The majority of these belong to the youngest AluY subfamilies, and most structural variant discovery efforts have focused on identifying Alu polymorphisms from these currently retrotranspositionally active subfamilies. In this report we analyze polymorphisms from the evolutionarily older AluS subfamily, whose peak activity was tens of millions of years ago. We annotate the AluS polymorphisms, assess their likely mechanism of origin, and evaluate their contribution to structural variation in the human genome. Of 52 previously reported polymorphic AluS elements ascertained for this study, 48 were confirmed to belong to the AluS subfamily using high stringency subfamily classification criteria. Of these, the majority (77%, 37/48) appear to be deletion polymorphisms. Two polymorphic AluS elements (4%) have features of non-classical Alu insertions and one polymorphic AluS element (2%) likely inserted by a mechanism involving internal priming. Seven AluS polymorphisms (15%) appear to have arisen by the classical target-primed reverse transcription (TPRT) retrotransposition mechanism. These seven TPRT products are 3' intact with 3' poly-A tails, and are flanked by target site duplications; L1 ORF2p endonuclease cleavage sites were also observed, providing additional evidence that these are L1 ORF2p endonuclease-mediated TPRT insertions. Further sequence analysis showed strong conservation of both the RNA polymerase III promoter and SRP9/14 binding sites, important for mediating transcription and interaction with retrotransposition machinery, respectively. This conservation of functional features implies that some of these are fairly recent insertions since they have not diverged significantly from their respective retrotranspositionally competent source elements. Of the polymorphic AluS elements evaluated in this report, 15% (7/48) have features consistent with TPRT-mediated insertion, thus suggesting that some AluS elements have been more active recently than previously thought, or that fixation of AluS insertion alleles remains incomplete. These data expand the potential significance of polymorphic AluS elements in contributing to structural variation in the human genome. Future discovery efforts focusing on polymorphic AluS elements are likely to identify more such polymorphisms, and approaches tailored to identify deletion alleles may be warranted.
Resilience of Adapting Networks: Results from a Stylized Infrastructure Model.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beyeler, Walter E.; Vugrin, Eric D.; Forden, Geoffrey Ethan

2015-01-01

Adaptation is believed to be a source of resilience in systems. It has been difficult to measure the contribution of adaptation to resilience, unlike other resilience mechanisms such as restoration and recovery. One difficulty comes from treating adaptation as a deus ex machina that is interjected after a disruption. This provides no basis for bounding possible adaptive responses. We can bracket the possible effects of adaptation when we recognize that it occurs continuously, and is in part responsible for the current system’s properties. In this way the dynamics of the system’s pre-disruption structure provides information about post-disruption adaptive reaction. Seenmore » as an ongoing process, adaptation has been argued to produce “robust-yet-fragile” systems. Such systems perform well under historical stresses but become committed to specific features of those stresses in a way that makes them vulnerable to system-level collapse when those features change. In effect adaptation lessens the cost of disruptions within a certain historical range, at the expense of increased cost from disruptions outside that range. Historical adaptive responses leave a signature in the structure of the system. Studies of ecological networks have suggested structural metrics that pick out systemic resilience in the underlying ecosystems. If these metrics are generally reliable indicators of resilience they provide another strategy for gaging adaptive resilience. To progress in understanding how the process of adaptation and the property of resilience interrelate in infrastructure systems, we pose some specific questions: Does adaptation confer resilience?; Does it confer resilience to novel shocks as well, or does it tune the system to fragility?; Can structural features predict resilience to novel shocks?; Are there policies or constraints on the adaptive process that improve resilience?.« less
Universal Spatial Correlation Functions for Describing and Reconstructing Soil Microstructure

PubMed Central

Skvortsova, Elena B.; Mallants, Dirk

2015-01-01

Structural features of porous materials such as soil define the majority of its physical properties, including water infiltration and redistribution, multi-phase flow (e.g. simultaneous water/air flow, or gas exchange between biologically active soil root zone and atmosphere) and solute transport. To characterize soil microstructure, conventional soil science uses such metrics as pore size and pore-size distributions and thin section-derived morphological indicators. However, these descriptors provide only limited amount of information about the complex arrangement of soil structure and have limited capability to reconstruct structural features or predict physical properties. We introduce three different spatial correlation functions as a comprehensive tool to characterize soil microstructure: 1) two-point probability functions, 2) linear functions, and 3) two-point cluster functions. This novel approach was tested on thin-sections (2.21×2.21 cm2) representing eight soils with different pore space configurations. The two-point probability and linear correlation functions were subsequently used as a part of simulated annealing optimization procedures to reconstruct soil structure. Comparison of original and reconstructed images was based on morphological characteristics, cluster correlation functions, total number of pores and pore-size distribution. Results showed excellent agreement for soils with isolated pores, but relatively poor correspondence for soils exhibiting dual-porosity features (i.e. superposition of pores and micro-cracks). Insufficient information content in the correlation function sets used for reconstruction may have contributed to the observed discrepancies. Improved reconstructions may be obtained by adding cluster and other correlation functions into reconstruction sets. Correlation functions and the associated stochastic reconstruction algorithms introduced here are universally applicable in soil science, such as for soil classification, pore-scale modelling of soil properties, soil degradation monitoring, and description of spatial dynamics of soil microbial activity. PMID:26010779
Universal spatial correlation functions for describing and reconstructing soil microstructure.

PubMed

Karsanina, Marina V; Gerke, Kirill M; Skvortsova, Elena B; Mallants, Dirk

2015-01-01

Structural features of porous materials such as soil define the majority of its physical properties, including water infiltration and redistribution, multi-phase flow (e.g. simultaneous water/air flow, or gas exchange between biologically active soil root zone and atmosphere) and solute transport. To characterize soil microstructure, conventional soil science uses such metrics as pore size and pore-size distributions and thin section-derived morphological indicators. However, these descriptors provide only limited amount of information about the complex arrangement of soil structure and have limited capability to reconstruct structural features or predict physical properties. We introduce three different spatial correlation functions as a comprehensive tool to characterize soil microstructure: 1) two-point probability functions, 2) linear functions, and 3) two-point cluster functions. This novel approach was tested on thin-sections (2.21×2.21 cm2) representing eight soils with different pore space configurations. The two-point probability and linear correlation functions were subsequently used as a part of simulated annealing optimization procedures to reconstruct soil structure. Comparison of original and reconstructed images was based on morphological characteristics, cluster correlation functions, total number of pores and pore-size distribution. Results showed excellent agreement for soils with isolated pores, but relatively poor correspondence for soils exhibiting dual-porosity features (i.e. superposition of pores and micro-cracks). Insufficient information content in the correlation function sets used for reconstruction may have contributed to the observed discrepancies. Improved reconstructions may be obtained by adding cluster and other correlation functions into reconstruction sets. Correlation functions and the associated stochastic reconstruction algorithms introduced here are universally applicable in soil science, such as for soil classification, pore-scale modelling of soil properties, soil degradation monitoring, and description of spatial dynamics of soil microbial activity.
Multi-channel MRI segmentation of eye structures and tumors using patient-specific features

PubMed Central

Ciller, Carlos; De Zanet, Sandro; Kamnitsas, Konstantinos; Maeder, Philippe; Glocker, Ben; Munier, Francis L.; Rueckert, Daniel; Thiran, Jean-Philippe

2017-01-01

Retinoblastoma and uveal melanoma are fast spreading eye tumors usually diagnosed by using 2D Fundus Image Photography (Fundus) and 2D Ultrasound (US). Diagnosis and treatment planning of such diseases often require additional complementary imaging to confirm the tumor extend via 3D Magnetic Resonance Imaging (MRI). In this context, having automatic segmentations to estimate the size and the distribution of the pathological tissue would be advantageous towards tumor characterization. Until now, the alternative has been the manual delineation of eye structures, a rather time consuming and error-prone task, to be conducted in multiple MRI sequences simultaneously. This situation, and the lack of tools for accurate eye MRI analysis, reduces the interest in MRI beyond the qualitative evaluation of the optic nerve invasion and the confirmation of recurrent malignancies below calcified tumors. In this manuscript, we propose a new framework for the automatic segmentation of eye structures and ocular tumors in multi-sequence MRI. Our key contribution is the introduction of a pathological eye model from which Eye Patient-Specific Features (EPSF) can be computed. These features combine intensity and shape information of pathological tissue while embedded in healthy structures of the eye. We assess our work on a dataset of pathological patient eyes by computing the Dice Similarity Coefficient (DSC) of the sclera, the cornea, the vitreous humor, the lens and the tumor. In addition, we quantitatively show the superior performance of our pathological eye model as compared to the segmentation obtained by using a healthy model (over 4% DSC) and demonstrate the relevance of our EPSF, which improve the final segmentation regardless of the classifier employed. PMID:28350816
Effective Moment Feature Vectors for Protein Domain Structures

PubMed Central

Shi, Jian-Yu; Yiu, Siu-Ming; Zhang, Yan-Ning; Chin, Francis Yuk-Lun

2013-01-01

Imaging processing techniques have been shown to be useful in studying protein domain structures. The idea is to represent the pairwise distances of any two residues of the structure in a 2D distance matrix (DM). Features and/or submatrices are extracted from this DM to represent a domain. Existing approaches, however, may involve a large number of features (100–400) or complicated mathematical operations. Finding fewer but more effective features is always desirable. In this paper, based on some key observations on DMs, we are able to decompose a DM image into four basic binary images, each representing the structural characteristics of a fundamental secondary structure element (SSE) or a motif in the domain. Using the concept of moments in image processing, we further derive 45 structural features based on the four binary images. Together with 4 features extracted from the basic images, we represent the structure of a domain using 49 features. We show that our feature vectors can represent domain structures effectively in terms of the following. (1) We show a higher accuracy for domain classification. (2) We show a clear and consistent distribution of domains using our proposed structural vector space. (3) We are able to cluster the domains according to our moment features and demonstrate a relationship between structural variation and functional diversity. PMID:24391828
Spatial Mechanisms within the Dorsal Visual Pathway Contribute to the Configural Processing of Faces.

PubMed

Zachariou, Valentinos; Nikas, Christine V; Safiullah, Zaid N; Gotts, Stephen J; Ungerleider, Leslie G

2017-08-01

Human face recognition is often attributed to configural processing; namely, processing the spatial relationships among the features of a face. If configural processing depends on fine-grained spatial information, do visuospatial mechanisms within the dorsal visual pathway contribute to this process? We explored this question in human adults using functional magnetic resonance imaging and transcranial magnetic stimulation (TMS) in a same-different face detection task. Within localized, spatial-processing regions of the posterior parietal cortex, configural face differences led to significantly stronger activation compared to featural face differences, and the magnitude of this activation correlated with behavioral performance. In addition, detection of configural relative to featural face differences led to significantly stronger functional connectivity between the right FFA and the spatial processing regions of the dorsal stream, whereas detection of featural relative to configural face differences led to stronger functional connectivity between the right FFA and left FFA. Critically, TMS centered on these parietal regions impaired performance on configural but not featural face difference detections. We conclude that spatial mechanisms within the dorsal visual pathway contribute to the configural processing of facial features and, more broadly, that the dorsal stream may contribute to the veridical perception of faces. Published by Oxford University Press 2016.
Change Detection in Uav Video Mosaics Combining a Feature Based Approach and Extended Image Differencing

NASA Astrophysics Data System (ADS)

Saur, Günter; Krüger, Wolfgang

2016-06-01

Change detection is an important task when using unmanned aerial vehicles (UAV) for video surveillance. We address changes of short time scale using observations in time distances of a few hours. Each observation (previous and current) is a short video sequence acquired by UAV in near-Nadir view. Relevant changes are, e.g., recently parked or moved vehicles. Examples for non-relevant changes are parallaxes caused by 3D structures of the scene, shadow and illumination changes, and compression or transmission artifacts. In this paper we present (1) a new feature based approach to change detection, (2) a combination with extended image differencing (Saur et al., 2014), and (3) the application to video sequences using temporal filtering. In the feature based approach, information about local image features, e.g., corners, is extracted in both images. The label "new object" is generated at image points, where features occur in the current image and no or weaker features are present in the previous image. The label "vanished object" corresponds to missing or weaker features in the current image and present features in the previous image. This leads to two "directed" change masks and differs from image differencing where only one "undirected" change mask is extracted which combines both label types to the single label "changed object". The combination of both algorithms is performed by merging the change masks of both approaches. A color mask showing the different contributions is used for visual inspection by a human image interpreter.
Contributions of Phenoxazone-Based Pigments to the Structure and Function of Nanostructured Granules in Squid Chromatophores.

PubMed

Williams, Thomas L; DiBona, Christopher W; Dinneen, Sean R; Labadie, Stephanie F Jones; Chu, Feixia; Deravi, Leila F

2016-04-19

Understanding the structure-function relationships of pigment-based nanostructures can provide insight into the molecular mechanisms behind biological signaling, camouflage, or communication experienced in many species. In squid Doryteuthis pealeii, combinations of phenoxazone-based pigments are identified as the source of visible color within the nanostructured granules that populate dermal chromatophore organs. In the absence of the pigments, granules experience a reduction in diameter with the loss of visible color, suggesting important structural and functional features. Energy gaps are estimated from electronic absorption spectra, revealing highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energies that are dependent upon the varying carboxylated states of the pigment. These results implicate a hierarchical mechanism for the bulk coloration in cephalopods originating from the molecular components confined within in the nanostructured granules of chromatophore organs.
Evolution of the arginase fold and functional diversity

PubMed Central

Dowling, Daniel P.; Costanzo, Luigi Di; Gennadios, Heather A.; Christianson, David W.

2009-01-01

The large number of protein structures deposited in the Protein Data Bank allows for the identification of novel structural superfamilies based on conservation of fold in addition to conservation of amino acid sequence. Since sequence diverges more rapidly than fold in protein evolution, proteins with little or no significant sequence identity are occasionally observed to adopt similar folds, thereby reflecting unanticipated evolutionary relationships. Here, we review the unique α/β fold first observed in the manganese metalloenzyme rat liver arginase, consisting of a parallel 8 stranded β-sheet surrounded by several helices, and its evolutionary relationship with the zinc-requiring and/or iron-requiring histone deacetylases and acetylpolyamine amidohydrolases. Structural comparisons reveal key features of the core α/β fold that contribute to the divergent metal ion specificity and stoichiometry required for the chemical and biological functions of these enzymes. PMID:18360740
The adaptation of polar fishes to climatic changes: Structure, function and phylogeny of haemoglobin.

PubMed

Verde, Cinzia; Giordano, Daniela; di Prisco, Guido

2008-01-01

In the Antarctic, fishes of dominant suborder Notothenioidei have evolved in a unique thermal scenario. Phylogenetically related taxa of the suborder live in a wide range of latitudes, in Antarctic, sub-Antarctic and temperate oceans. Consequently, they offer a remarkable opportunity to study the physiological and biochemical characters gained and, conversely, lost during their evolutionary history. The evolutionary perspective has also been pursued by comparative studies of some features of the heme protein devoted to O(2) transport in fish living in the other polar region, the Arctic. The two polar regions differ by age and isolation. Fish living in each habitat have undergone regional constraints and fit into different evolutionary histories. The aim of this contribution is to survey the current knowledge of molecular structure, functional features, phylogeny and adaptations of the haemoglobins of fish thriving in the Antarctic, sub-Antarctic and Arctic regions (with some excursions in the temperate latitudes), in search of insights into the convergent processes evolved in response to cooling. Current climate change may disturb adaptation, calling for strategies aimed at neutralising threats to biodiversity.
Structural features of Fab fragments of rheumatoid factor IgM-RF in solution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Volkov, V. V., E-mail: vvo@ns.crys.ras.ru; Lapuk, V. A.; Shtykova, E. V.

The structural features of the Fab fragments of monoclonal (Waldenstroem's disease) immunoglobulin M (IgM) and rheumatoid immunoglobulin M (IgM-RF) were studied by a complex of methods, including small-angle X-ray scattering (SAXS), electron spin resonance (ESR), and mass spectrometry (MS). The Fab-RF fragment was demonstrated to be much more flexible in the region of interdomain contacts, the molecular weights and the shapes of the Fab and Fab-RF macromolecules in solution being only slightly different. According to the ESR data, the rotational correlation time for a spin label introduced into the peptide sequence for Fab is twice as large as that formore » Fab-RF (21{+-}2 and 11{+-}1 ns, respectively), whereas the molecular weights of these fragments differ by only 0.5% (mass-spectrometric data), which correlates with the results of molecular-shape modeling by small-angle X-ray scattering. The conclusion about the higher flexibility of the Fab-RF fragment contributes to an understanding of the specificity of interactions between the rheumatoid factor and the antigens of the own organism.« less
Molecular Basis of Substrate Recognition and Degradation by Human Presequence Protease

PubMed Central

King, John V.; Liang, Wenguang G.; Scherpelz, Kathryn P.; Schilling, Alexander B.; Meredith, Stephen C.; Tang, Wei-Jen

2014-01-01

Summary Human Presequence Protease (hPreP) is an M16 metalloprotease localized in mitochondria. There, hPreP facilitates proteostasis by utilizing a ∼13,300Å3 catalytic chamber to degrade a diverse array of potentially toxic peptides, including mitochondrial presequences and amyloid-β (Aβ), the latter of which contributes to Alzheimer's disease pathogenesis. Here we report crystal structures for hPreP alone and in complex with Aβ, which show that hPreP uses size-exclusion and charge complementation for substrate recognition. These structures also reveal hPreP-specific features that permit a diverse array of peptides, with distinct distributions of charged and hydrophobic residues, to be specifically captured, cleaved, and their amyloidogenic features destroyed. SAXS analysis demonstrates that hPreP in solution exists in dynamic equilibrium between closed and open states, with the former being preferred. Furthermore, Aβ binding induces the closed state and hPreP dimerization. Together, these data reveal the molecular basis for flexible yet specific substrate recognition and degradation by hPreP. PMID:24931469
Temporal and spatial adaptation of transient responses to local features

PubMed Central

O'Carroll, David C.; Barnett, Paul D.; Nordström, Karin

2012-01-01

Interpreting visual motion within the natural environment is a challenging task, particularly considering that natural scenes vary enormously in brightness, contrast and spatial structure. The performance of current models for the detection of self-generated optic flow depends critically on these very parameters, but despite this, animals manage to successfully navigate within a broad range of scenes. Within global scenes local areas with more salient features are common. Recent work has highlighted the influence that local, salient features have on the encoding of optic flow, but it has been difficult to quantify how local transient responses affect responses to subsequent features and thus contribute to the global neural response. To investigate this in more detail we used experimenter-designed stimuli and recorded intracellularly from motion-sensitive neurons. We limited the stimulus to a small vertically elongated strip, to investigate local and global neural responses to pairs of local “doublet” features that were designed to interact with each other in the temporal and spatial domain. We show that the passage of a high-contrast doublet feature produces a complex transient response from local motion detectors consistent with predictions of a simple computational model. In the neuron, the passage of a high-contrast feature induces a local reduction in responses to subsequent low-contrast features. However, this neural contrast gain reduction appears to be recruited only when features stretch vertically (i.e., orthogonal to the direction of motion) across at least several aligned neighboring ommatidia. Horizontal displacement of the components of elongated features abolishes the local adaptation effect. It is thus likely that features in natural scenes with vertically aligned edges, such as tree trunks, recruit the greatest amount of response suppression. This property could emphasize the local responses to such features vs. those in nearby texture within the scene. PMID:23087617
The persuasion network is modulated by drug-use risk and predicts anti-drug message effectiveness.

PubMed

Huskey, Richard; Mangus, J Michael; Turner, Benjamin O; Weber, René

2017-12-01

While a persuasion network has been proposed, little is known about how network connections between brain regions contribute to attitude change. Two possible mechanisms have been advanced. One hypothesis predicts that attitude change results from increased connectivity between structures implicated in affective and executive processing in response to increases in argument strength. A second functional perspective suggests that highly arousing messages reduce connectivity between structures implicated in the encoding of sensory information, which disrupts message processing and thereby inhibits attitude change. However, persuasion is a multi-determined construct that results from both message features and audience characteristics. Therefore, persuasive messages should lead to specific functional connectivity patterns among a priori defined structures within the persuasion network. The present study exposed 28 subjects to anti-drug public service announcements where arousal, argument strength, and subject drug-use risk were systematically varied. Psychophysiological interaction analyses provide support for the affective-executive hypothesis but not for the encoding-disruption hypothesis. Secondary analyses show that video-level connectivity patterns among structures within the persuasion network predict audience responses in independent samples (one college-aged, one nationally representative). We propose that persuasion neuroscience research is best advanced by considering network-level effects while accounting for interactions between message features and target audience characteristics. © The Author (2017). Published by Oxford University Press.
Numerical simulation of colloidal self-assembly of super-hydrophobic arachnid cerotegument structures.

PubMed

Filippov, Alexander É; Wolff, Jonas O; Seiter, Michael; Gorb, Stanislav N

2017-10-07

Certain arachnids exhibit complex coatings of their exoskeleton, consisting of globular structures with complex surface features. This, so-called, cerotegument is formed by a multi-component colloidal secretion that self-assembles and cures on the body surface, and leads to high water repellency. Previous ultrastructural studies revealed the involvement of different glandular cells that contribute different components to the secretion mixture, but the overall process of self-assembly into the complex regular structures observed remained highly unclear. Here we study this process from a theoretical point of view, starting from the so-called Tammes-problem. We show that slight changes of simple parameters lead to a variety of morphologies that are highly similar to the ones observed in the species specific cerotegument structures of whip-spiders. These results are not only important for our understanding of the formation of globular hierarchical structures in nature, but also for the fabrication of novel surface coatings by colloidal lithography. Copyright © 2017 Elsevier Ltd. All rights reserved.
Can thematic roles leave traces of their places?

PubMed

Chang, Franklin; Bock, Kathryn; Goldberg, Adele E

2003-11-01

An important question in the study of language production is the nature of the semantic information that speakers use to create syntactic structures. A common answer to this question assumes that thematic roles help to mediate the mapping from messages to syntax. However, research using structural priming has suggested that the construction of syntactic frames may be insensitive to variations in thematic roles within messages (Cognition 35 (1990) 1; Psychological Review 99 (1992) 150). Because these studies involved structural alternations whose syntax covaries with the order of thematic roles, it is difficult to assess any independent contribution that role information may make to the positioning of phrases. In this study, we primed the order of the roles without changing the syntactic structure of the sentences produced, and found that the order of the roles was influenced by the priming manipulation. This implies that thematic roles or the features that differentiate them are active within the mapping between messages and sentence structures.
Hepatitis Delta Antigen Requires a Flexible Quasi-Double-Stranded RNA Structure To Bind and Condense Hepatitis Delta Virus RNA in a Ribonucleoprotein Complex

PubMed Central

Griffin, Brittany L.; Chasovskikh, Sergey; Dritschilo, Anatoly

2014-01-01

ABSTRACT The circular genome and antigenome RNAs of hepatitis delta virus (HDV) form characteristic unbranched, quasi-double-stranded RNA secondary structures in which short double-stranded helical segments are interspersed with internal loops and bulges. The ribonucleoprotein complexes (RNPs) formed by these RNAs with the virus-encoded protein hepatitis delta antigen (HDAg) perform essential roles in the viral life cycle, including viral replication and virion formation. Little is understood about the formation and structure of these complexes and how they function in these key processes. Here, the specific RNA features required for HDAg binding and the topology of the complexes formed were investigated. Selective 2′OH acylation analyzed by primer extension (SHAPE) applied to free and HDAg-bound HDV RNAs indicated that the characteristic secondary structure of the RNA is preserved when bound to HDAg. Notably, the analysis indicated that predicted unpaired positions in the RNA remained dynamic in the RNP. Analysis of the in vitro binding activity of RNAs in which internal loops and bulges were mutated and of synthetically designed RNAs demonstrated that the distinctive secondary structure, not the primary RNA sequence, is the major determinant of HDAg RNA binding specificity. Atomic force microscopy analysis of RNPs formed in vitro revealed complexes in which the HDV RNA is substantially condensed by bending or wrapping. Our results support a model in which the internal loops and bulges in HDV RNA contribute flexibility to the quasi-double-stranded structure that allows RNA bending and condensing by HDAg. IMPORTANCE RNA-protein complexes (RNPs) formed by the hepatitis delta virus RNAs and protein, HDAg, perform critical roles in virus replication. Neither the structures of these RNPs nor the RNA features required to form them have been characterized. HDV RNA is unusual in that it forms an unbranched quasi-double-stranded structure in which short base-paired segments are interspersed with internal loops and bulges. We analyzed the role of the HDV RNA sequence and secondary structure in the formation of a minimal RNP and visualized the structure of this RNP using atomic force microscopy. Our results indicate that HDAg does not recognize the primary sequence of the RNA; rather, the principle contribution of unpaired bases in HDV RNA to HDAg binding is to allow flexibility in the unbranched quasi-double-stranded RNA structure. Visualization of RNPs by atomic force microscopy indicated that the RNA is significantly bent or condensed in the complex. PMID:24741096
Molecular basis of unusually high neutralization resistance in tier 3 HIV-1 strain 253-11.

PubMed

Moyo, Thandeka; Ereño-Orbea, June; Jacob, Rajesh Abraham; Pavillet, Clara E; Kariuki, Samuel Mundia; Tangie, Emily N; Julien, Jean-Philippe; Dorfman, Jeffrey R

2018-04-04

Understanding the mechanisms used by HIV-1 to evade antibody neutralization may contribute to the design of a high-coverage vaccine. The tier 3 virus 253-11, is poorly neutralized by subtype-matched and subtype C sera, even when compared to other tier 3 viruses, and is also recognized poorly by V3/glycan targeting monoclonal antibodies. We found that sequence polymorphism in the V3 loop and N-linked glycosylation sites only minimally contribute to the high neutralization resistance of 253-11. Interestingly, the 253-11 membrane proximal external region (MPER) is rarely recognized by sera in the context of the wild-type virus, but is commonly recognized in the context of an HIV-2 chimeric virus, suggesting steric or kinetic hindrance of binding to MPER in the native Env. Mutations in the 253-11 MPER - which were previously reported to increase the lifetime of the pre-fusion Envelope (Env) conformation - affected the resistance of 253-11 to antibodies targeting various epitopes on HIV-1 Env, presumably destabilizing its otherwise stable, closed trimer structure. To gain insight into the structure of 253-11, we constructed and crystallized a recombinant 253-11 SOSIP trimer. The resulting structure revealed that the heptad repeat helices in gp41 are drawn in close proximity to the trimer axis and that gp120 protomers also showed a relatively compact disposition around the trimer axis. These observations give substantial insight into the molecular features of an envelope spike from a tier 3 virus and into possible mechanisms that may contribute to its unusually high neutralization resistance. IMPORTANCE HIV-1 isolates that are highly resistant to broadly neutralizing antibodies could limit the efficacy of an antibody-based vaccine. We studied 253-11, which is highly resistant to commonly-elicited neutralizing antibodies. To further understand its resistance, we made mutations that are known to delay fusion and thus increase the time the virus spends in the open conformation following CD4-binding. Interestingly, we found that these mutations affect the 253-11 Envelope (Env) spike before CD4 binding, presumably by destabilizing the trimer structure. To gain further information about the structure of the 253-11 Env trimer, we generated a recombinant 253-11 SOSIP trimer. The crystal structure of the SOSIP trimer revealed that the gp41 helices and the gp120 protomers were drawn in towards the center of the molecule compared to most solved HIV-1 Env structures. These observations provide insight into the distinct molecular features of a Tier 3 envelope spike. Copyright © 2018 American Society for Microbiology.

The interplay of hydrogen bonding and dispersion in phenol dimer and trimer: structures from broadband rotational spectroscopy.

PubMed

Seifert, Nathan A; Steber, Amanda L; Neill, Justin L; Pérez, Cristóbal; Zaleski, Daniel P; Pate, Brooks H; Lesarri, Alberto

2013-07-21

The structures of the phenol dimer and phenol trimer complexes in the gas phase have been determined using chirped-pulse Fourier transform microwave spectroscopy in the 2-8 GHz band. All fourteen (13)C and (18)O phenol dimer isotopologues were assigned in natural abundance. A full heavy atom experimental substitution structure was determined, and a least-squares fit ground state r0 structure was determined by proper constraint of the M06-2X/6-311++g(d,p) ab initio structure. The structure of phenol dimer features a water dimer-like hydrogen bond, as well as a cooperative contribution from inter-ring dispersion. Comparisons between the experimental structure and previously determined experimental structures, as well as ab initio structures from various levels of theory, are discussed. For phenol trimer, a C3 symmetric barrel-like structure is found, and an experimental substitution structure was determined via measurement of the six unique (13)C isotopologues. The least-squares fit rm((1)) structure reveals a similar interplay between hydrogen bonding and dispersion in the trimer, with water trimer-like hydrogen bonding and C-H···π interactions.
Structural and functional correlates for language efficiency in auditory word processing.

PubMed

Jung, JeYoung; Kim, Sunmi; Cho, Hyesuk; Nam, Kichun

2017-01-01

This study aims to provide convergent understanding of the neural basis of auditory word processing efficiency using a multimodal imaging. We investigated the structural and functional correlates of word processing efficiency in healthy individuals. We acquired two structural imaging (T1-weighted imaging and diffusion tensor imaging) and functional magnetic resonance imaging (fMRI) during auditory word processing (phonological and semantic tasks). Our results showed that better phonological performance was predicted by the greater thalamus activity. In contrary, better semantic performance was associated with the less activation in the left posterior middle temporal gyrus (pMTG), supporting the neural efficiency hypothesis that better task performance requires less brain activation. Furthermore, our network analysis revealed the semantic network including the left anterior temporal lobe (ATL), dorsolateral prefrontal cortex (DLPFC) and pMTG was correlated with the semantic efficiency. Especially, this network acted as a neural efficient manner during auditory word processing. Structurally, DLPFC and cingulum contributed to the word processing efficiency. Also, the parietal cortex showed a significate association with the word processing efficiency. Our results demonstrated that two features of word processing efficiency, phonology and semantics, can be supported in different brain regions and, importantly, the way serving it in each region was different according to the feature of word processing. Our findings suggest that word processing efficiency can be achieved by in collaboration of multiple brain regions involved in language and general cognitive function structurally and functionally.
Structural and functional correlates for language efficiency in auditory word processing

PubMed Central

Kim, Sunmi; Cho, Hyesuk; Nam, Kichun

2017-01-01

This study aims to provide convergent understanding of the neural basis of auditory word processing efficiency using a multimodal imaging. We investigated the structural and functional correlates of word processing efficiency in healthy individuals. We acquired two structural imaging (T1-weighted imaging and diffusion tensor imaging) and functional magnetic resonance imaging (fMRI) during auditory word processing (phonological and semantic tasks). Our results showed that better phonological performance was predicted by the greater thalamus activity. In contrary, better semantic performance was associated with the less activation in the left posterior middle temporal gyrus (pMTG), supporting the neural efficiency hypothesis that better task performance requires less brain activation. Furthermore, our network analysis revealed the semantic network including the left anterior temporal lobe (ATL), dorsolateral prefrontal cortex (DLPFC) and pMTG was correlated with the semantic efficiency. Especially, this network acted as a neural efficient manner during auditory word processing. Structurally, DLPFC and cingulum contributed to the word processing efficiency. Also, the parietal cortex showed a significate association with the word processing efficiency. Our results demonstrated that two features of word processing efficiency, phonology and semantics, can be supported in different brain regions and, importantly, the way serving it in each region was different according to the feature of word processing. Our findings suggest that word processing efficiency can be achieved by in collaboration of multiple brain regions involved in language and general cognitive function structurally and functionally. PMID:28892503
Geoscientific Mapping of Vesta by the Dawn Mission

NASA Technical Reports Server (NTRS)

Jaumann, R.; Pieters, C. M.; Neukum, G.; Mottola, S.; DeSanctis, M. C.; Russell, C. T.; Raymond, C. A.; McSween, H. Y.; Roatsch, T.; Nathues, A.;

2011-01-01

The geologic objectives of the Dawn Mission are to derive Vesta's shape, map the surface geology, understand the geological context and contribute to the determination of the asteroids' origin and evolution. Geomorphology and distribution of surface features will provide evidence for impact cratering, tectonic activity, volcanism, and regolith processes. Spectral measurements of the surface will provide evidence of the compositional characteristics of geological units. Age information, as derived from crater size-frequency distributions, provides the stratigraphic context for the structural and compositional mapping results into the stratigraphic context and thusrevealing the geologic history of Vesta.

Addressing Facts and Gaps in the Phenolics Chemistry of Winery By-Products.

PubMed

Machado, Nelson F L; Domínguez-Perles, Raúl

2017-02-14

Grape and wine phenolics display a noticeable structural diversity, encompassing distinct compounds ranging from simple molecules to oligomers, as well as polymers usually designated as tannins. Since these compounds contribute critically to the organoleptic properties of wines, their analysis and quantification are of primordial importance for winery industry operators. Besides, the occurrence of these compounds has been also extensively described in winery residues, which have been pointed as a valuable source of bioactive phytochemicals presenting potential for the development of new added value products that could fit the current market demands. Therefore, the cumulative knowledge generated during the last decades has allowed the identification of the most promising compounds displaying interesting biological functions, as well as the chemical features responsible for the observed bioactivities. In this regard, the present review explores the scope of the existing knowledge, concerning the compounds found in these winery by-products, as well as the chemical features presumably responsible for the biological functions already identified. Moreover, the present work will hopefully pave the way for further actions to develop new powerful applications to these materials, thus, contributing to more sustainable valorization procedures and the development of newly obtained compounds with enhanced biological properties.
The autonomy of biological individuals and artificial models.

PubMed

Moreno, Alvaro; Etxeberria, Arantza; Umerez, Jon

2008-02-01

This paper aims to offer an overview of the meaning of autonomy for biological individuals and artificial models rooted in a specific perspective that pays attention to the historical and structural aspects of its origins and evolution. Taking autopoiesis and the recursivity characteristic of its circular logic as a starting point, we depart from some of its consequences to claim that the theory of autonomy should also take into account historical and structural features. Autonomy should not be considered only in internal or constitutive terms, the largely neglected interactive aspects stemming from it should be equally addressed. Artificial models contribute to get a better understanding of the role of autonomy for life and the varieties of its organization and phenomenological diversity.
Investigation of lunar crustal structure and isostasy

NASA Technical Reports Server (NTRS)

Thurber, Clifford H.

1987-01-01

The lunar mascon basins have strongly free air gravity anomalies, generally exceeding 100 milligals at an elevation of 100 km. The source of the anomalies is a combination of mantle uplift beneath the impact basins and subsequent infilling by high-density mare basalts. The relative contribution of these two components is still somewhat uncertain, although it is generally accepted that the amount of mantle uplift greatly exceeds the thickness of the basalts. Extensive studies have been carried out of the crustal structure of mare basins, based on gravity data, and their tectonic evolution, based on compressive and extensional tectonic features. The present study endeavored to develop a unified, self-consistent model of the lunar crust and lithosphere incorporating both gravity and tectonic constraints.
Polarization dependent formation of femtosecond laser-induced periodic surface structures near stepped features

DOE Office of Scientific and Technical Information (OSTI.GOV)

Murphy, Ryan D.; Torralva, Ben; Adams, David P.

2014-06-09

Laser-induced periodic surface structures (LIPSS) are formed near 110 nm-tall Au microstructured edges on Si substrates after single-pulse femtosecond irradiation with a 150 fs pulse centered near a 780 nm wavelength. We investigate the contributions of Fresnel diffraction from step-edges and surface plasmon polariton (SPP) excitation to LIPSS formation on Au and Si surfaces. For certain laser polarization vector orientations, LIPSS formation is dominated by SPP excitation; however, when SPP excitation is minimized, Fresnel diffraction dominates. The LIPSS orientation and period distributions are shown to depend on which mechanism is activated. These results support previous observations of the laser polarization vectormore » influencing LIPSS formation on bulk surfaces.« less
Conservation of Pax gene expression in ectodermal placodes of the lamprey

NASA Technical Reports Server (NTRS)

McCauley, David W.; Bronner-Fraser, Marianne

2002-01-01

Ectodermal placodes contribute to the cranial ganglia and sense organs of the head and, together with neural crest cells, represent defining features of the vertebrate embryo. The identity of different placodes appears to be specified in part by the expression of different Pax genes, with Pax-3/7 class genes being expressed in the trigeminal placode of mice, chick, frogs and fish, and Pax-2/5/8 class genes expressed in the otic placode. Here, we present the cloning and expression pattern of lamprey Pax-7 and Pax-2, which mark the trigeminal and otic placodes, respectively, as well as other structures characteristic of vertebrate Pax genes. These results suggest conservation of Pax genes and placodal structures in basal and derived vertebrates.
Feature-to-Feature Inference Under Conditions of Cue Restriction and Dimensional Correlation.

PubMed

Lancaster, Matthew E; Homa, Donald

2017-01-01

The present study explored feature-to-feature and label-to-feature inference in a category task for different category structures. In the correlated condition, each of the 4 dimensions comprising the category was positively correlated to each other and to the category label. In the uncorrelated condition, no correlation existed between the 4 dimensions comprising the category, although the dimension to category label correlation matched that of the correlated condition. After learning, participants made inference judgments of a missing feature, given 1, 2, or 3 feature cues; on half the trials, the category label was also included as a cue. The results showed superior inference of features following training on the correlated structure, with accurate inference when only a single feature was presented. In contrast, a single-feature cue resulted in chance levels of inference for the uncorrelated structure. Feature inference systematically improved with number of cues after training on the correlated structure. Surprisingly, a similar outcome was obtained for the uncorrelated structure, an outcome that must have reflected mediation via the category label. A descriptive model is briefly introduced to explain the results, with a suggestion that this paradigm might be profitably extended to hierarchical structures where the levels of feature-to-feature inference might vary with the depth of the hierarchy.
Novel chromatin texture features for the classification of pap smears

NASA Astrophysics Data System (ADS)

Bejnordi, Babak E.; Moshavegh, Ramin; Sujathan, K.; Malm, Patrik; Bengtsson, Ewert; Mehnert, Andrew

2013-03-01

This paper presents a set of novel structural texture features for quantifying nuclear chromatin patterns in cells on a conventional Pap smear. The features are derived from an initial segmentation of the chromatin into bloblike texture primitives. The results of a comprehensive feature selection experiment, including the set of proposed structural texture features and a range of different cytology features drawn from the literature, show that two of the four top ranking features are structural texture features. They also show that a combination of structural and conventional features yields a classification performance of 0.954±0.019 (AUC±SE) for the discrimination of normal (NILM) and abnormal (LSIL and HSIL) slides. The results of a second classification experiment, using only normal-appearing cells from both normal and abnormal slides, demonstrates that a single structural texture feature measuring chromatin margination yields a classification performance of 0.815±0.019. Overall the results demonstrate the efficacy of the proposed structural approach and that it is possible to detect malignancy associated changes (MACs) in Papanicoloau stain.
PDB2CD: a web-based application for the generation of circular dichroism spectra from protein atomic coordinates.

PubMed

Mavridis, Lazaros; Janes, Robert W

2017-01-01

Circular dichroism (CD) spectroscopy is extensively utilized for determining the percentages of secondary structure content present in proteins. However, although a large contributor, secondary structure is not the only factor that influences the shape and magnitude of the CD spectrum produced. Other structural features can make contributions so an entire protein structural conformation can give rise to a CD spectrum. There is a need for an application capable of generating protein CD spectra from atomic coordinates. However, no empirically derived method to do this currently exists. PDB2CD has been created as an empirical-based approach to the generation of protein CD spectra from atomic coordinates. The method utilizes a combination of structural features within the conformation of a protein; not only its percentage secondary structure content, but also the juxtaposition of these structural components relative to one another, and the overall structure similarity of the query protein to proteins in our dataset, the SP175 dataset, the 'gold standard' set obtained from the Protein Circular Dichroism Data Bank (PCDDB). A significant number of the CD spectra associated with the 71 proteins in this dataset have been produced with excellent accuracy using a leave-one-out cross-validation process. The method also creates spectra in good agreement with those of a test set of 14 proteins from the PCDDB. The PDB2CD package provides a web-based, user friendly approach to enable researchers to produce CD spectra from protein atomic coordinates. http://pdb2cd.cryst.bbk.ac.uk CONTACT: r.w.janes@qmul.ac.ukSupplementary information: Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press.
Free-Form Region Description with Second-Order Pooling.

PubMed

Carreira, João; Caseiro, Rui; Batista, Jorge; Sminchisescu, Cristian

2015-06-01

Semantic segmentation and object detection are nowadays dominated by methods operating on regions obtained as a result of a bottom-up grouping process (segmentation) but use feature extractors developed for recognition on fixed-form (e.g. rectangular) patches, with full images as a special case. This is most likely suboptimal. In this paper we focus on feature extraction and description over free-form regions and study the relationship with their fixed-form counterparts. Our main contributions are novel pooling techniques that capture the second-order statistics of local descriptors inside such free-form regions. We introduce second-order generalizations of average and max-pooling that together with appropriate non-linearities, derived from the mathematical structure of their embedding space, lead to state-of-the-art recognition performance in semantic segmentation experiments without any type of local feature coding. In contrast, we show that codebook-based local feature coding is more important when feature extraction is constrained to operate over regions that include both foreground and large portions of the background, as typical in image classification settings, whereas for high-accuracy localization setups, second-order pooling over free-form regions produces results superior to those of the winning systems in the contemporary semantic segmentation challenges, with models that are much faster in both training and testing.
What is a 'good' job? Modelling job quality for blue collar workers.

PubMed

Jones, Wendy; Haslam, Roger; Haslam, Cheryl

2017-01-01

This paper proposes a model of job quality, developed from interviews with blue collar workers: bus drivers, manufacturing operatives and cleaners (n = 80). The model distinguishes between core features, important for almost all workers, and 'job fit' features, important to some but not others, or where individuals might have different preferences. Core job features found important for almost all interviewees included job security, personal safety and having enough pay to meet their needs. 'Job fit' features included autonomy and the opportunity to form close relationships. These showed more variation between participants; priorities were influenced by family commitments, stage of life and personal preference. The resulting theoretical perspective indicates the features necessary for a job to be considered 'good' by the person doing it, whilst not adversely affecting their health. The model should have utility as a basis for measuring and improving job quality and the laudable goal of creating 'good jobs'. Practitioner Summary: Good work can contribute positively to health and well-being, but there is a lack of agreement regarding the concept of a 'good' job. A model of job quality has been constructed based on semi-structured worker interviews (n = 80). The model emphasises the need to take into account variation between individuals in their preferred work characteristics.
The newly expanded KSC Visitors Complex features a new ticket plaza, information center, exhibits an

NASA Technical Reports Server (NTRS)

1999-01-01

At the grand opening of the newly expanded KSC Visitor Complex, Center Director Roy Bridges presents Deep Space Nine star Avery Brooks with a plaque, NASA jacket and hat. Brooks narrates the new film Quest for Life at the Visitor Center. Brooks was recognized for his contribution to advancing the public's understanding of NASA and the search for life elsewhere in the universe. The Complex now includes an International Space Station-themed ticket plaza, featuring a structure of overhanging solar panels and astronauts performing assembly tasks, a new foyer, films, and exhibits. The KSC Visitor Complex was inaugurated three decades ago and is now one of the top five tourist attractions in Florida. It is located on S.R. 407, east of I-95, within the Merritt Island National Wildlife Refuge.
The newly expanded KSC Visitors Complex features a new ticket plaza, information center, exhibits an

NASA Technical Reports Server (NTRS)

1999-01-01

At the grand opening of the newly expanded KSC Visitor Complex, Center Director Roy Bridges presents Deep Space Nine star Avery Brooks with a plaque, recognizing his contribution to advancing the public's understanding of NASA and the search for life elsewhere in the universe. Brooks narrates the new film Quest for Life at the Visitor Center. The $ 13 million addition to the Visitor Complex now includes an International Space Station- themed ticket plaza, featuring a structure of overhanging solar panels and astronauts performing assembly tasks, a new information center, films, and exhibits. The KSC Visitor Complex was inaugurated three decades ago and is now one of the top five tourist attractions in Florida. It is located on S.R. 407, east of I-95, within the Merritt Island National Wildlife Refuge.
S2p core level spectroscopy of short chain oligothiophenes

NASA Astrophysics Data System (ADS)

Baseggio, O.; Toffoli, D.; Stener, M.; Fronzoni, G.; de Simone, M.; Grazioli, C.; Coreno, M.; Guarnaccio, A.; Santagata, A.; D'Auria, M.

2017-12-01

The Near-Edge X-ray-Absorption Fine-Structure (NEXAFS) and X-ray Photoemission Spectroscopy (XPS) of short-chain oligothiophenes (thiophene, 2,2'-bithiophene, and 2,2':5',2″-terthiophene) in the gas phase have been measured in the sulfur L2,3-edge region. The assignment of the spectral features is based on the relativistic two-component zeroth-order regular approximation time dependent density functional theory approach. The calculations allow us to estimate both the contribution of the spin-orbit splitting and of the molecular-field splitting to the sulfur binding energies and give results in good agreement with the experimental measurements. The deconvolution of the calculated S2p NEXAFS spectra into the two manifolds of excited states converging to the LIII and LII edges facilitates the attribution of the spectral structures. The main S2p NEXAFS features are preserved along the series both as concerns the energy positions and the nature of the transitions. This behaviour suggests that the electronic and geometrical environment of the sulfur atom in the three oligomers is relatively unaffected by the increasing chain length. This trend is also observed in the XPS spectra. The relatively simple structure of S2p NEXAFS spectra along the series reflects the localized nature of the virtual states involved in the core excitation process.
The immunity-related GTPase Irga6 dimerizes in a parallel head-to-head fashion.

PubMed

Schulte, Kathrin; Pawlowski, Nikolaus; Faelber, Katja; Fröhlich, Chris; Howard, Jonathan; Daumke, Oliver

2016-03-02

The immunity-related GTPases (IRGs) constitute a powerful cell-autonomous resistance system against several intracellular pathogens. Irga6 is a dynamin-like protein that oligomerizes at the parasitophorous vacuolar membrane (PVM) of Toxoplasma gondii leading to its vesiculation. Based on a previous biochemical analysis, it has been proposed that the GTPase domains of Irga6 dimerize in an antiparallel fashion during oligomerization. We determined the crystal structure of an oligomerization-impaired Irga6 mutant bound to a non-hydrolyzable GTP analog. Contrary to the previous model, the structure shows that the GTPase domains dimerize in a parallel fashion. The nucleotides in the center of the interface participate in dimerization by forming symmetric contacts with each other and with the switch I region of the opposing Irga6 molecule. The latter contact appears to activate GTP hydrolysis by stabilizing the position of the catalytic glutamate 106 in switch I close to the active site. Further dimerization contacts involve switch II, the G4 helix and the trans stabilizing loop. The Irga6 structure features a parallel GTPase domain dimer, which appears to be a unifying feature of all dynamin and septin superfamily members. This study contributes important insights into the assembly and catalytic mechanisms of IRG proteins as prerequisite to understand their anti-microbial action.
Petrography of impact glasses and melt breccias from the El'gygytgyn impact structure, Russia

NASA Astrophysics Data System (ADS)

Pittarello, Lidia; Koeberl, Christian

2013-07-01

The El'gygytgyn impact structure, 18 km in diameter and 3.6 Ma old, in Arctic Siberia, Russia, is the only impact structure on Earth mostly excavated in acidic volcanic rocks. The Late Cretaceous volcanic target includes lavas, tuffs, and ignimbrites of rhyolitic, dacitic, and andesitic composition, and local occurrence of basalt. Although the ejecta blanket around the crater is nearly completely eroded, bomb-shaped impact glasses, redeposited after the impact event, occur in lacustrine terraces within the crater. Here we present detailed petrographic descriptions of newly collected impact glass-bearing samples. The observed features contribute to constrain the formation of the melt and its cooling history within the framework of the impact process. The collected samples can be grouped into two types, characterized by specific features: (1) "pure" glasses, containing very few clasts or new crystals and which were likely formed during the early stages of cratering and (2) a second type, which represents composite samples with impact melt breccia lenses embedded in silicate glass. These mixed samples probably resulted from inclusion of unmelted impact debris during ejection and deposition. After deposition the glassy portions continued to deform, whereas the impact melt breccia inclusions that probably had already cooled down behaved as rigid bodies in the flow.
Figure-Ground Segmentation Using Factor Graphs

PubMed Central

Shen, Huiying; Coughlan, James; Ivanchenko, Volodymyr

2009-01-01

Foreground-background segmentation has recently been applied [26,12] to the detection and segmentation of specific objects or structures of interest from the background as an efficient alternative to techniques such as deformable templates [27]. We introduce a graphical model (i.e. Markov random field)-based formulation of structure-specific figure-ground segmentation based on simple geometric features extracted from an image, such as local configurations of linear features, that are characteristic of the desired figure structure. Our formulation is novel in that it is based on factor graphs, which are graphical models that encode interactions among arbitrary numbers of random variables. The ability of factor graphs to express interactions higher than pairwise order (the highest order encountered in most graphical models used in computer vision) is useful for modeling a variety of pattern recognition problems. In particular, we show how this property makes factor graphs a natural framework for performing grouping and segmentation, and demonstrate that the factor graph framework emerges naturally from a simple maximum entropy model of figure-ground segmentation. We cast our approach in a learning framework, in which the contributions of multiple grouping cues are learned from training data, and apply our framework to the problem of finding printed text in natural scenes. Experimental results are described, including a performance analysis that demonstrates the feasibility of the approach. PMID:20160994

Reply to David Kemmerer's "a critique of Mark D. Allen's 'the preservation of verb subcategory knowledge in a spoken language comprehension deficit'".

PubMed

Allen, Mark D; Owens, Tyler E

2008-07-01

Allen [Allen, M. D. (2005). The preservation of verb subcategory knowledge in a spoken language comprehension deficit. Brain and Language, 95, 255-264] presents evidence from a single patient, WBN, to motivate a theory of lexical processing and representation in which syntactic information may be encoded and retrieved independently of semantic information. In his critique, Kemmerer argues that because Allen depended entirely on preposition-based verb subcategory violations to test WBN's knowledge of correct argument structure, his results, at best, address a "strawman" theory. This argument rests on the assumption that preposition subcategory options are superficial syntactic phenomena which are not represented by argument structure proper. We demonstrate that preposition subcategory is in fact treated as semantically determined argument structure in the theories that Allen evaluated, and thus far from irrelevant. In further discussion of grammatically relevant versus irrelevant semantic features, Kemmerer offers a review of his own studies. However, due to an important design shortcoming in these experiments, we remain unconvinced. Reemphasizing the fact the Allen (2005) never claimed to rule out all semantic contributions to syntax, we propose an improvement in Kemmerer's approach that might provide more satisfactory evidence on the distinction between the kinds of relevant versus irrelevant features his studies have addressed.
Effects of isopropanol on collagen fibrils in new parchment

PubMed Central

2012-01-01

Background Isopropanol is widely used by conservators to relax the creases and folds of parchment artefacts. At present, little is known of the possible side effects of the chemical on parchments main structural component- collagen. This study uses X-ray Diffraction to investigate the effects of a range of isopropanol concentrations on the dimensions of the nanostructure of the collagen component of new parchment. Results It is found in this study that the packing features of the collagen molecules within the collagen fibril are altered by exposure to isopropanol. The results suggest that this chemical treatment can induce a loss of structural water from the collagen within parchment and thus a rearrangement of intermolecular bonding. This study also finds that the effects of isopropanol treatment are permanent to parchment artefacts and cannot be reversed with rehydration using deionised water. Conclusions This study has shown that isopropanol induces permanent changes to the packing features of collagen within parchment artefacts and has provided scientific evidence that its use to remove creases and folds on parchment artefacts will cause structural change that may contribute to long-term deterioration of parchment artefacts. This work provides valuable information that informs conservation practitioners regarding the use of isopropanol on parchment artefacts. PMID:22462769
Quantitative analysis of breast cancer diagnosis using a probabilistic modelling approach.

PubMed

Liu, Shuo; Zeng, Jinshu; Gong, Huizhou; Yang, Hongqin; Zhai, Jia; Cao, Yi; Liu, Junxiu; Luo, Yuling; Li, Yuhua; Maguire, Liam; Ding, Xuemei

2018-01-01

Breast cancer is the most prevalent cancer in women in most countries of the world. Many computer-aided diagnostic methods have been proposed, but there are few studies on quantitative discovery of probabilistic dependencies among breast cancer data features and identification of the contribution of each feature to breast cancer diagnosis. This study aims to fill this void by utilizing a Bayesian network (BN) modelling approach. A K2 learning algorithm and statistical computation methods are used to construct BN structure and assess the obtained BN model. The data used in this study were collected from a clinical ultrasound dataset derived from a Chinese local hospital and a fine-needle aspiration cytology (FNAC) dataset from UCI machine learning repository. Our study suggested that, in terms of ultrasound data, cell shape is the most significant feature for breast cancer diagnosis, and the resistance index presents a strong probabilistic dependency on blood signals. With respect to FNAC data, bare nuclei are the most important discriminating feature of malignant and benign breast tumours, and uniformity of both cell size and cell shape are tightly interdependent. The BN modelling approach can support clinicians in making diagnostic decisions based on the significant features identified by the model, especially when some other features are missing for specific patients. The approach is also applicable to other healthcare data analytics and data modelling for disease diagnosis. Copyright © 2017 Elsevier Ltd. All rights reserved.
A novel missense-mutation-related feature extraction scheme for 'driver' mutation identification.

PubMed

Tan, Hua; Bao, Jiguang; Zhou, Xiaobo

2012-11-15

It becomes widely accepted that human cancer is a disease involving dynamic changes in the genome and that the missense mutations constitute the bulk of human genetic variations. A multitude of computational algorithms, especially the machine learning-based ones, has consequently been proposed to distinguish missense changes that contribute to the cancer progression ('driver' mutation) from those that do not ('passenger' mutation). However, the existing methods have multifaceted shortcomings, in the sense that they either adopt incomplete feature space or depend on protein structural databases which are usually far from integrated. In this article, we investigated multiple aspects of a missense mutation and identified a novel feature space that well distinguishes cancer-associated driver mutations from passenger ones. An index (DX score) was proposed to evaluate the discriminating capability of each feature, and a subset of these features which ranks top was selected to build the SVM classifier. Cross-validation showed that the classifier trained on our selected features significantly outperforms the existing ones both in precision and robustness. We applied our method to several datasets of missense mutations culled from published database and literature and obtained more reasonable results than previous studies. The software is available online at http://www.methodisthealth.com/software and https://sites.google.com/site/drivermutationidentification/. xzhou@tmhs.org. Supplementary data are available at Bioinformatics online.
Proteome-wide Prediction of Self-interacting Proteins Based on Multiple Properties*

PubMed Central

Liu, Zhongyang; Guo, Feifei; Zhang, Jiyang; Wang, Jian; Lu, Liang; Li, Dong; He, Fuchu

2013-01-01

Self-interacting proteins, whose two or more copies can interact with each other, play important roles in cellular functions and the evolution of protein interaction networks (PINs). Knowing whether a protein can self-interact can contribute to and sometimes is crucial for the elucidation of its functions. Previous related research has mainly focused on the structures and functions of specific self-interacting proteins, whereas knowledge on their overall properties is limited. Meanwhile, the two current most common high throughput protein interaction assays have limited ability to detect self-interactions because of biological artifacts and design limitations, whereas the bioinformatic prediction method of self-interacting proteins is lacking. This study aims to systematically study and predict self-interacting proteins from an overall perspective. We find that compared with other proteins the self-interacting proteins in the structural aspect contain more domains; in the evolutionary aspect they tend to be conserved and ancient; in the functional aspect they are significantly enriched with enzyme genes, housekeeping genes, and drug targets, and in the topological aspect tend to occupy important positions in PINs. Furthermore, based on these features, after feature selection, we use logistic regression to integrate six representative features, including Gene Ontology term, domain, paralogous interactor, enzyme, model organism self-interacting protein, and betweenness centrality in the PIN, to develop a proteome-wide prediction model of self-interacting proteins. Using 5-fold cross-validation and an independent test, this model shows good performance. Finally, the prediction model is developed into a user-friendly web service SLIPPER (SeLf-Interacting Protein PrEdictoR). Users may submit a list of proteins, and then SLIPPER will return the probability_scores measuring their possibility to be self-interacting proteins and various related annotation information. This work helps us understand the role self-interacting proteins play in cellular functions from an overall perspective, and the constructed prediction model may contribute to the high throughput finding of self-interacting proteins and provide clues for elucidating their functions. PMID:23422585
Cassini Radio Occultations of Saturn's Rings: Scattered Signal and Particle Sizes

NASA Astrophysics Data System (ADS)

Thomson, F.; Wong, K.; Marouf, E.; French, R.; Rappaport, N.; McGhee, C.; Anabtawi, A.; Asmar, S.; Barbinis, E.; Fleischman, D.; Goltz, G.; Johnston, D.; Rochblatt, D.

2005-08-01

Eight Cassini radio occultations of Saturn's rings were conducted from May 3 to September 5, 2005. During any given occultation, Cassini transmits Ka-, X-, and S-band sinusoidal signals (0.94, 3.6, and 13 cm-wavelength) through the rings. Spectral analysis of the perturbed signals received at stations of the Deep Space Network (DSN) reveals two distinct signal components. The first is the direct signal, a narrowband component representing the incident sinusoid emerging from the rings reduced in amplitude and changed in phase. The second is the scattered signal, a broadband component, representing near-forward scattering by ring particles. After reconstruction to remove diffraction effects, time history of the direct signal yields profiles of ring structure at resolution approaching ˜50 m. Of primary concern here is the broadband component. For the first time ever, clearly detectable scattered signals were observed at all three (Ka/X/S) bands. A single X/S radio occultation by Voyager 1 in 1980 detected scattered signal at X-band only, primarily because of the small ring opening angle B=5.9o at the time, compared with 19.1 ≤ B ≤ 23.6o for Cassini. Time histories of the observed spectra (spectrograms) and their dependence on wavelength provide important information about physical ring properties, including abundance of meter-size particles, particle crowding, clustering, spatial anisotropy, vertical ring profile and thickness. Cassini occultation orbits were optimized to map scattering by individual ring features into nearly non-overlapping spectral bands, allowing unambiguous identification of the contribution of ring features to the computed spectrograms. We present Ka/X/S spectrograms over the full extent of the ring system and relate their behavior to observed ring structure. The spectrograms imply presence of meters-size particles throughout the ring system. Preliminary results regarding the particle size distribution and vertical ring profile of selected ring features are presented. Contributions of personnel of the DSN are gratefully acknowledged.
The mechanics of the primary cilium: an intricate structure with complex function.

PubMed

Hoey, David A; Downs, Matthew E; Jacobs, Christopher R

2012-01-03

The primary cilium is a non-motile singular cellular structure that extends from the surface of nearly every cell in the body. The cilium has been shown to play numerous roles in maintaining tissue homeostasis, through regulating signaling pathways and sensing both biophysical and biochemical changes in the extracellular environment. The structural performance of the cilium is paramount to its function as defective cilia have been linked to numerous pathologies. In particular, the cilium has demonstrated a mechanosensory role in tissues such as the kidney, liver, endothelium and bone, where cilium deflection under mechanical loading triggers a cellular response. Understanding of how cilium structure and subsequent mechanical behavior contributes to the roles that cilium plays in regulating cellular behavior is a compelling question, yet is a relatively untouched research area. Recent advances in biophysical measurements have demonstrated the cilium to be a structurally intricate organelle containing an array of load bearing proteins. Furthermore advances in modeling of this organelle have revealed the importance of these proteins at regulating the cilium's mechanosensitivity. Remarkably, the cilium is capable of adapting its mechanical state, altering its length and possibly it's bending resistance, to regulate its mechanosensitivity demonstrating the importance of cilium mechanics in cellular responses. In this review, we introduce the cilium as a mechanosensor; discuss the advances in the mechanical modeling of cilia; explore the structural features of the cilium, which contribute to its mechanics and finish with possible mechanisms in which alteration in structure may affect ciliary mechanics, consequently affecting ciliary based mechanosensing. Copyright © 2011 Elsevier Ltd. All rights reserved.
Distributed rewiring model for complex networking: The effect of local rewiring rules on final structural properties.

PubMed

López Chavira, Magali Alexander; Marcelín-Jiménez, Ricardo

2017-01-01

The study of complex networks has become an important subject over the last decades. It has been shown that these structures have special features, such as their diameter, or their average path length, which in turn are the explanation of some functional properties in a system such as its fault tolerance, its fragility before attacks, or the ability to support routing procedures. In the present work, we study some of the forces that help a network to evolve to the point where structural properties are settled. Although our work is mainly focused on the possibility of applying our ideas to Information and Communication Technologies systems, we consider that our results may contribute to understanding different scenarios where complex networks have become an important modeling tool. Using a discrete event simulator, we get each node to discover the shortcuts that may connect it with regions away from its local environment. Based on this partial knowledge, each node can rewire some of its links, which allows modifying the topology of the entire underlying graph to achieve new structural properties. We proposed a distributed rewiring model that creates networks with features similar to those found in complex networks. Although each node acts in a distributed way and seeking to reduce only the trajectories of its packets, we observed a decrease of diameter and an increase in clustering coefficient in the global structure compared to the initial graph. Furthermore, we can find different final structures depending on slight changes in the local rewiring rules.
The thermodynamics of bipolarity: a bifurcation model of bipolar illness and bipolar character and its psychotherapeutic applications.

PubMed

Sabelli, H C; Carlson-Sabelli, L; Javaid, J I

1990-11-01

Two models dominate current formulations of bipolar illness: the homeostatic model implicit in Freud's psychodynamics and most neuroamine deficit/excess theories; and the oscillatory model of exaggerated biological rhythms. The homeostatic model is based on the closed systems approach of classic thermodynamics, while the oscillatory model requires the open systems approach of modern thermodynamics. Here we present a thermodynamic model of bipolarity that includes both homeostatic and oscillatory features and adds the most important feature of open systems thermodynamics: the creation of novel structures in bifurcation processes. According to the proposed model, bipolarity is the result of exaggerated biological energy that augments homeostatic, oscillatory and creative psychological processes. Only low-energy closed systems tend to rest ("point attractor") and entropic disorder. Open processes containing and exchanging energy fluctuate between opposite states ("periodic attractors"); they are characteristic of most physiological rhythms and are exaggerated in bipolar subjects. At higher energies, their strong fluctuations destroy pre-existing patterns and structures, produce turbulence ("chaotic attractors"), which sudden switches between opposite states, and create new and more complex structures. Likewise, high-energy bipolars develop high spontaneity, great fluctuations between opposite moods, internal and interpersonal chaos, and enhanced creativity (personal, artistic, professional) as well as psychopathology (personality deviations, psychotic delusions). Offered here is a theoretical explanation of the dual--creative and destructive--nature of bipolarity in terms of the new enantiodromic concept of entropy generalized by process theory. Clinically, this article offers an integrative model of bipolarity that accounts for many clinical features and contributes to a definition of the bipolar personality.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Arévalo, P.; Churazov, E.; Zhuravleva, I.

X-ray images of galaxy clusters and gas-rich elliptical galaxies show a wealth of small-scale features that reflect fluctuations in density and/or temperature of the intracluster medium. In this paper we study these fluctuations in M87/Virgo to establish whether sound waves/shocks, bubbles, or uplifted cold gas dominate the structure. We exploit the strong dependence of the emissivity on density and temperature in different energy bands to distinguish between these processes. Using simulations we demonstrate that our analysis recovers the leading type of fluctuation even in the presence of projection effects and temperature gradients. We confirm the isobaric nature of cool filamentsmore » of gas entrained by buoyantly rising bubbles, extending to 7′ to the east and southwest, and the adiabatic nature of the weak shocks at 40″ and 3′ from the center. For features of ∼5–10 kpc, we show that the central 4′ × 4′ region is dominated by cool structures in pressure equilibrium with the ambient hotter gas while up to 30% of the variance in this region can be ascribed to adiabatic fluctuations. The remaining part of the central 14′ × 14′ region, excluding the arms and shocks described above, is dominated by apparently isothermal fluctuations (bubbles) with a possible admixture (at the level of ∼30%) of adiabatic (sound waves) and by isobaric structures. Larger features, of about 30 kpc, show a stronger contribution from isobaric fluctuations. The results broadly agree with a model based on feedback from an active galactic nucleus mediated by bubbles of relativistic plasma.« less
Automatic Synthesis of Panoramic Radiographs from Dental Cone Beam Computed Tomography Data.

PubMed

Luo, Ting; Shi, Changrong; Zhao, Xing; Zhao, Yunsong; Xu, Jinqiu

2016-01-01

In this paper, we propose an automatic method of synthesizing panoramic radiographs from dental cone beam computed tomography (CBCT) data for directly observing the whole dentition without the superimposition of other structures. This method consists of three major steps. First, the dental arch curve is generated from the maximum intensity projection (MIP) of 3D CBCT data. Then, based on this curve, the long axial curves of the upper and lower teeth are extracted to create a 3D panoramic curved surface describing the whole dentition. Finally, the panoramic radiograph is synthesized by developing this 3D surface. Both open-bite shaped and closed-bite shaped dental CBCT datasets were applied in this study, and the resulting images were analyzed to evaluate the effectiveness of this method. With the proposed method, a single-slice panoramic radiograph can clearly and completely show the whole dentition without the blur and superimposition of other dental structures. Moreover, thickened panoramic radiographs can also be synthesized with increased slice thickness to show more features, such as the mandibular nerve canal. One feature of the proposed method is that it is automatically performed without human intervention. Another feature of the proposed method is that it requires thinner panoramic radiographs to show the whole dentition than those produced by other existing methods, which contributes to the clarity of the anatomical structures, including the enamel, dentine and pulp. In addition, this method can rapidly process common dental CBCT data. The speed and image quality of this method make it an attractive option for observing the whole dentition in a clinical setting.
Spermatozoa scattering by a microchannel feature: an elastohydrodynamic model

PubMed Central

Montenegro-Johnson, T. D.; Gadêlha, H.; Smith, D. J.

2015-01-01

Sperm traverse their microenvironment through viscous fluid by propagating flagellar waves; the waveform emerges as a consequence of elastic structure, internal active moments and low Reynolds number fluid dynamics. Engineered microchannels have recently been proposed as a method of sorting and manipulating motile cells; the interaction of cells with these artificial environments therefore warrants investigation. A numerical method is presented for large-amplitude elastohydrodynamic interaction of active swimmers with domain features. This method is employed to examine hydrodynamic scattering by a model microchannel backstep feature. Scattering is shown to depend on backstep height and the relative strength of viscous and elastic forces in the flagellum. In a ‘high viscosity’ parameter regime corresponding to human sperm in cervical mucus analogue, this hydrodynamic contribution to scattering is comparable in magnitude to recent data on contact effects, being of the order of 5°–10°. Scattering can be positive or negative depending on the relative strength of viscous and elastic effects, emphasizing the importance of viscosity on the interaction of sperm with their microenvironment. The modulation of scattering angle by viscosity is associated with variations in flagellar asymmetry induced by the elastohydrodynamic interaction with the boundary feature. PMID:26064617
Why 8-Year-Olds Cannot Tell the Difference between Steve Martin and Paul Newman: Factors Contributing to the Slow Development of Sensitivity to the Spacing of Facial Features

ERIC Educational Resources Information Center

Mondloch, Catherine J.; Dobson, Kate S.; Parsons, Julie; Maurer, Daphne

2004-01-01

Children are nearly as sensitive as adults to some cues to facial identity (e.g., differences in the shape of internal features and the external contour), but children are much less sensitive to small differences in the spacing of facial features. To identify factors that contribute to this pattern, we compared 8-year-olds' sensitivity to spacing…
Structural evolution and growth mechanisms of RF-magnetron sputter-deposited hydroxyapatite thin films on the basis of unified principles

NASA Astrophysics Data System (ADS)

Ivanova, Anna A.; Surmeneva, Maria A.; Surmenev, Roman A.; Depla, Diederik

2017-12-01

The structural features of RF-magnetron sputter-deposited hydroxyapatite (HA) coatings are investigated in order to reveal the effect of the working gas composition and the sample position of the substrate relative to the target erosion zone. The film properties were observed to change as a result of bombardment with energetic ions. XRD analysis of the coated substrates indicates that with the increase of the ion-to-atom ratio, the fiber texture changes from a mixed (11 2 bar 2) + (0002) over (0002) orientation, finally reaching a (30 3 bar 0) out-of-plane orientation at high ion-to-atom ratios. TEM reveals that the microstructure of the HA coating consists of columnar grains and differs with the coating texture. The contribution of Ji/Ja to the development of microstructure and texture of the HA coating is schematically represented and discussed. The obtained results may contribute substantially to the progress of research into the development of HA coatings with tailored properties, and these coatings may be applied on the surfaces of metal implants used in bone surgery.
Craniofacial Anomalies And Biostereometrics

NASA Astrophysics Data System (ADS)

Christiansen, Richard L.

1980-07-01

Man's oral-facial structures are vital for the functions of breathing, mastication, swallowing, vision, and communication. When defective development of these tissues occurs, function becomes impaired and the anatomic features of the afflicted individual will frequently deviate from the norm. This error of form and function will classify the individual as being physically and psychosocially handicapped. The successful habilitation regimen of the handicapped person depends on the accurate analysis of both craniofacial anatomy and physiology of these individuals, as well as psychological implications of the disfigurement. Biostereometrics can contribute to the establishment of operationally valid measures for assessing the severity of the handicapping conditions. The heterogeneous nature of diverse disfigurement suggest that an improved classification of malformations would be beneficial. Three-dimensional analysis may also have significant influence on the accuracy of the diagnosis, and the establishment of a biologically sound treatment plan. Biostereometrics will contribute more fully if the three-dimensional surface analysis can be coordinated with a study of 1) the underlying skeletal structures, and 2) the operational musculature. Increased communication between the stereometric experts and the biological scientists should accelerate the application of this technique to the health problem.
Chamber identity programs drive early functional partitioning of the heart.

PubMed

Mosimann, Christian; Panáková, Daniela; Werdich, Andreas A; Musso, Gabriel; Burger, Alexa; Lawson, Katy L; Carr, Logan A; Nevis, Kathleen R; Sabeh, M Khaled; Zhou, Yi; Davidson, Alan J; DiBiase, Anthony; Burns, Caroline E; Burns, C Geoffrey; MacRae, Calum A; Zon, Leonard I

2015-08-26

The vertebrate heart muscle (myocardium) develops from the first heart field (FHF) and expands by adding second heart field (SHF) cells. While both lineages exist already in teleosts, the primordial contributions of FHF and SHF to heart structure and function remain incompletely understood. Here we delineate the functional contribution of the FHF and SHF to the zebrafish heart using the cis-regulatory elements of the draculin (drl) gene. The drl reporters initially delineate the lateral plate mesoderm, including heart progenitors. Subsequent myocardial drl reporter expression restricts to FHF descendants. We harnessed this unique feature to uncover that loss of tbx5a and pitx2 affect relative FHF versus SHF contributions to the heart. High-resolution physiology reveals distinctive electrical properties of each heart field territory that define a functional boundary within the single zebrafish ventricle. Our data establish that the transcriptional program driving cardiac septation regulates physiologic ventricle partitioning, which successively provides mechanical advantages of sequential contraction.
Multi-centre diagnostic classification of individual structural neuroimaging scans from patients with major depressive disorder.

PubMed

Mwangi, Benson; Ebmeier, Klaus P; Matthews, Keith; Steele, J Douglas

2012-05-01

Quantitative abnormalities of brain structure in patients with major depressive disorder have been reported at a group level for decades. However, these structural differences appear subtle in comparison with conventional radiologically defined abnormalities, with considerable inter-subject variability. Consequently, it has not been possible to readily identify scans from patients with major depressive disorder at an individual level. Recently, machine learning techniques such as relevance vector machines and support vector machines have been applied to predictive classification of individual scans with variable success. Here we describe a novel hybrid method, which combines machine learning with feature selection and characterization, with the latter aimed at maximizing the accuracy of machine learning prediction. The method was tested using a multi-centre dataset of T(1)-weighted 'structural' scans. A total of 62 patients with major depressive disorder and matched controls were recruited from referred secondary care clinical populations in Aberdeen and Edinburgh, UK. The generalization ability and predictive accuracy of the classifiers was tested using data left out of the training process. High prediction accuracy was achieved (~90%). While feature selection was important for maximizing high predictive accuracy with machine learning, feature characterization contributed only a modest improvement to relevance vector machine-based prediction (~5%). Notably, while the only information provided for training the classifiers was T(1)-weighted scans plus a categorical label (major depressive disorder versus controls), both relevance vector machine and support vector machine 'weighting factors' (used for making predictions) correlated strongly with subjective ratings of illness severity. These results indicate that machine learning techniques have the potential to inform clinical practice and research, as they can make accurate predictions about brain scan data from individual subjects. Furthermore, machine learning weighting factors may reflect an objective biomarker of major depressive disorder illness severity, based on abnormalities of brain structure.
Metastable State during Melting and Solid-Solid Phase Transition of [CnMim][NO3] (n = 4-12) Ionic Liquids by Molecular Dynamics Simulation.

PubMed

Cao, Wudi; Wang, Yanting; Saielli, Giacomo

2018-01-11

We simulate the heating process of ionic liquids [C n Mim][NO 3 ] (n = 4, 6, 8, 10, 12), abbreviated as C n , by means of molecular dynamics (MD) simulation starting from a manually constructed triclinic crystal structure composed of polar layers containing anions and cationic head groups and nonpolar regions in between containing cationic alkyl side chains. During the heating process starting from 200 K, each system undergoes first a solid-solid phase transition at a lower temperature, and then a melting phase transition at a higher temperature to an isotropic liquid state (C 4 , C 6 , and C 8 ) or to a liquid crystal state (C 10 and C 12 ). After the solid-solid phase transition, all systems keep the triclinic space symmetry, but have a different set of lattice constants. C 4 has a more significant structural change in the nonpolar regions which narrows the layer spacing, while the layer spacings of other systems change little, which can be qualitatively understood by considering that the contribution of the effective van der Waals interaction in the nonpolar regions (abbreviated as EF1) to free energy becomes stronger with increasing side-chain length, and at the same time the contribution of the effective electrostatic interaction in the polar layers (abbreviated as EF2) to free energy remains almost the same. The melting phase transitions of all systems except C 6 are found to be a two-step process with an intermediate metastable state appeared during the melting from the crystal state to the liquid or liquid crystal state. Because the contribution of EF2 to the free energy is larger than EF1, the metastable state of C 4 has the feature of having higher ordered polar layers and lower ordered side-chain orientation. By contrast, C 8 -C 12 have the feature of having lower ordered polar layers and higher ordered side-chain orientation, because for these systems, the contribution of EF2 to the free energy is smaller than EF1. No metastable state is found for C 6 because the free-energy contribution of EF1 is balanced with EF2.
A comparative study of family-specific protein-ligand complex affinity prediction based on random forest approach

NASA Astrophysics Data System (ADS)

Wang, Yu; Guo, Yanzhi; Kuang, Qifan; Pu, Xuemei; Ji, Yue; Zhang, Zhihang; Li, Menglong

2015-04-01

The assessment of binding affinity between ligands and the target proteins plays an essential role in drug discovery and design process. As an alternative to widely used scoring approaches, machine learning methods have also been proposed for fast prediction of the binding affinity with promising results, but most of them were developed as all-purpose models despite of the specific functions of different protein families, since proteins from different function families always have different structures and physicochemical features. In this study, we proposed a random forest method to predict the protein-ligand binding affinity based on a comprehensive feature set covering protein sequence, binding pocket, ligand structure and intermolecular interaction. Feature processing and compression was respectively implemented for different protein family datasets, which indicates that different features contribute to different models, so individual representation for each protein family is necessary. Three family-specific models were constructed for three important protein target families of HIV-1 protease, trypsin and carbonic anhydrase respectively. As a comparison, two generic models including diverse protein families were also built. The evaluation results show that models on family-specific datasets have the superior performance to those on the generic datasets and the Pearson and Spearman correlation coefficients ( R p and Rs) on the test sets are 0.740, 0.874, 0.735 and 0.697, 0.853, 0.723 for HIV-1 protease, trypsin and carbonic anhydrase respectively. Comparisons with the other methods further demonstrate that individual representation and model construction for each protein family is a more reasonable way in predicting the affinity of one particular protein family.
From structure to function - a family portrait of plant subtilases.

PubMed

Schaller, Andreas; Stintzi, Annick; Rivas, Susana; Serrano, Irene; Chichkova, Nina V; Vartapetian, Andrey B; Martínez, Dana; Guiamét, Juan J; Sueldo, Daniela J; van der Hoorn, Renier A L; Ramírez, Vicente; Vera, Pablo

2018-05-01

Contents Summary 901 I. Introduction 901 II. Biochemistry and structure of plant SBTs 902 III. Phylogeny of plant SBTs and family organization 903 IV. Physiological roles of plant SBTs 905 V. Conclusions and outlook 911 Acknowledgements 912 References 912 SUMMARY: Subtilases (SBTs) are serine peptidases that are found in all three domains of life. As compared with homologs in other Eucarya, plant SBTs are more closely related to archaeal and bacterial SBTs, with which they share many biochemical and structural features. However, in the course of evolution, functional diversification led to the acquisition of novel, plant-specific functions, resulting in the present-day complexity of the plant SBT family. SBTs are much more numerous in plants than in any other organism, and include enzymes involved in general proteolysis as well as highly specific processing proteases. Most SBTs are targeted to the cell wall, where they contribute to the control of growth and development by regulating the properties of the cell wall and the activity of extracellular signaling molecules. Plant SBTs affect all stages of the life cycle as they contribute to embryogenesis, seed development and germination, cuticle formation and epidermal patterning, vascular development, programmed cell death, organ abscission, senescence, and plant responses to their biotic and abiotic environments. In this article we provide a comprehensive picture of SBT structure and function in plants. © 2017 The Authors. New Phytologist © 2017 New Phytologist Trust.

Cross Flow Parameter Calculation for Aerodynamic Analysis

NASA Technical Reports Server (NTRS)

Norman, David, Jr. (Inventor)

2014-01-01

A system and method for determining a cross flow angle for a feature on a structure. A processor unit receives location information identifying a location of the feature on the structure, determines an angle of the feature, identifies flow information for the location, determines a flow angle using the flow information, and determines the cross flow angle for the feature using the flow angle and the angle of the feature. The flow information describes a flow of fluid across the structure. The flow angle comprises an angle of the flow of fluid across the structure for the location of the feature.
Printing nature: Unraveling the role of nacre's mineral bridges.

PubMed

Gu, Grace X; Libonati, Flavia; Wettermark, Susan D; Buehler, Markus J

2017-12-01

Creating materials with strength and toughness has been a long-sought goal. Conventional engineering materials often face a trade-off between strength and toughness, prompting researchers seeking to overcome these limitations to explore more sophisticated materials, such as composites. This paradigm shift in material design is spurred by nature, which exhibits a plethora of heterogeneous materials that offer outstanding material properties, and many natural materials are widely regarded as examples of high-performing hybrid materials. A classic example is nacre, also known as mother-of-pearl, which boasts a combination of high stiffness, strength, and fracture toughness. Various microstructural features contribute to the toughness of nacre, including mineral bridges (MBs), nano-asperities, and waviness of the constituent platelets. Recent research in biomimicry suggests that MBs contribute to the high strength and toughness observed in nacre and nacre-inspired materials. However, previous work in this area did not allow for complete control over the length scale of the bridges and had limitations on the volume fraction of mineral content. In this work, we present a systematic investigation elucidating the effects of structural parameters, such as volume fraction of mineral phase and density of MBs, on the mechanical response of nacre-inspired additive manufactured composites. Our results demonstrate that it is possible to tune the composite properties by tuning sizes and content of structural features (e.g. MBs and mineral content) in a heterogeneous material. Looking forward, this systematic approach enables materials-by-design of complex architectures to tackle demanding engineering challenges in the future. Copyright © 2017 Elsevier Ltd. All rights reserved.
Measurement of intercolumnar forces between parallel guanosine four-stranded helices.

PubMed Central

Mariani, P; Saturni, L

1996-01-01

The deoxyguanosine-5'-monophosphate in aqueous solution self-associates into stable structures, which include hexagonal and cholesteric columnar phases. The structural unit is a four-stranded helix, composed of a stacked array of Hoogsteen-bonded guanosine quartets. We have measured by osmotic stress method the force per unit length versus interaxial distance between helices in the hexagonal phase under various ionic conditions. Two contributions have been recognized: the first one is purely electrostatic, is effective at large distances, and shows a strong dependence on the salt concentration of the solution. The second contribution is short range, dominates at interaxial separations smaller than about 30-32 A, and rises steeply as the columns approach each other, preventing the coalescence of the helices. This repulsion has an exponential nature and shows a magnitude and a decay length insensitive to the ionic strength of the medium. Because these features are distinctive of the hydration force detected between phospholipid bilayers or between several linear macromolecules (DNA, polysaccharides, collagen), we conclude that the dominant force experienced by deoxyguanosine helices approaching contact is hydration repulsion. The observed decay length of about 0.7 A has been rationalized to emerge from the coupling between the 3-A decay length of water solvent and the helically ordered structure of the hydrophilic groups on the opposing surfaces. The present results agree with recent measurements, also showing the dependence of the hydration force decay on the structure of interacting surfaces and confirm the correlations between force and structure. Images FIGURE 1 PMID:8744324
Proton channel models

PubMed Central

Pupo, Amaury; Baez-Nieto, David; Martínez, Agustín; Latorre, Ramón; González, Carlos

2014-01-01

Voltage-gated proton channels are integral membrane proteins with the capacity to permeate elementary particles in a voltage and pH dependent manner. These proteins have been found in several species and are involved in various physiological processes. Although their primary topology is known, lack of details regarding their structures in the open conformation has limited analyses toward a deeper understanding of the molecular determinants of their function and regulation. Consequently, the function-structure relationships have been inferred based on homology models. In the present work, we review the existing proton channel models, their assumptions, predictions and the experimental facts that support them. Modeling proton channels is not a trivial task due to the lack of a close homolog template. Hence, there are important differences between published models. This work attempts to critically review existing proton channel models toward the aim of contributing to a better understanding of the structural features of these proteins. PMID:24755912
The Features of Self-Assembling Organic Bilayers Important to the Formation of Anisotropic Inorganic Materials in Microgravity Conditions

NASA Technical Reports Server (NTRS)

Talham, Daniel R.; Adair, James H.

1999-01-01

There is a growing need for inorganic anisotropic particles in a variety of materials science applications. Structural, optical, and electrical properties can be greatly augmented by the fabrication of composite materials with anisotropic microstructures or with anisotropic particles uniformly dispersed in an isotropic matrix. Examples include structural composites, magnetic and optical recording media, photographic film, certain metal and ceramic alloys, and display technologies including flat panel displays. While considerable progress has been made toward developing an understanding of the synthesis of powders composed of monodispersed, spherical particles, these efforts have not been transferred to the synthesis of anisotropic nanoparticles. The major objective of the program is to develop a fundamental understanding of the growth of anisotropic particles at organic templates, with emphasis on the chemical and structural aspects of layered organic assemblies that contribute to the formation of anisotropic inorganic particles.
Three-dimensional Organization of Layered Apical Cytoskeletal Networks Associated with Mouse Airway Tissue Development

NASA Astrophysics Data System (ADS)

Tateishi, Kazuhiro; Nishida, Tomoki; Inoue, Kanako; Tsukita, Sachiko

2017-03-01

The cytoskeleton is an essential cellular component that enables various sophisticated functions of epithelial cells by forming specialized subcellular compartments. However, the functional and structural roles of cytoskeletons in subcellular compartmentalization are still not fully understood. Here we identified a novel network structure consisting of actin filaments, intermediate filaments, and microtubules directly beneath the apical membrane in mouse airway multiciliated cells and in cultured epithelial cells. Three-dimensional imaging by ultra-high voltage electron microscopy and immunofluorescence revealed that the morphological features of each network depended on the cell type and were spatiotemporally integrated in association with tissue development. Detailed analyses using Odf2 mutant mice, which lack ciliary basal feet and apical microtubules, suggested a novel contribution of the intermediate filaments to coordinated ciliary beating. These findings provide a new perspective for viewing epithelial cell differentiation and tissue morphogenesis through the structure and function of apical cytoskeletal networks.
S-layers: principles and applications

PubMed Central

Sleytr, Uwe B; Schuster, Bernhard; Egelseer, Eva-Maria; Pum, Dietmar

2014-01-01

Monomolecular arrays of protein or glycoprotein subunits forming surface layers (S-layers) are one of the most commonly observed prokaryotic cell envelope components. S-layers are generally the most abundantly expressed proteins, have been observed in species of nearly every taxonomical group of walled bacteria, and represent an almost universal feature of archaeal envelopes. The isoporous lattices completely covering the cell surface provide organisms with various selection advantages including functioning as protective coats, molecular sieves and ion traps, as structures involved in surface recognition and cell adhesion, and as antifouling layers. S-layers are also identified to contribute to virulence when present as a structural component of pathogens. In Archaea, most of which possess S-layers as exclusive wall component, they are involved in determining cell shape and cell division. Studies on structure, chemistry, genetics, assembly, function, and evolutionary relationship of S-layers revealed considerable application potential in (nano)biotechnology, biomimetics, biomedicine, and synthetic biology. PMID:24483139
Influence of laser cladding regimes on structural features and mechanical properties of coatings on titanium substrates

NASA Astrophysics Data System (ADS)

Malyutina, Yulia N.; Lazurenko, Daria V.; Bataev, Ivan A.; Movtchan, Igor A.

2015-10-01

In this paper an influence of the tantalum content on the structure and properties of surface layers of the titanium alloy doped using a laser treatment technology was investigated. It was found that an increase of a quantity of filler powder per one millimeter of a track length contributed to a rise of the content of undissolved particles in coatings. The maximum thickness of a cladded layer was reached at the mass of powder per the length unit equaled to 5.5 g/cm. Coatings were characterized by the formation of a dendrite structure with attributes of segregation. The width of a quenched fusion zone grew with an increase in the rate of powder feed to the treated area. Significant strengthening of the titanium surface layer alloyed with tantalum was not observed; however, the presence of undissolved tantalum particles can decrease the hardness of titanium surface layers.
Quantitative structure-activity relationships of selective antagonists of glucagon receptor using QuaSAR descriptors.

PubMed

Manoj Kumar, Palanivelu; Karthikeyan, Chandrabose; Hari Narayana Moorthy, Narayana Subbiah; Trivedi, Piyush

2006-11-01

In the present paper, quantitative structure activity relationship (QSAR) approach was applied to understand the affinity and selectivity of a novel series of triaryl imidazole derivatives towards glucagon receptor. Statistically significant and highly predictive QSARs were derived for glucagon receptor inhibition by triaryl imidazoles using QuaSAR descriptors of molecular operating environment (MOE) employing computer-assisted multiple regression procedure. The generated QSAR models revealed that factors related to hydrophobicity, molecular shape and geometry predominantly influences glucagon receptor binding affinity of the triaryl imidazoles indicating the relevance of shape specific steric interactions between the molecule and the receptor. Further, QSAR models formulated for selective inhibition of glucagon receptor over p38 mitogen activated protein (MAP) kinase of the compounds in the series highlights that the same structural features, which influence the glucagon receptor affinity, also contribute to their selective inhibition.
Comparison and experimental validation of two potential resonant viscosity sensors in the kilohertz range

NASA Astrophysics Data System (ADS)

Lemaire, Etienne; Heinisch, Martin; Caillard, Benjamin; Jakoby, Bernhard; Dufour, Isabelle

2013-08-01

Oscillating microstructures are well established and find application in many fields. These include force sensors, e.g. AFM micro-cantilevers or accelerometers based on resonant suspended plates. This contribution presents two vibrating mechanical structures acting as force sensors in liquid media in order to measure hydrodynamic interactions. Rectangular cross section microcantilevers as well as circular cross section wires are investigated. Each structure features specific benefits, which are discussed in detail. Furthermore, their mechanical parameters and their deflection in liquids are characterized. Finally, an inverse analytical model is applied to calculate the complex viscosity near the resonant frequency for both types of structures. With this approach it is possible to determine rheological parameters in the kilohertz range in situ within a few seconds. The monitoring of the complex viscosity of yogurt during the fermentation process is used as a proof of concept to qualify at least one of the two sensors in opaque mixtures.
Molecular and crystal structure and the Hirshfeld surface analysis of 1-amino-1-deoxy-α-D-sorbopyranose and 1-amino-1-deoxy-α-D-psicopyranose ("D-sorbosamine" and "D-psicosamine") derivatives

NASA Astrophysics Data System (ADS)

Mossine, Valeri V.; Barnes, Charles L.; Mawhinney, Thomas P.

2018-05-01

Sorbosamine and psicosamine are the last two 1-amino-1-deoxy-hexuloses for which no structural data were available. We report on a13C NMR and a single crystal X-ray diffraction study of 1-deoxy-1-(N-methylphenylamino)-D-sorbose (1) and 1-deoxy-1-(N-methylphenylamino)-D-psicose (2). In solutions, both aminosugars are conformationally unstable and establish equilibria, with 90.7% α-pyranose, 3.8% α-furanose, 1.0% β-pyranose, 0.5% β-furanose, and 4.0% acyclic keto form for 1 and 32.4% α-furanose, 27.2% α-pyranose, 21.0% β-pyranose, 9.1% β-furanose, and 11.0% acyclic keto form for 2. X-ray diffraction data provided detailed structural information on 1 and 2 in the α-pyranose form. Both molecules adopt the 5C2 ring conformations, the bond distances and valence angles compare well with respective pyranose structures. All hydroxyl groups in crystal structures of both 1 and 2 participate in two-dimensional hydrogen bonding networks, the H-bonding pattern in 1 is dominated by co-crystallized water molecules. The Hirshfeld surface analysis revealed a significant contribution of non- or weakly polar interactions to the packing forces for both molecules, with crystal structure of 2 featuring short H⋯H contacts. Other structural features found in 2 are a significant planarity of the tertiary amino group (the pyramid heights are 0.127 Å in 2 vs 0.231 Å in 1), a concomitant non-involvement of the amine nitrogen in heteroatom contacts, and a unique anti-periplanar conformation around the C1sbnd C2 bond.
Deriving Quantitative Dynamics Information for Proteins and RNAs using ROTDIF with a Graphical User Interface

PubMed Central

Berlin, Konstantin; Longhini, Andrew; Dayie, T. Kwaku; Fushman, David

2013-01-01

To facilitate rigorous analysis of molecular motions in proteins, DNA, and RNA, we present a new version of ROTDIF, a program for determining the overall rotational diffusion tensor from single-or multiple-field Nuclear Magnetic Resonance (NMR) relaxation data. We introduce four major features that expand the program’s versatility and usability. The first feature is the ability to analyze, separately or together, 13C and/or 15N relaxation data collected at a single or multiple fields. A significant improvement in the accuracy compared to direct analysis of R2/R1 ratios, especially critical for analysis of 13C relaxation data, is achieved by subtracting high-frequency contributions to relaxation rates. The second new feature is an improved method for computing the rotational diffusion tensor in the presence of biased errors, such as large conformational exchange contributions, that significantly enhances the accuracy of the computation. The third new feature is the integration of the domain alignment and docking module for relaxation-based structure determination of multi-domain systems. Finally, to improve accessibility to all the program features, we introduced a graphical user interface (GUI) that simplifies and speeds up the analysis of the data. Written in Java, the new ROTDIF can run on virtually any computer platform. In addition, the new ROTDIF achieves an order of magnitude speedup over the previous version by implementing a more efficient deterministic minimization algorithm. We not only demonstrate the improvement in accuracy and speed of the new algorithm for synthetic and experimental 13C and 15N relaxation data for several proteins and nucleic acids, but also show that careful analysis required especially for characterizing RNA dynamics allowed us to uncover subtle conformational changes in RNA as a function of temperature that were opaque to previous analysis. PMID:24170368
Text Extraction from Scene Images by Character Appearance and Structure Modeling

PubMed Central

Yi, Chucai; Tian, Yingli

2012-01-01

In this paper, we propose a novel algorithm to detect text information from natural scene images. Scene text classification and detection are still open research topics. Our proposed algorithm is able to model both character appearance and structure to generate representative and discriminative text descriptors. The contributions of this paper include three aspects: 1) a new character appearance model by a structure correlation algorithm which extracts discriminative appearance features from detected interest points of character samples; 2) a new text descriptor based on structons and correlatons, which model character structure by structure differences among character samples and structure component co-occurrence; and 3) a new text region localization method by combining color decomposition, character contour refinement, and string line alignment to localize character candidates and refine detected text regions. We perform three groups of experiments to evaluate the effectiveness of our proposed algorithm, including text classification, text detection, and character identification. The evaluation results on benchmark datasets demonstrate that our algorithm achieves the state-of-the-art performance on scene text classification and detection, and significantly outperforms the existing algorithms for character identification. PMID:23316111
Somatic Hypermutation-Induced Changes in the Structure and Dynamics of HIV-1 Broadly Neutralizing Antibodies.

PubMed

Davenport, Thaddeus M; Gorman, Jason; Joyce, M Gordon; Zhou, Tongqing; Soto, Cinque; Guttman, Miklos; Moquin, Stephanie; Yang, Yongping; Zhang, Baoshan; Doria-Rose, Nicole A; Hu, Shiu-Lok; Mascola, John R; Kwong, Peter D; Lee, Kelly K

2016-08-02

Antibody somatic hypermutation (SHM) and affinity maturation enhance antigen recognition by modifying antibody paratope structure to improve its complementarity with the target epitope. SHM-induced changes in paratope dynamics may also contribute to antibody maturation, but direct evidence of this is limited. Here, we examine two classes of HIV-1 broadly neutralizing antibodies (bNAbs) for SHM-induced changes in structure and dynamics, and delineate the effects of these changes on interactions with the HIV-1 envelope glycoprotein (Env). In combination with new and existing structures of unmutated and affinity matured antibody Fab fragments, we used hydrogen/deuterium exchange with mass spectrometry to directly measure Fab structural dynamics. Changes in antibody structure and dynamics were positioned to improve complementarity with Env, with changes in dynamics primarily observed at the paratope peripheries. We conclude that SHM optimizes paratope complementarity to conserved HIV-1 epitopes and restricts the mobility of paratope-peripheral residues to minimize clashes with variable features on HIV-1 Env. Copyright © 2016 Elsevier Ltd. All rights reserved.
Learning about the internal structure of categories through classification and feature inference.

PubMed

Jee, Benjamin D; Wiley, Jennifer

2014-01-01

Previous research on category learning has found that classification tasks produce representations that are skewed toward diagnostic feature dimensions, whereas feature inference tasks lead to richer representations of within-category structure. Yet, prior studies often measure category knowledge through tasks that involve identifying only the typical features of a category. This neglects an important aspect of a category's internal structure: how typical and atypical features are distributed within a category. The present experiments tested the hypothesis that inference learning results in richer knowledge of internal category structure than classification learning. We introduced several new measures to probe learners' representations of within-category structure. Experiment 1 found that participants in the inference condition learned and used a wider range of feature dimensions than classification learners. Classification learners, however, were more sensitive to the presence of atypical features within categories. Experiment 2 provided converging evidence that classification learners were more likely to incorporate atypical features into their representations. Inference learners were less likely to encode atypical category features, even in a "partial inference" condition that focused learners' attention on the feature dimensions relevant to classification. Overall, these results are contrary to the hypothesis that inference learning produces superior knowledge of within-category structure. Although inference learning promoted representations that included a broad range of category-typical features, classification learning promoted greater sensitivity to the distribution of typical and atypical features within categories.
First principle study of heterostructure of BaBi3-stanene for topological superconductor applications

NASA Astrophysics Data System (ADS)

Kore, Ashish; Singh, Poorva

2018-05-01

We have studied the heterostructure of BaBi3 (superconductor) and stanene (topological insulator) with the aim of inducing topological superconductivity in stanene, due to proximity with superconductor BaBi3. The density functional theory calculations have been done for 2D structure of BaBi3 as well as for monolayer of stanene, separately. We find that compared to bulk BaBi3, the 2D bandstructure has contributions coming from both Ba and Bi atoms, unlike bulk where only Bi-p states are contributing to the bandstructure. Surface reconstruction of surface and sub-surface layer of 2D BaBi3 is also evident. The bandstructure of heterostructure of BaBi3-stanene is expected to bring out explicit features of topological superconductivity and indicating the presence of Majorana fermions.
Photoproduction of Λ and Σ0 hyperons off protons with linearly polarized photons at Eγ=1.5 -3.0 GeV

NASA Astrophysics Data System (ADS)

Shiu, S. H.; Kohri, H.; Chang, W. C.; Ahn, D. S.; Ahn, J. K.; Chen, J. Y.; Daté, S.; Ejiri, H.; Fujimura, H.; Fujiwara, M.; Fukui, S.; Gohn, W.; Hicks, K.; Hotta, T.; Hwang, S. H.; Imai, K.; Ishikawa, T.; Joo, K.; Kato, Y.; Kon, Y.; Lee, H. S.; Maeda, Y.; Mibe, T.; Miyabe, M.; Mizutani, K.; Morino, Y.; Muramatsu, N.; Nakano, T.; Nakatsugawa, Y.; Niiyama, M.; Noumi, H.; Ohashi, Y.; Ohta, T.; Oka, M.; Parker, J. D.; Rangacharyulu, C.; Ryu, S. Y.; Sawada, T.; Shimizu, H.; Sugaya, Y.; Sumihama, M.; Tsunemi, T.; Uchida, M.; Ungaro, M.; Yosoi, M.; LEPS Collaboration

2018-01-01

We report the measurement of the γ p →K+Λ and γ p →K+Σ0 reactions at SPring-8. The differential cross sections and photon-beam asymmetries are measured at forward K+ production angles using linearly polarized tagged-photon beams in the range of Eγ=1.5 -3.0 GeV. With increasing photon energy, the cross sections for both γ p →K+Λ and γ p →K+Σ0 reactions decrease slowly. Distinct narrow structures in the production cross section have not been found at Eγ=1.5 -3.0 GeV. The forward peaking in the angular distributions of cross sections, a characteristic feature of t -channel exchange, is observed for the production of Λ in the whole observed energy range. A lack of similar feature for Σ0 production reflects a less dominant role of t -channel contribution in this channel. The photon-beam asymmetries remain positive for both reactions, suggesting the dominance of K* exchange in the t channel. These asymmetries increase gradually with the photon energy, and have a maximum value of +0.6 for both reactions. Comparison with theoretical predictions based on the Regge trajectory in the t channel and the contributions of nucleon resonances indicates the major role of t -channel contributions as well as non-negligible effects of nucleon resonances in accounting for the reaction mechanism of hyperon photoproduction in this photon energy regime.
Overcoming nanoscale friction barriers in transition metal dichalcogenides

NASA Astrophysics Data System (ADS)

Cammarata, Antonio; Polcar, Tomas

2017-08-01

We study the atomic contributions to the nanoscale friction in layered M X2 (M =Mo , W; X =S , Se, Te) transition metal dichalcogenides by combining ab initio techniques with group-theoretical analysis. Starting from stable atomic configurations, we propose a computational method, named normal-modes transition approximation (NMTA), to individuate possible sliding paths from only the analysis of the phonon modes of the stable geometry. The method provides a way to decompose the atomic displacements realizing the layer sliding in terms of phonon modes of the stable structure, so as to guide the selection and tuning of specific atomic motions promoting M X2 sheets gliding, and to adjust the corresponding energy barrier. The present results show that main contributions to the nanoscale friction are due to few low frequency phonon modes, corresponding to rigid shifts of M X2 layers. We also provide further evidences that a previously reported Ti-doped MoS2 phase is a promising candidate as new material with enhanced tribologic properties. The NMTA approach can be exploited to tune the energetic and the structural features of specific phonon modes, and, thanks to its general formulation, can also be applied to any solid state system, irrespective of the chemical composition and structural topology.
Asymmetric mismatch in strain-specific genital morphology causes increased harm to Drosophila females.

PubMed

Masly, John P; Kamimura, Yoshitaka

2014-08-01

Although several evolutionary forces have been proposed to contribute to genital morphological diversification, it is unclear which might act early during the evolution of novel structural traits. We test the hypothesis that mismatch between interacting male and female secondary sexual structures gives rise to increased harm to females, consistent with the outcome predicted from a history of sexual conflict. We mate Drosophila sechellia females to males from a collection of D. mauritiana-D. sechellia interspecific genetic introgression lines that possess quantitative morphological variation in the posterior lobe of the genital arch, an external genital structure that can cause wounds to the female abdomen during mating. We find that males with smaller posterior lobes, and those that possess lobes with similarities in shape to D. mauritiana, cause more severe wounding compared to either D. sechellia males with strain-specific morphologies or introgression males that possess larger lobes or lobes with more pronounced D. sechellia features. These results suggest a possible history of sexual conflict during the evolution of the posterior lobe in D. sechellia, but also suggest a potential contribution of divergence in sensory recognition mechanisms to posterior lobe evolution. © 2014 The Author(s). Evolution © 2014 The Society for the Study of Evolution.
Structural basis for IL-1α recognition by a modified DNA aptamer that specifically inhibits IL-1α signaling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ren, Xiaoming; Gelinas, Amy D.; von Carlowitz, Ira

IL-1α is an essential cytokine that contributes to inflammatory responses and is implicated in various forms of pathogenesis and cancer. Here we report a naphthyl modified DNA aptamer that specifically binds IL-1α and inhibits its signaling pathway. By solving the crystal structure of the IL-1α/aptamer, we provide a high-resolution structure of this critical cytokine and we reveal its functional interaction interface with high-affinity ligands. The non-helical aptamer, which represents a highly compact nucleic acid structure, contains a wealth of new conformational features, including an unknown form of G-quadruplex. The IL-1α/aptamer interface is composed of unusual polar and hydrophobic elements, alongmore » with an elaborate hydrogen bonding network that is mediated by sodium ion. IL-1α uses the same interface to interact with both the aptamer and its cognate receptor IL-1RI, thereby suggesting a novel route to immunomodulatory therapeutics.« less

Electronic structure, charge transfer, and intrinsic luminescence of gadolinium oxide nanoparticles: Experiment and theory

NASA Astrophysics Data System (ADS)

Zatsepin, D. A.; Boukhvalov, D. W.; Zatsepin, A. F.; Kuznetsova, Yu. A.; Mashkovtsev, M. A.; Rychkov, V. N.; Shur, V. Ya.; Esin, A. A.; Kurmaev, E. Z.

2018-04-01

The cubic (c) and monoclinic (m) polymorphs of Gd2O3 were studied using the combined analysis of several materials science techniques - X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and photoluminescence (PL) spectroscopy. Density functional theory (DFT) based calculations for the samples under study were performed as well. The cubic phase of gadolinium oxide (c-Gd2O3) synthesized using a precipitation method exhibits spheroidal-like nanoclusters with well-defined edges assembled from primary nanoparticles with an average size of 50 nm, whereas the monoclinic phase of gadolinium oxide (m-Gd2O3) deposited using explosive pyrolysis has a denser structure compared with natural gadolinia. This phase also has a structure composed of three-dimensional complex agglomerates without clear-edged boundaries that are ∼21 nm in size plus a cubic phase admixture of only 2 at.% composed of primary edge-boundary nanoparticles ∼15 nm in size. These atomic features appear in the electronic structure as different defects ([Gd…Osbnd OH] and [Gd…Osbnd O]) and have dissimilar contributions to the charge-transfer processes among the appropriate electronic states with ambiguous contributions in the Gd 5р - O 2s core-like levels in the valence band structures. The origin of [Gd…Osbnd OH] defects found by XPS was well-supported by PL analysis. The electronic and atomic structures of the synthesized gadolinias calculated using DFT were compared and discussed on the basis of the well-known joint OKT-van der Laan model, and good agreement was established.
Extraction and representation of nested catchment areas from digital elevation models in lake-dominated topography

NASA Astrophysics Data System (ADS)

Mackay, D. Scott; Band, Lawrence E.

1998-04-01

This paper presents a new method for extracting flow directions, contributing (upslope) areas, and nested catchments from digital elevation models in lake-dominated areas. Existing tools for acquiring descriptive variables of the topography, such as surface flow directions and contributing areas, were developed for moderate to steep topography. These tools are typically difficult to apply in gentle topography owing to limitations in explicitly handling lakes and other flat areas. This paper addresses the problem of accurately representing general topographic features by first identifying distinguishing features, such as lakes, in gentle topography areas and then using these features to guide the search for topographic flow directions and catchment marking. Lakes are explicitly represented in the topology of a watershed for use in water routing. Nonlake flat features help guide the search for topographic flow directions in areas of low signal to noise. This combined feature-based and grid-based search for topographic features yields improved contributing areas and watershed boundaries where there are lakes and other flat areas. Lakes are easily classified from remotely sensed imagery, which makes automated representation of lakes as subsystems within a watershed system tractable with widely available data sets.
Coupling chemical transport model source attributions with positive matrix factorization: application to two IMPROVE sites impacted by wildfires.

PubMed

Sturtz, Timothy M; Schichtel, Bret A; Larson, Timothy V

2014-10-07

Source contributions to total fine particle carbon predicted by a chemical transport model (CTM) were incorporated into the positive matrix factorization (PMF) receptor model to form a receptor-oriented hybrid model. The level of influence of the CTM versus traditional PMF was varied using a weighting parameter applied to an object function as implemented in the Multilinear Engine (ME-2). The methodology provides the ability to separate features that would not be identified using PMF alone, without sacrificing fit to observations. The hybrid model was applied to IMPROVE data taken from 2006 through 2008 at Monture and Sula Peak, Montana. It was able to separately identify major contributions of total carbon (TC) from wildfires and minor contributions from biogenic sources. The predictions of TC had a lower cross-validated RMSE than those from either PMF or CTM alone. Two unconstrained, minor features were identified at each site, a soil derived feature with elevated summer impacts and a feature enriched in sulfate and nitrate with significant, but sporadic contributions across the sampling period. The respective mean TC contributions from wildfires, biogenic emissions, and other sources were 1.18, 0.12, and 0.12 ugC/m(3) at Monture and 1.60, 0.44, and 0.06 ugC/m(3) at Sula Peak.
Machine-based classification of ADHD and nonADHD participants using time/frequency features of event-related neuroelectric activity.

PubMed

Öztoprak, Hüseyin; Toycan, Mehmet; Alp, Yaşar Kemal; Arıkan, Orhan; Doğutepe, Elvin; Karakaş, Sirel

2017-12-01

Attention-deficit/hyperactivity disorder (ADHD) is the most frequent diagnosis among children who are referred to psychiatry departments. Although ADHD was discovered at the beginning of the 20th century, its diagnosis is still confronted with many problems. A novel classification approach that discriminates ADHD and nonADHD groups over the time-frequency domain features of event-related potential (ERP) recordings that are taken during Stroop task is presented. Time-Frequency Hermite-Atomizer (TFHA) technique is used for the extraction of high resolution time-frequency domain features that are highly localized in time-frequency domain. Based on an extensive investigation, Support Vector Machine-Recursive Feature Elimination (SVM-RFE) was used to obtain the best discriminating features. When the best three features were used, the classification accuracy for the training dataset reached 98%, and the use of five features further improved the accuracy to 99.5%. The accuracy was 100% for the testing dataset. Based on extensive experiments, the delta band emerged as the most contributing frequency band and statistical parameters emerged as the most contributing feature group. The classification performance of this study suggests that TFHA can be employed as an auxiliary component of the diagnostic and prognostic procedures for ADHD. The features obtained in this study can potentially contribute to the neuroelectrical understanding and clinical diagnosis of ADHD. Copyright © 2017 International Federation of Clinical Neurophysiology. Published by Elsevier B.V. All rights reserved.
Predicting the Valence of a Scene from Observers’ Eye Movements

PubMed Central

R.-Tavakoli, Hamed; Atyabi, Adham; Rantanen, Antti; Laukka, Seppo J.; Nefti-Meziani, Samia; Heikkilä, Janne

2015-01-01

Multimedia analysis benefits from understanding the emotional content of a scene in a variety of tasks such as video genre classification and content-based image retrieval. Recently, there has been an increasing interest in applying human bio-signals, particularly eye movements, to recognize the emotional gist of a scene such as its valence. In order to determine the emotional category of images using eye movements, the existing methods often learn a classifier using several features that are extracted from eye movements. Although it has been shown that eye movement is potentially useful for recognition of scene valence, the contribution of each feature is not well-studied. To address the issue, we study the contribution of features extracted from eye movements in the classification of images into pleasant, neutral, and unpleasant categories. We assess ten features and their fusion. The features are histogram of saccade orientation, histogram of saccade slope, histogram of saccade length, histogram of saccade duration, histogram of saccade velocity, histogram of fixation duration, fixation histogram, top-ten salient coordinates, and saliency map. We utilize machine learning approach to analyze the performance of features by learning a support vector machine and exploiting various feature fusion schemes. The experiments reveal that ‘saliency map’, ‘fixation histogram’, ‘histogram of fixation duration’, and ‘histogram of saccade slope’ are the most contributing features. The selected features signify the influence of fixation information and angular behavior of eye movements in the recognition of the valence of images. PMID:26407322
The extinction and dust-to-gas structure of the planetary nebula NGC 7009 observed with MUSE

NASA Astrophysics Data System (ADS)

Walsh, J. R.; Monreal-Ibero, A.; Barlow, M. J.; Ueta, T.; Wesson, R.; Zijlstra, A. A.

2016-04-01

Context. Dust plays a significant role in planetary nebulae. Dust ejected with the gas in the asymptotic giant branch (AGB) phase is subject to the harsh environment of the planetary nebula (PN) while the star is evolving towards a white dwarf. Dust surviving the PN phase contributes to the dust content of the interstellar medium. Aims: The morphology of the internal dust extinction has been mapped for the first time in a PN, the bright nearby Galactic nebula NGC 7009. The morphologies of the gas, dust extinction and dust-to-gas ratio are compared to the structural features of the nebula. Methods: Emission line maps in H Balmer and Paschen lines were formed from analysis of MUSE cubes of NGC 7009 observed during science verification of the instrument. The measured electron temperature and density from the same cube were employed to predict the theoretical H line ratios and derive the extinction distribution across the nebula. After correction for the interstellar extinction to NGC 7009, the internal AV/NH has been mapped for the first time in a PN. Results: The extinction map of NGC 7009 has considerable structure, broadly corresponding to the morphological features of the nebula. The dust-to-gas ratio, AV/NH, increases from 0.7 times the interstellar value to >5 times from the centre towards the periphery of the ionized nebula. The integrated AV/NH is about 2× the mean ISM value. A large-scale feature in the extinction map is a wave, consisting of a crest and trough, at the rim of the inner shell. The nature of this feature is investigated and instrumental and physical causes considered; no convincing mechanisms were identified to produce this feature, other than AGB mass loss variations. Conclusions: Extinction mapping from H emission line imaging of PNe with MUSE provides a powerful tool for revealing the properties of internal dust and the dust-to-gas ratio. Based on observations collected at the European Organisation for Astronomical Research in the Southern Hemisphere under ESO programme 060.A-9347(A).
PredPPCrys: Accurate Prediction of Sequence Cloning, Protein Production, Purification and Crystallization Propensity from Protein Sequences Using Multi-Step Heterogeneous Feature Fusion and Selection

PubMed Central

Wang, Huilin; Wang, Mingjun; Tan, Hao; Li, Yuan; Zhang, Ziding; Song, Jiangning

2014-01-01

X-ray crystallography is the primary approach to solve the three-dimensional structure of a protein. However, a major bottleneck of this method is the failure of multi-step experimental procedures to yield diffraction-quality crystals, including sequence cloning, protein material production, purification, crystallization and ultimately, structural determination. Accordingly, prediction of the propensity of a protein to successfully undergo these experimental procedures based on the protein sequence may help narrow down laborious experimental efforts and facilitate target selection. A number of bioinformatics methods based on protein sequence information have been developed for this purpose. However, our knowledge on the important determinants of propensity for a protein sequence to produce high diffraction-quality crystals remains largely incomplete. In practice, most of the existing methods display poorer performance when evaluated on larger and updated datasets. To address this problem, we constructed an up-to-date dataset as the benchmark, and subsequently developed a new approach termed ‘PredPPCrys’ using the support vector machine (SVM). Using a comprehensive set of multifaceted sequence-derived features in combination with a novel multi-step feature selection strategy, we identified and characterized the relative importance and contribution of each feature type to the prediction performance of five individual experimental steps required for successful crystallization. The resulting optimal candidate features were used as inputs to build the first-level SVM predictor (PredPPCrys I). Next, prediction outputs of PredPPCrys I were used as the input to build second-level SVM classifiers (PredPPCrys II), which led to significantly enhanced prediction performance. Benchmarking experiments indicated that our PredPPCrys method outperforms most existing procedures on both up-to-date and previous datasets. In addition, the predicted crystallization targets of currently non-crystallizable proteins were provided as compendium data, which are anticipated to facilitate target selection and design for the worldwide structural genomics consortium. PredPPCrys is freely available at http://www.structbioinfor.org/PredPPCrys. PMID:25148528
The signature of positive selection at randomly chosen loci.

PubMed

Przeworski, Molly

2002-03-01

In Drosophila and humans, there are accumulating examples of loci with a significant excess of high-frequency-derived alleles or high levels of linkage disequilibrium, relative to a neutral model of a random-mating population of constant size. These are features expected after a recent selective sweep. Their prevalence suggests that positive directional selection may be widespread in both species. However, as I show here, these features do not persist long after the sweep ends: The high-frequency alleles drift to fixation and no longer contribute to polymorphism, while linkage disequilibrium is broken down by recombination. As a result, loci chosen without independent evidence of recent selection are not expected to exhibit either of these features, even if they have been affected by numerous sweeps in their genealogical history. How then can we explain the patterns in the data? One possibility is population structure, with unequal sampling from different subpopulations. Alternatively, positive selection may not operate as is commonly modeled. In particular, the rate of fixation of advantageous mutations may have increased in the recent past.
Linearized texture of three-dimensional extracellular matrix is mandatory for bladder cancer cell invasion.

PubMed

Alfano, Massimo; Nebuloni, Manuela; Allevi, Raffaele; Zerbi, Pietro; Longhi, Erika; Lucianò, Roberta; Locatelli, Irene; Pecoraro, Angela; Indrieri, Marco; Speziali, Chantal; Doglioni, Claudio; Milani, Paolo; Montorsi, Francesco; Salonia, Andrea

2016-10-25

In the fields of biomaterials and tissue engineering simulating the native microenvironment is of utmost importance. As a major component of the microenvironment, the extracellular matrix (ECM) contributes to tissue homeostasis, whereas modifications of native features are associated with pathological conditions. Furthermore, three-dimensional (3D) geometry is an important feature of synthetic scaffolds favoring cell stemness, maintenance and differentiation. We analyzed the 3D structure, geometrical measurements and anisotropy of the ECM isolated from (i) human bladder mucosa (basal lamina and lamina propria) and muscularis propria; and, (ii) bladder carcinoma (BC). Next, binding and invasion of bladder metastatic cell line was observed on synthetic scaffold recapitulating anisotropy of tumoral ECM, but not on scaffold with disorganized texture typical of non-neoplastic lamina propria. This study provided information regarding the ultrastructure and geometry of healthy human bladder and BC ECMs. Likewise, using synthetic scaffolds we identified linearization of the texture as a mandatory feature for BC cell invasion. Integrating microstructure and geometry with biochemical and mechanical factors could support the development of an innovative synthetic bladder substitute or a tumoral scaffold predictive of chemotherapy outcomes.
Fine flow structures in the transition region small-scale loops

NASA Astrophysics Data System (ADS)

Yan, L.; Peter, H.; He, J.; Wei, Y.

2016-12-01

The observation and model have suggested that the transition region EUV emission from the quiet sun region is contributed by very small scale loops which have not been resolved. Recently, the observation from IRIS has revealed that this kind of small scale loops. Based on the high resolution spectral and imaging observation from IRIS, much more detail work needs to be done to reveal the fine flow features in this kind of loop to help us understand the loop heating. Here, we present a detail statistical study of the spatial and temporal evolution of Si IV line profiles of small scale loops and report the spectral features: there is a transition from blue (red) wing enhancement dominant to red (blue) wing enhancement dominant along the cross-section of the loop, which is independent of time. This feature appears as the loop appear and disappear as the loop un-visible. This is probably the signature of helical flow along the loop. The result suggests that the brightening of this kind of loop is probably due to the current dissipation heating in the twisted magnetic field flux tube.
Decoding the time-course of object recognition in the human brain: From visual features to categorical decisions.

PubMed

Contini, Erika W; Wardle, Susan G; Carlson, Thomas A

2017-10-01

Visual object recognition is a complex, dynamic process. Multivariate pattern analysis methods, such as decoding, have begun to reveal how the brain processes complex visual information. Recently, temporal decoding methods for EEG and MEG have offered the potential to evaluate the temporal dynamics of object recognition. Here we review the contribution of M/EEG time-series decoding methods to understanding visual object recognition in the human brain. Consistent with the current understanding of the visual processing hierarchy, low-level visual features dominate decodable object representations early in the time-course, with more abstract representations related to object category emerging later. A key finding is that the time-course of object processing is highly dynamic and rapidly evolving, with limited temporal generalisation of decodable information. Several studies have examined the emergence of object category structure, and we consider to what degree category decoding can be explained by sensitivity to low-level visual features. Finally, we evaluate recent work attempting to link human behaviour to the neural time-course of object processing. Copyright © 2017 Elsevier Ltd. All rights reserved.
Investigation of lunar crustal structure and isostasy. Final technical report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thurber, C.H.

1987-07-01

The lunar mascon basins have strongly free air gravity anomalies, generally exceeding 100 milligals at an elevation of 100 km. The source of the anomalies is a combination of mantle uplift beneath the impact basins and subsequent infilling by high-density mare basalts. The relative contribution of these two components is still somewhat uncertain, although it is generally accepted that the amount of mantle uplift greatly exceeds the thickness of the basalts. Extensive studies have been carried out of the crustal structure of mare basins, based on gravity data, and their tectonic evolution, based on compressive and extensional tectonic features. Themore » present study endeavored to develop a unified, self-consistent model of the lunar crust and lithosphere incorporating both gravity and tectonic constraints.« less
Probing the determinants of protein stability: comparison of class A beta-lactamases.

PubMed Central

Vanhove, M; Houba, S; b1motte-Brasseur, J; Frère, J M

1995-01-01

Five class A beta-lactamases produced by various mesophilic bacterial species have been compared. Although closely related in primary and overall structures, these enzymes exhibit very different stabilities. In order to investigate the factors responsible for these differences, several features deduced from the amino acid composition and three-dimensional structures were studied for the five proteins. This analysis revealed that higher stability appeared to correlate with increased numbers of intramolecular hydrogen bonds and of salt bridges. By contrast, the global hydrophobicity of the protein seemed to play a relatively minor role. A strongly unfavourable balance between charged residues and the presence of a cis-peptide bond preceding a non-proline residue might also contribute to the particularly low stability of two of the enzymes. PMID:8948443
Docking and multivariate methods to explore HIV-1 drug-resistance: a comparative analysis

NASA Astrophysics Data System (ADS)

Almerico, Anna Maria; Tutone, Marco; Lauria, Antonino

2008-05-01

In this paper we describe a comparative analysis between multivariate and docking methods in the study of the drug resistance to the reverse transcriptase and the protease inhibitors. In our early papers we developed a simple but efficient method to evaluate the features of compounds that are less likely to trigger resistance or are effective against mutant HIV strains, using the multivariate statistical procedures PCA and DA. In the attempt to create a more solid background for the prediction of susceptibility or resistance, we carried out a comparative analysis between our previous multivariate approach and molecular docking study. The intent of this paper is not only to find further support to the results obtained by the combined use of PCA and DA, but also to evidence the structural features, in terms of molecular descriptors, similarity, and energetic contributions, derived from docking, which can account for the arising of drug-resistance against mutant strains.
Structural features and dynamic investigations of the membrane-bound cytochrome P450 17A1.

PubMed

Cui, Ying-Lu; Xue, Qiao; Zheng, Qing-Chuan; Zhang, Ji-Long; Kong, Chui-Peng; Fan, Jing-Rong; Zhang, Hong-Xing

2015-10-01

Cytochrome P450 (CYP) 17A1 is a dual-function monooxygenase with a critical role in the synthesis of many human steroid hormones. The enzyme is an important target for treatment of breast and prostate cancers that proliferate in response to estrogens and androgens. Despite the crystallographic structures available for CYP17A1, no membrane-bound structural features of this enzyme at atomic level are available. Accumulating evidence has indicated that the interactions between bounded CYPs and membrane could contribute to the recruitment of lipophilic substrates. To this end, we have investigated the effects on structural characteristics in the presence of the membrane for CYP17A1. The MD simulation results demonstrate a spontaneous insertion process of the enzyme to the lipid. Two predominant modes of CYP17A1 in the membrane are captured, characterized by the depths of insertion and orientations of the enzyme to the membrane surface. The measured heme tilt angles show good consistence with experimental data, thereby verifying the validity of the structural models. Moreover, conformational changes induced by the membrane might have impact on the accessibility of the active site to lipophilic substrates. The dynamics of internal aromatic gate formed by Trp220 and Phe224 are suggested to regulate tunnel opening motions. The knowledge of the membrane binding characteristics could guide future experimental and computational works on membrane-bound CYPs so that various investigations of CYPs in their natural, lipid environment rather than in artificially solubilized forms may be achieved. Copyright © 2015. Published by Elsevier B.V.
Multifractal analysis of white matter structural changes on 3D magnetic resonance imaging between normal aging and early Alzheimer’s disease

NASA Astrophysics Data System (ADS)

Ni, Huang-Jing; Zhou, Lu-Ping; Zeng, Peng; Huang, Xiao-Lin; Liu, Hong-Xing; Ning, Xin-Bao

2015-07-01

Applications of multifractal analysis to white matter structure changes on magnetic resonance imaging (MRI) have recently received increasing attentions. Although some progresses have been made, there is no evident study on applying multifractal analysis to evaluate the white matter structural changes on MRI for Alzheimer’s disease (AD) research. In this paper, to explore multifractal analysis of white matter structural changes on 3D MRI volumes between normal aging and early AD, we not only extend the traditional box-counting multifractal analysis (BCMA) into the 3D case, but also propose a modified integer ratio based BCMA (IRBCMA) algorithm to compensate for the rigid division rule in BCMA. We verify multifractal characteristics in 3D white matter MRI volumes. In addition to the previously well studied multifractal feature, Δα, we also demonstrated Δf as an alternative and effective multifractal feature to distinguish NC from AD subjects. Both Δα and Δf are found to have strong positive correlation with the clinical MMSE scores with statistical significance. Moreover, the proposed IRBCMA can be an alternative and more accurate algorithm for 3D volume analysis. Our findings highlight the potential usefulness of multifractal analysis, which may contribute to clarify some aspects of the etiology of AD through detection of structural changes in white matter. Project supported by the National Natural Science Foundation of China (Grant No. 61271079), the Vice Chancellor Research Grant in University of Wollongong, and the Priority Academic Program Development of Jiangsu Higher Education Institutions, China.
High-Density Amorphous Ice, the Frost on Interstellar Grains

NASA Technical Reports Server (NTRS)

Jenniskens, P.; Blake, D. F.; Wilson, M. A.; Pohorille, A.

1995-01-01

Most water ice in the universe is in a form which does not occur naturally on Earth and of which only minimal amounts have been made in the laboratory. We have encountered this 'high-density amorphous ice' in electron diffraction experiments of low-temperature (T less than 30 K) vapor-deposited water and have subsequently modeled its structure using molecular dynamics simulations. The characteristic feature of high-density amorphous ice is the presence of 'interstitial' oxygen pair distances between 3 and 4 A. However, we find that the structure is best described as a collapsed lattice of the more familiar low-density amorphous form. These distortions are frozen in at temperatures below 38 K because, we propose, it requires the breaking of one hydrogen bond, on average, per molecule to relieve the strain and to restructure the lattice to that of low-density amorphous ice. Several features of astrophysical ice analogs studied in laboratory experiments are readily explained by the structural transition from high-density amorphous ice into low-density amorphous ice. Changes in the shape of the 3.07 gm water band, trapping efficiency of CO, CO loss, changes in the CO band structure, and the recombination of radicals induced by low-temperature UV photolysis all covary with structural changes that occur in the ice during this amorphous to amorphous transition. While the 3.07 micrometers ice band in various astronomical environments can be modeled with spectra of simple mixtures of amorphous and crystalline forms, the contribution of the high-density amorphous form nearly always dominates.
The intriguing nature of dorsal root ganglion neurons: linking structure with polarity and function.

PubMed

Nascimento, Ana Isabel; Mar, Fernando Milhazes; Sousa, Mónica Mendes

2018-05-02

Dorsal root ganglion (DRG) neurons are the first neurons of the sensory pathway. They are activated by a variety of sensory stimuli that are then transmitted to the central nervous system. An important feature of DRG neurons is their unique morphology where a single process -the stem axon- bifurcates into a peripheral and a central axonal branch, with different functions and cellular properties. Distinctive structural aspects of the two DRG neuron branches may have important implications for their function in health and disease. However, the link between DRG axonal branch structure, polarity and function has been largely neglected in the field, and relevant information is rather scattered across the literature. In particular, ultrastructural differences between the two axonal branches are likely to account for the higher transport and regenerative ability of the peripheral DRG neuron axon when compared to the central one. Nevertheless, the cell intrinsic factors contributing to this central-peripheral asymmetry are still unknown. Here we critically review the factors that may underlie the functional asymmetry between the peripheral and central DRG axonal branches. Also, we discuss the hypothesis that DRG neurons may assemble a structure resembling the axon initial segment that may be responsible, at least in part, for their polarity and electrophysiological features. Ultimately, we suggest that the clarification of the axonal ultrastructure of DRG neurons using state-of-the-art techniques will be crucial to understand the physiology of this peculiar cell type. Copyright © 2018. Published by Elsevier Ltd.
3D printing PLA and silicone elastomer structures with sugar solution support material

NASA Astrophysics Data System (ADS)

Hamidi, Armita; Jain, Shrenik; Tadesse, Yonas

2017-04-01

3D printing technology has been used for rapid prototyping since 1980's and is still developing in a way that can be used for customized products with complex design and miniature features. Among all the available 3D printing techniques, Fused Deposition Modeling (FDM) is one of the most widely used technologies because of its capability to build different structures by employing various materials. However, complexity of parts made by FDM is greatly limited by restriction of using support materials. Support materials are often used in FDM for several complex geometries such as fully suspended shapes, overhanging surfaces and hollow features. This paper describes an approach to 3D print a structure using silicone elastomer and polylactide fiber (PLA) by employing a novel support material that is soluble in water. This support material is melted sugar which can easily be prepared at a low cost. Sugar is a carbohydrate, which is found naturally in plants such as sugarcane and sugar beets; therefore, it is completely organic and eco-friendly. As another advantage, the time for removing this material from the part is considerably less than other commercially available support materials and it can be removed easily by warm water without leaving any trace. Experiments were done using an inexpensive desktop 3D printer to fabricate complex structures for use in soft robots. The results envision that further development of this system would contribute to a method of fabrication of complex parts with lower cost yet high quality.
Temporal properties of material categorization and material rating: visual vs non-visual material features.

PubMed

Nagai, Takehiro; Matsushima, Toshiki; Koida, Kowa; Tani, Yusuke; Kitazaki, Michiteru; Nakauchi, Shigeki

2015-10-01

Humans can visually recognize material categories of objects, such as glass, stone, and plastic, easily. However, little is known about the kinds of surface quality features that contribute to such material class recognition. In this paper, we examine the relationship between perceptual surface features and material category discrimination performance for pictures of materials, focusing on temporal aspects, including reaction time and effects of stimulus duration. The stimuli were pictures of objects with an identical shape but made of different materials that could be categorized into seven classes (glass, plastic, metal, stone, wood, leather, and fabric). In a pre-experiment, observers rated the pictures on nine surface features, including visual (e.g., glossiness and transparency) and non-visual features (e.g., heaviness and warmness), on a 7-point scale. In the main experiments, observers judged whether two simultaneously presented pictures were classified as the same or different material category. Reaction times and effects of stimulus duration were measured. The results showed that visual feature ratings were correlated with material discrimination performance for short reaction times or short stimulus durations, while non-visual feature ratings were correlated only with performance for long reaction times or long stimulus durations. These results suggest that the mechanisms underlying visual and non-visual feature processing may differ in terms of processing time, although the cause is unclear. Visual surface features may mainly contribute to material recognition in daily life, while non-visual features may contribute only weakly, if at all. Copyright © 2014 Elsevier Ltd. All rights reserved.

A review of Arbuckle Group strata in Kansas from a sedimentologic perspective: Insights for future research from past and recent studies

USGS Publications Warehouse

Franseen, E.K.

2000-01-01

Arbuckle Group and equivalent-age rocks (Cambrian and Lower Ordovician) represent an important record of sediment deposition in the history of the North American continent and they contain important accumulations of hydrocarbons (oil and gas) and base metal deposits. This is true for Kansas as well where Arbuckle strata account for approximately 40% of the volume of produced petroleum and known reserves. However, in comparison to their counterparts in other areas, such as the Ellenburger and Knox, Arbuckle rocks in Kansas remain relatively understudied, especially with respect to sedimentology and diagenesis. The Arbuckle is present in the subsurface in most of Kansas and is absent only in areas of northeastern and northwestern Kansas, and over ancient uplifts and buried Precambrian highs. Arbuckle rocks thicken from north to south and are up to 1,390 feet in the southeastern corner of Kansas. Arbuckle Group and equivalent-age rocks from Kansas and surrounding areas are similar, consisting of platform deposits dominated by ramp-type subtidal to peritidal carbonates (mostly dolomitized) which can be subdivided into cycles, less than 0.5 m to 40 m thick, based on facies type and depositional patterns. Recent studies from central Kansas show that major depositional facies consist of coarse-grained packstones/ grainstones, fine-grained packstones/wackestones/mudstones, stromatolites-thrombolites, intraclastic conglomerate and breccia, and shale. In addition, secondary features include dolomitization, breccia, fracture, and conglomerate related to early subaerial exposure and later karst, burial or structural processes, silicification, and local mineralization. Arbuckle and equivalent strata in the Midcontinent were affected by prolonged subaerial exposure that began immediately after Arbuckle deposition, forming the sub-Tippecanoe to sub-Absaroka unconformity. Favorable reservoir qualities generally are thought to be related directly to basement structural elements and karstic features from the post-Arbuckle subaerial exposure event. Although most production in Kansas is from the top of the Arbuckle, some early and recent studies indicate that the Arbuckle is not a simple homogeneous reservoir, that complex vertical and lateral heterogeneities exist including both nonporous and porous horizons in the formation, and that high probability exist of locating additional oil with improved reservoir characterization. Although fracture and vuggy porosity contribute importantly to the production of Arbuckle strata, recent observations indicate a significant amount of porosity (about 50%) in many cores is controlled by depositional facies and dolomitization. Studies of Arbuckle and equivalent-age strata from other areas indicate that Arbuckle strata and diagenetic processes are complex and that porosity/permeability patterns are related to a number of processes. These studies underscore the importance of continued study of Arbuckle rocks in Kansas for improved reservoir characterization. Ongoing and future geologic studies of Arbuckle rocks in Kansas are being directed toward: (1) Continued sedimentologic, stratigraphic, and sequence stratigraphic analyses incorporating core, well log, and seismic data; (2) petrophysical studies. Initial studies indicate that core plug petrophysical properties are controlled by matrix grain size and that upscalling from plug to whole-core and drill-stem test data can identify and quantify the relative contribution of karstic, fracture and matrix porosity and permeability: (3) Regional and local structural analyses and mapping of the upper Arbuckle surface to provide more details on the contribution of structural features and karst paleogeomorphology to reservoir character; and (4) diagenetic and geochemical studies focusing especially on the timing of, and processes associated with, dolomitization and karstification events and their contributions to creating or occluding porosity.
Geologic Investigations in the Basin and Range of Nevada Using Skylab/EREP Data

NASA Technical Reports Server (NTRS)

Quade, J. G. (Principal Investigator); Trexler, D. T.

1975-01-01

The author has identified the following significant results. Working from the S190A photography at a scale of 1:702,000 and comparing the results with existing geologic maps has suggested that the larger scale structural features can be mapped and related to regional trends which provide an overall view not available at lower altitudes. All S190B in-house coverage was in stereo. The stereo capability was helpful in resolving problems relating to elevations and attitude of bedding, etc., but the greatest single contribution was the resolution capability.
The 13C nuclear magnetic resonance in graphite intercalation compounds

NASA Technical Reports Server (NTRS)

Tsang, T.; Resing, H. A.

1985-01-01

The (13)C NMR chemical shifts of graphite intercalation compounds were calculated. For acceptor types, the shifts come mainly from the paramagnetic (Ramsey) intra-atomic terms. They are related to the gross features of the two-dimensional band structures. The calculated anisotropy is about -140 ppm and is independent of the finer details such as charge transfer. For donor types, the carbon 2p pi orbitals are spin-polarized because of mixing with metal conduction electrons, thus there is an additional dipolar contribution which may be correlated with the electronic specific heat. The general agreement with experimental data is satisfactory.
C-13 nuclear magnetic resonance in graphite intercalation compounds

NASA Technical Reports Server (NTRS)

Tsang, T.; Resing, H. A.

1985-01-01

The C-13 NMR chemical shifts of graphite intercalation compounds have been calculated. For acceptor types, the shifts come mainly from the paramagnetic (Ramsey) intra-atomic terms. They are related to the gross features of the two-dimensional band structures. The calculated anisotropy is about - 140 ppm and is independent of the finer details such as charge transfer. For donor types, the carbon 2p pi orbitals are spin-polarized because of mixing with metal-conduction electrons, thus there is an additional dipolar contribution which may be correlated with the electronic specific heat. The general agreement with experimental data is satisfactory.
Discovering Jupiter. I. [state of knowledge with Pioneer 11 contributions

NASA Technical Reports Server (NTRS)

1976-01-01

The current state of knowledge regarding the planet Jupiter is examined, taking into account data obtained with the aid of the spacecraft Pioneer 11. A description is given of Jupiter's weather. The Pioneer 11 pictures show that the planet's banded cloud structure breaks down above 50 deg latitude, and turns into relatively small, mostly circular cloud features in the polar regions. Attention is given to Jupiter's heat balance, aspects of internal heat flow, questions of atmospheric circulation, the turbulence in Jupiter's atmosphere, the effects of coriolis forces, Jupiter's upper atmosphere, the Great Red Spot, and the Jovian magnetosphere and radiation belts.
Chromosome Territories

PubMed Central

Cremer, Thomas; Cremer, Marion

2010-01-01

Chromosome territories (CTs) constitute a major feature of nuclear architecture. In a brief statement, the possible contribution of nuclear architecture studies to the field of epigenomics is considered, followed by a historical account of the CT concept and the final compelling experimental evidence of a territorial organization of chromosomes in all eukaryotes studied to date. Present knowledge of nonrandom CT arrangements, of the internal CT architecture, and of structural interactions with other CTs is provided as well as the dynamics of CT arrangements during cell cycle and postmitotic terminal differentiation. The article concludes with a discussion of open questions and new experimental strategies to answer them. PMID:20300217
Automated recognition and characterization of solar active regions based on the SOHO/MDI images

NASA Technical Reports Server (NTRS)

Pap, J. M.; Turmon, M.; Mukhtar, S.; Bogart, R.; Ulrich, R.; Froehlich, C.; Wehrli, C.

1997-01-01

The first results of a new method to identify and characterize the various surface structures on the sun, which may contribute to the changes in solar total and spectral irradiance, are shown. The full disk magnetograms (1024 x 1024 pixels) of the Michelson Doppler Imager (MDI) experiment onboard SOHO are analyzed. Use of a Bayesian inference scheme allows objective, uniform, automated processing of a long sequence of images. The main goal is to identify the solar magnetic features causing irradiance changes. The results presented are based on a pilot time interval of August 1996.
On the design of a hierarchical SS7 network: A graph theoretical approach

NASA Astrophysics Data System (ADS)

Krauss, Lutz; Rufa, Gerhard

1994-04-01

This contribution is concerned with the design of Signaling System No. 7 networks based on graph theoretical methods. A hierarchical network topology is derived by combining the advantage of the hierarchical network structure with the realization of node disjoint routes between nodes of the network. By using specific features of this topology, we develop an algorithm to construct circle-free routing data and to assure bidirectionality also in case of failure situations. The methods described are based on the requirements that the network topology, as well as the routing data, may be easily changed.
Contribution of the mu loop to the structure and function of rat glutathione transferase M1-1

PubMed Central

Hearne, Jennifer L.; Colman, Roberta F.

2006-01-01

The “mu loop,” an 11-residue loop spanning amino acid residues 33–43, is a characteristic structural feature of the mu class of glutathione transferases. To assess the contribution of the mu loop to the structure and function of rat GST M1-1, amino acid residues 35–44 (35GDAPDYDRSQ44) were excised by deletion mutagenesis, resulting in the “Deletion Enzyme.” Kinetic studies reveal that the Km values of the Deletion Enzyme are markedly increased compared with those of the wild-type enzyme: 32-fold for 1-chloro-2,4-dinitrobenzene, 99-fold for glutathione, and 880-fold for monobromobimane, while the Vmax value for each substrate is increased only modestly. Results from experiments probing the structure of the Deletion Enzyme, in comparison with that of the wild-type enzyme, suggest that the secondary and quaternary structures have not been appreciably perturbed. Thermostability studies indicate that the Deletion Enzyme is as stable as the wild-type enzyme at 4°C and 10°C, but it rapidly loses activity at 25°C, unlike the wild-type enzyme. In the temperature range of 4°C through 25°C, the loss of activity of the Deletion Enzyme is not the result of a change in its structure, as determined by circular dichroism spectroscopy and sedimentation equilibrium centrifugation. Collectively, these results indicate that the mu loop is not essential for GST M1-1 to maintain its structure nor is it required for the enzyme to retain some catalytic activity. However, it is an important determinant of the enzyme's affinity for its substrates. PMID:16672236
Deciphering complex dynamics of water counteraction around secondary structural elements of allosteric protein complex: Case study of SAP-SLAM system in signal transduction cascade

NASA Astrophysics Data System (ADS)

Samanta, Sudipta; Mukherjee, Sanchita

2018-01-01

The first hydration shell of a protein exhibits heterogeneous behavior owing to several attributes, majorly local polarity and structural flexibility as revealed by solvation dynamics of secondary structural elements. We attempt to recognize the change in complex water counteraction generated due to substantial alteration in flexibility during protein complex formation. The investigation is carried out with the signaling lymphocytic activation molecule (SLAM) family of receptors, expressed by an array of immune cells, and interacting with SLAM-associated protein (SAP), composed of one SH2 domain. All atom molecular dynamics simulations are employed to the aqueous solutions of free SAP and SLAM-peptide bound SAP. We observed that water dynamics around different secondary structural elements became highly affected as well as nicely correlated with the SLAM-peptide induced change in structural rigidity obtained by thermodynamic quantification. A few instances of contradictory dynamic features of water to the change in structural flexibility are explained by means of occluded polar residues by the peptide. For βD, EFloop, and BGloop, both structural flexibility and solvent accessibility of the residues confirm the obvious contribution. Most importantly, we have quantified enhanced restriction in water dynamics around the second Fyn-binding site of the SAP due to SAP-SLAM complexation, even prior to the presence of Fyn. This observation leads to a novel argument that SLAM induced more restricted water molecules could offer more water entropic contribution during the subsequent Fyn binding and provide enhanced stability to the SAP-Fyn complex in the signaling cascade. Finally, SLAM induced water counteraction around the second binding site of the SAP sheds light on the allosteric property of the SAP, which becomes an integral part of the underlying signal transduction mechanism.
Deciphering complex dynamics of water counteraction around secondary structural elements of allosteric protein complex: Case study of SAP-SLAM system in signal transduction cascade.

PubMed

Samanta, Sudipta; Mukherjee, Sanchita

2018-01-28

The first hydration shell of a protein exhibits heterogeneous behavior owing to several attributes, majorly local polarity and structural flexibility as revealed by solvation dynamics of secondary structural elements. We attempt to recognize the change in complex water counteraction generated due to substantial alteration in flexibility during protein complex formation. The investigation is carried out with the signaling lymphocytic activation molecule (SLAM) family of receptors, expressed by an array of immune cells, and interacting with SLAM-associated protein (SAP), composed of one SH2 domain. All atom molecular dynamics simulations are employed to the aqueous solutions of free SAP and SLAM-peptide bound SAP. We observed that water dynamics around different secondary structural elements became highly affected as well as nicely correlated with the SLAM-peptide induced change in structural rigidity obtained by thermodynamic quantification. A few instances of contradictory dynamic features of water to the change in structural flexibility are explained by means of occluded polar residues by the peptide. For βD, EFloop, and BGloop, both structural flexibility and solvent accessibility of the residues confirm the obvious contribution. Most importantly, we have quantified enhanced restriction in water dynamics around the second Fyn-binding site of the SAP due to SAP-SLAM complexation, even prior to the presence of Fyn. This observation leads to a novel argument that SLAM induced more restricted water molecules could offer more water entropic contribution during the subsequent Fyn binding and provide enhanced stability to the SAP-Fyn complex in the signaling cascade. Finally, SLAM induced water counteraction around the second binding site of the SAP sheds light on the allosteric property of the SAP, which becomes an integral part of the underlying signal transduction mechanism.
Crystal structure of the alkaline proteinase Savinase from Bacillus lentus at 1.4 A resolution.

PubMed

Betzel, C; Klupsch, S; Papendorf, G; Hastrup, S; Branner, S; Wilson, K S

1992-01-20

Savinase (EC3.4.21.14) is secreted by the alkalophilic bacterium Bacillus lentus and is a representative of that subgroup of subtilisin enzymes with maximum stability in the pH range 7 to 10 and high activity in the range 8 to 12. It is therefore of major industrial importance for use in detergents. The crystal structure of the native form of Savinase has been refined using X-ray diffraction data to 1.4 A resolution. The starting model was that of subtilisin Carlsberg. A comparison to the structures of the closely related subtilisins Carlsberg and BPN' and to the more distant thermitase and proteinase K is presented. The structure of Savinase is very similar to those of homologous Bacillus subtilisins. There are two calcium ions in the structure, equivalent to the strong and the weak calcium-binding sites in subtilisin Carlsberg and subtilisin BPN', well known for their stabilizing effect on the subtilisins. The structure of Savinase shows novel features that can be related to its stability and activity. The relatively high number of salt bridges in Savinase is likely to contribute to its high thermal stability. The non-conservative substitutions and deletions in the hydrophobic binding pocket S1 result in the most significant structural differences from the other subtilisins. The different composition of the S1 binding loop as well as the more hydrophobic character of the substrate-binding region probably contribute to the alkaline activity profile of the enzyme. The model of Savinase contains 1880 protein atoms, 159 water molecules and two calcium ions. The crystallographic R-factor [formula; see text].
Soil-pipe interaction modeling for pipe behavior prediction with super learning based methods

NASA Astrophysics Data System (ADS)

Shi, Fang; Peng, Xiang; Liu, Huan; Hu, Yafei; Liu, Zheng; Li, Eric

2018-03-01

Underground pipelines are subject to severe distress from the surrounding expansive soil. To investigate the structural response of water mains to varying soil movements, field data, including pipe wall strains in situ soil water content, soil pressure and temperature, was collected. The research on monitoring data analysis has been reported, but the relationship between soil properties and pipe deformation has not been well-interpreted. To characterize the relationship between soil property and pipe deformation, this paper presents a super learning based approach combining feature selection algorithms to predict the water mains structural behavior in different soil environments. Furthermore, automatic variable selection method, e.i. recursive feature elimination algorithm, were used to identify the critical predictors contributing to the pipe deformations. To investigate the adaptability of super learning to different predictive models, this research employed super learning based methods to three different datasets. The predictive performance was evaluated by R-squared, root-mean-square error and mean absolute error. Based on the prediction performance evaluation, the superiority of super learning was validated and demonstrated by predicting three types of pipe deformations accurately. In addition, a comprehensive understand of the water mains working environments becomes possible.
Osteonic organization of limb bones in mammals, including humans, and birds: a preliminary study.

PubMed

Castrogiovanni, Paola; Imbesi, Rosa; Fisichella, Marco; Mazzone, Venera

2011-01-01

As it is well known, bone tissue is characterized by a calcified extracellular matrix which makes this tissue suitable to support the body and protect the inner organs. Lamellar bone tissue is organized in lamellae, 3-7 microm in thickness, and arranged concentrically around vascular channels: the basic structure in this type of organization is called Haversian system or osteon and the diameter of osteons depends on the number of lamellae. Shape and regional density of osteons are related to the bone segment and the specific functional requirements to meet. Aim of this study is to correlate the compact bone tissue microstructure in various classes of mammals, including humans, and birds in order to find an adequate identification key. The results of our study show that in bone tissue samples from various classes of mammals, including humans, and birds the osteonic structure shows peculiar features, often depending on the rate of bone remodelling, different in different animal species. We conclude that a careful microscopic analysis of bone tissue and the characterization of distinctive osteonic features could give a major contribution to forensic medicine to obtain a more reliable recognition of bone findings.
Study of MoVO(y) (y = 2-5) anion and neutral clusters using anion photoelectron spectroscopy and density functional theory calculations.

PubMed

Mann, Jennifer E; Rothgeb, David W; Waller, Sarah E; Jarrold, Caroline Chick

2010-10-28

The vibrationally resolved anion photoelectron (PE) spectra of MoVO(y)(-) (y = 2 - 5) metal suboxide clusters are presented and analyzed in the context of density functional theory (DFT) calculations. The electronically congested spectra reflect an increase in cluster electron affinity with increasing oxidation state. Ion beam hole-burning results reveal the features in the PE spectra of MoVO(2)(-) and MoVO(4)(-) are a result of only one anion isomer, while at least two isomers contribute to electronic structure observed in the PE spectrum of MoVO(3)(-). Spectral features of the binary systems are compared to their pure analogs, Mo(2)O(y) and V(2)O(y). An attempt to characterize the anion and neutral electronic and molecular structures is made by comparison with results from DFT calculations. However, reconciliation between the cluster spectra and the calculated spectroscopic parameters is not as straightforward as in previous studies on similar systems (Yoder, B. L.; Maze, J. T.; Raghavachari, K.; Jarrold, C. C. J. Chem. Phys. 2005, 122, 094313 and Mayhall, N. J.; Rothgeb, D. W.; Hossain, E.; Raghavachari, K.; Jarrold, C. C. J. Chem. Phys. 2009, 130, 124313).
Cooperativity among Short Amyloid Stretches in Long Amyloidogenic Sequences

PubMed Central

He, Zhisong; Shi, Xiaohe; Feng, Kaiyan; Ma, Buyong; Cai, Yu-Dong

2012-01-01

Amyloid fibrillar aggregates of polypeptides are associated with many neurodegenerative diseases. Short peptide segments in protein sequences may trigger aggregation. Identifying these stretches and examining their behavior in longer protein segments is critical for understanding these diseases and obtaining potential therapies. In this study, we combined machine learning and structure-based energy evaluation to examine and predict amyloidogenic segments. Our feature selection method discovered that windows consisting of long amino acid segments of ∼30 residues, instead of the commonly used short hexapeptides, provided the highest accuracy. Weighted contributions of an amino acid at each position in a 27 residue window revealed three cooperative regions of short stretch, resemble the β-strand-turn-β-strand motif in A-βpeptide amyloid and β-solenoid structure of HET-s(218–289) prion (C). Using an in-house energy evaluation algorithm, the interaction energy between two short stretches in long segment is computed and incorporated as an additional feature. The algorithm successfully predicted and classified amyloid segments with an overall accuracy of 75%. Our study revealed that genome-wide amyloid segments are not only dependent on short high propensity stretches, but also on nearby residues. PMID:22761773
One Shot Detection with Laplacian Object and Fast Matrix Cosine Similarity.

PubMed

Biswas, Sujoy Kumar; Milanfar, Peyman

2016-03-01

One shot, generic object detection involves searching for a single query object in a larger target image. Relevant approaches have benefited from features that typically model the local similarity patterns. In this paper, we combine local similarity (encoded by local descriptors) with a global context (i.e., a graph structure) of pairwise affinities among the local descriptors, embedding the query descriptors into a low dimensional but discriminatory subspace. Unlike principal components that preserve global structure of feature space, we actually seek a linear approximation to the Laplacian eigenmap that permits us a locality preserving embedding of high dimensional region descriptors. Our second contribution is an accelerated but exact computation of matrix cosine similarity as the decision rule for detection, obviating the computationally expensive sliding window search. We leverage the power of Fourier transform combined with integral image to achieve superior runtime efficiency that allows us to test multiple hypotheses (for pose estimation) within a reasonably short time. Our approach to one shot detection is training-free, and experiments on the standard data sets confirm the efficacy of our model. Besides, low computation cost of the proposed (codebook-free) object detector facilitates rather straightforward query detection in large data sets including movie videos.
Batch process fault detection and identification based on discriminant global preserving kernel slow feature analysis.

PubMed

Zhang, Hanyuan; Tian, Xuemin; Deng, Xiaogang; Cao, Yuping

2018-05-16

As an attractive nonlinear dynamic data analysis tool, global preserving kernel slow feature analysis (GKSFA) has achieved great success in extracting the high nonlinearity and inherently time-varying dynamics of batch process. However, GKSFA is an unsupervised feature extraction method and lacks the ability to utilize batch process class label information, which may not offer the most effective means for dealing with batch process monitoring. To overcome this problem, we propose a novel batch process monitoring method based on the modified GKSFA, referred to as discriminant global preserving kernel slow feature analysis (DGKSFA), by closely integrating discriminant analysis and GKSFA. The proposed DGKSFA method can extract discriminant feature of batch process as well as preserve global and local geometrical structure information of observed data. For the purpose of fault detection, a monitoring statistic is constructed based on the distance between the optimal kernel feature vectors of test data and normal data. To tackle the challenging issue of nonlinear fault variable identification, a new nonlinear contribution plot method is also developed to help identifying the fault variable after a fault is detected, which is derived from the idea of variable pseudo-sample trajectory projection in DGKSFA nonlinear biplot. Simulation results conducted on a numerical nonlinear dynamic system and the benchmark fed-batch penicillin fermentation process demonstrate that the proposed process monitoring and fault diagnosis approach can effectively detect fault and distinguish fault variables from normal variables. Copyright © 2018 ISA. Published by Elsevier Ltd. All rights reserved.
The composition of Martian aeolian sands: Thermal emissivity from Viking IRTM observations

NASA Technical Reports Server (NTRS)

Edgett, Kenneth S.; Christensen, Philip R.

1992-01-01

Aeolian sands provide excellent surfaces for the remote determination of the mineralogic composition of Martian materials, because such deposits consist of relatively well-sorted, uniform particle sizes and might consist of chemically unaltered, primary mineral grains derived from bedrock. Dark features on the floors of Martian craters are controlled by aeolian processes and many consist largely of unconsolidated, windblown sand. Measurement of the thermal emissivity of geologic materials provides a way to identify mid-infrared absorption bands, the strength and positions of which vary with mineral structure and composition. The Viking Infrared Thermal Mapper (IRTM) had four surface-sensing mid-IR bands, three of which, the 7, 9, and 11 micron channels, correspond to absorption features characteristic of carbonates, sialic, and mafic minerals, respectively. In this study, the highest quality IRTM data were constrained so as to avoid the effects of atmospheric dust, clouds, surface frosts, and particle size variations (the latter using data obtained between 7 and 9 H, and they were selected for dark intracrater features such that only data taken directly from the dark feature were used, so as to avoid thermal contributions from adjacent but unrelated materials. Three-point emissivity spectra of Martian dart intracrater features were compared with laboratory emission spectra of minerals and terrestrial aeolian sands convolved using the IRTM response function to the four IRTM spectral channels.
Cracks in the palisade cuticle of soybean seed coats correlate with their permeability to water.

PubMed

Ma, Fengshan; Cholewa, Ewa; Mohamed, Tasneem; Peterson, Carol A; Gijzen, Mark

2004-08-01

Soybean (Glycine max) is among the many legumes that are well known for 'hardseededness'. This feature can be beneficial for long-term seed survival, but is undesirable for the food processing industry. There is substantial disagreement concerning the mechanisms and related structures that control the permeability properties of soybean seed coats. In this work, the structural component that controls water entry into the seed is identified. Six soybean cultivars were tested for their seed coat permeabilities to water. To identify the structural feature(s) that may contribute to the determination of these permeabilities, fluorescent tracer dyes, and light and electron microscopic techniques were used. The cultivar 'Tachanagaha' has the most permeable seed coat, 'OX 951' the least permeable seed coat, and the permeabilities of the rest ('Harovinton', 'Williams', 'Clark L 67-3469', and 'Harosoy 63') are intermediate. All seeds have surface deposits, depressions, a light line, and a cuticle about 0.2 microm thick overlaying the palisade layer. In permeable cultivars the cuticle tends to break, whereas in impermeable seeds of 'OX 951' it remains intact. In the case of permeable seed coats, the majority of the cracks are from 1 to 5 micro m wide and from 20 to 200 micro m long, and occur more frequently on the dorsal side than in other regions of the seed coat, a position that correlates with the site of initial water uptake. The cuticle of the palisade layer is the key factor that determines the permeability property of a soybean seed coat. The cuticle of a permeable seed coat is mechanically weak and develops small cracks through which water can pass. The cuticle of an impermeable seed coat is mechanically strong and does not crack under normal circumstances.

Si K EDGE STRUCTURE AND VARIABILITY IN GALACTIC X-RAY BINARIES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schulz, Norbert S.; Corrales, Lia; Canizares, Claude R.

2016-08-10

We survey the Si K edge structure in various absorbed Galactic low-mass X-ray binaries (LMXBs) to study states of silicon in the inter- and circum-stellar medium. The bulk of these LMXBs lie toward the Galactic bulge region and all have column densities above 10{sup 22} cm{sup −2}. The observations were performed using the Chandra High Energy Transmission Grating Spectrometer. The Si K edge in all sources appears at an energy value of 1844 ± 0.001 eV. The edge exhibits significant substructure that can be described by a near edge absorption feature at 1849 ± 0.002 eV and a far edgemore » absorption feature at 1865 ± 0.002 eV. Both of these absorption features appear variable with equivalent widths up to several mÅ. We can describe the edge structure using several components: multiple edge functions, near edge absorption excesses from silicates in dust form, signatures from X-ray scattering optical depths, and a variable warm absorber from ionized atomic silicon. The measured optical depths of the edges indicate much higher values than expected from atomic silicon cross sections and interstellar medium abundances, and they appear consistent with predictions from silicate X-ray absorption and scattering. A comparison with models also indicates a preference for larger dust grain sizes. In many cases, we identify Si xiii resonance absorption and determine ionization parameters between log ξ = 1.8 and 2.8 and turbulent velocities between 300 and 1000 km s{sup −1}. This places the warm absorber in close vicinity of the X-ray binaries. In some data, we observe a weak edge at 1.840 keV, potentially from a lesser contribution of neutral atomic silicon.« less
In silico design of ligand triggered RNA switches.

PubMed

Findeiß, Sven; Hammer, Stefan; Wolfinger, Michael T; Kühnl, Felix; Flamm, Christoph; Hofacker, Ivo L

2018-04-13

This contribution sketches a work flow to design an RNA switch that is able to adapt two structural conformations in a ligand-dependent way. A well characterized RNA aptamer, i.,e., knowing its K d and adaptive structural features, is an essential ingredient of the described design process. We exemplify the principles using the well-known theophylline aptamer throughout this work. The aptamer in its ligand-binding competent structure represents one structural conformation of the switch while an alternative fold that disrupts the binding-competent structure forms the other conformation. To keep it simple we do not incorporate any regulatory mechanism to control transcription or translation. We elucidate a commonly used design process by explicitly dissecting and explaining the necessary steps in detail. We developed a novel objective function which specifies the mechanistics of this simple, ligand-triggered riboswitch and describe an extensive in silico analysis pipeline to evaluate important kinetic properties of the designed sequences. This protocol and the developed software can be easily extended or adapted to fit novel design scenarios and thus can serve as a template for future needs. Copyright © 2018. Published by Elsevier Inc.
First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: novel hydrogen storage material.

PubMed

Reshak, Ali H; Shalaginov, Mikhail Y; Saeed, Yasir; Kityk, I V; Auluck, S

2011-03-31

We report a first-principles study of structural and phase stability in three different structures of perovskite-types KMgH(3) according to H position. While electronic and optical properties were measured only for stable perovskite-type KMgH(3), our calculated structural parameters are found in good agreement with experiment and other theoretical results. We also study the electronic charge density space distribution contours in the (200), (101), and (100) crystallographic planes, which gives better insight picture of chemical bonding between K-H, K-Mg-H, and Mg-H. Moreover, we have calculated the electronic band structure dispersion, total, and partial density of electron states to study the band gap origin and the contribution of s-band of H, s and p-band of Mg in the valence band, and d-band of K in the conduction band. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients, optical conductivities, and loss functions of stable KMgH(3) were calculated for photon energies up to 40 eV.
Structural Influence on the Dominance of Virus-Specific CD4 T Cell Epitopes in Zika Virus Infection.

PubMed

Koblischke, Maximilian; Stiasny, Karin; Aberle, Stephan W; Malafa, Stefan; Tschouchnikas, Georgios; Schwaiger, Julia; Kundi, Michael; Heinz, Franz X; Aberle, Judith H

2018-01-01

Zika virus (ZIKV) has recently caused explosive outbreaks in Pacific islands, South- and Central America. Like with other flaviviruses, protective immunity is strongly dependent on potently neutralizing antibodies (Abs) directed against the viral envelope protein E. Such Ab formation is promoted by CD4 T cells through direct interaction with B cells that present epitopes derived from E or other structural proteins of the virus. Here, we examined the extent and epitope dominance of CD4 T cell responses to capsid (C) and envelope proteins in Zika patients. All patients developed ZIKV-specific CD4 T cell responses, with substantial contributions of C and E. In both proteins, immunodominant epitopes clustered at sites that are structurally conserved among flaviviruses but have highly variable sequences, suggesting a strong impact of protein structural features on immunodominant CD4 T cell responses. Our data are particularly relevant for designing flavivirus vaccines and their evaluation in T cell assays and provide insights into the importance of viral protein structure for epitope selection and antigenicity.
Coenzyme B12 synthesis as a baseline to study metabolite contribution of animal microbiota.

PubMed

Danchin, Antoine; Braham, Sherazade

2017-07-01

Microbial communities thrive in a number of environments. Exploration of their microbiomes - their global genome - may reveal metabolic features that contribute to the development and welfare of their hosts, or chemical cleansing of environments. Yet we often lack final demonstration of their causal role in features of interest. The reason is that we do not have proper baselines that we could use to monitor how microbiota cope with key metabolites in the hosting environment. Here, focusing on animal gut microbiota, we describe the fate of cobalamins - metabolites of the B12 coenzyme family - that are essential for animals but synthesized only by prokaryotes. Microbiota produce the vitamin used in a variety of animals (and in algae). Coprophagy plays a role in its management. For coprophobic man, preliminary observations suggest that the gut microbial production of vitamin B12 plays only a limited role. By contrast, the vitamin is key for structuring microbiota. This implies that it is freely available in the environment. This can only result from lysis of the microbes that make it. A consequence for biotechnology applications is that, if valuable for their host, B12-producing microbes should be sensitive to bacteriophages and colicins, or make spores. © 2017 The Authors. Microbial Biotechnology published by John Wiley & Sons Ltd and Society for Applied Microbiology.
Analysis of vibration frequencies of uranyl ion in complexes with neutral bases (in Russian)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kobets, L.V.; Umreiko, D.S.

1986-12-01

It has been shown that any estimate of the changes in vibration frequencies of UO/sub 2//sup 2 +/ applies only to the series of isostructural compounds with similar stoichiometry. Either the same values of stretching vibration frequencies of uranyl correspond to complexes with ligands that have different donor abilities, or changes in these frequencies are not great and do not reflect the real increase in the donor ability of the bases with respect to proton-containing acceptors. When the acido ligands are replaced or the stoichiometry of the complexes is changed, no correlations can be carried out, since, besides the basicitiesmore » of donors, other parameters such as the dentateness of the ligand, and hence the symmetry and the structure of the compound, are also varied. In this paper, the authors evaluate the contributions of the ligands to the shift of the vibration frequencies of uranyl that have been made and do not take into account the characteristic features of the compounds which therefore led to very different values of the contributions for one and the same ligand in different compounds. To evaluate the shifts produced by the ligands, the value of 1065 cm/sup -1/ was taken as the vibration frequency of a hypothetical fee uranyl ion, not perturbed by bonds with equatorial ligands. The authors also evaluate the contributions of ions able to form polymer structures.« less
[History of Brazil's tobacco control policy from 1986 to 2016].

PubMed

Portes, Leonardo Henriques; Machado, Cristiani Vieira; Turci, Silvana Rubano Barretto

2018-02-19

This study analyzes Brazil's tobacco control policy from 1986 to 2016, seeking to describe the policy's history and discuss its achievements, limits, and challenges. The study adopted a political economics approach and contributions from public policy analysis. Data were based on a search of the literature, documents, and secondary sources and semi-structured interviews with stakeholders involved in the policy. Factors related to the domestic and international contexts, the political process, and the policy's content influenced the institutional characteristics of tobacco control in the country. The study emphasizes the consolidation of Brazil's social rejection of smoking, government structuring of the policy, action by civil society, and Brazil's prestige in the international scenario. Inter-sector tobacco control measures like price and tax increases on cigarettes, the promotion of smoke-free environments, and the enforcement of health warnings contributed to the important reduction in prevalence of smoking. Implementation of the World Health Organization Framework Convention on Tobacco Control in Brazil, beginning in 2006, contributed to the expansion and consolidation of the national policy. However, tobacco-related economic interests limited the implementation of some strategic measures. The challenges feature the medium- and long-term sustainability of tobacco control and the solution to barriers involving crop diversification on current tobacco-growing areas, the fight against the illegal cigarette trade, and interference in the policy by the tobacco industry.
Hot Rolling Scrap Reduction through Edge Cracking and Surface Defects Control

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beaudoin, Armand

2016-05-29

The design of future aircraft must address the combined demands for fuel efficiency, reduced emissions and lower operating costs. One contribution to these goals is weight savings through the development of new alloys and design techniques for airframe structures. This research contributes to the light-weighting through fabrication of monolithic components from advanced aluminum alloys by making a link between alloy processing history and in-service performance. Specifically, this research demonstrates the link between growing cracks with features of the alloy microstructure that follow from thermo-mechanical processing. This is achieved through a computer model of crack deviation. The model is validated againstmore » experimental data from production scale aluminum alloy plate, and demonstration of the effect of changes in processing history on crack growth is made. The model is cast in the open-source finite element code WARP3D, which is freely downloadable and well documented. This project provides benefit along several avenues. First, the technical contribution of the computer model offers the materials engineer a critical means of providing guidance both upstream, to process tuning to achieve optimal properties, and downstream, to enhance fault tolerance. Beyond the fuel savings and emissions reduction inherent in the light-weighting of aircraft structures, improved fault tolerance addresses demands for longer inspection intervals over baseline, and a lower life cycle cost.« less
Chinese wine classification system based on micrograph using combination of shape and structure features

NASA Astrophysics Data System (ADS)

Wan, Yi

2011-06-01

Chinese wines can be classification or graded by the micrographs. Micrographs of Chinese wines show floccules, stick and granule of variant shape and size. Different wines have variant microstructure and micrographs, we study the classification of Chinese wines based on the micrographs. Shape and structure of wines' particles in microstructure is the most important feature for recognition and classification of wines. So we introduce a feature extraction method which can describe the structure and region shape of micrograph efficiently. First, the micrographs are enhanced using total variation denoising, and segmented using a modified Otsu's method based on the Rayleigh Distribution. Then features are extracted using proposed method in the paper based on area, perimeter and traditional shape feature. Eight kinds total 26 features are selected. Finally, Chinese wine classification system based on micrograph using combination of shape and structure features and BP neural network have been presented. We compare the recognition results for different choices of features (traditional shape features or proposed features). The experimental results show that the better classification rate have been achieved using the combinational features proposed in this paper.
Antecedents of CIOs' Innovation Capability in Hospitals: Results of an Empirical Study.

PubMed

Liebe, Jan-David; Esdar, Moritz; Thye, Johannes; Hübner, Ursula

2017-01-01

CIOs' innovation capability is regarded as a precondition of successful HIT adoption in hospitals. Based on the data of 142 CIOs, this study aimed at identifying antecedents of perceived innovation capability. Eight features describing the status quo of the hospital IT management (e.g. use of IT governance frameworks), four features of the hospital structure (e.g. functional diversification) and four CIO characteristics (e.g. duration of employment) were tested as potential antecedents in an exploratory stepwise regression approach. Perceived innovation capability in its entirety and its three sub-dimensions served as criterion. The results show that CIOs' perceived innovation capability could be explained significantly (R²=0.34) and exclusively by facts that described the degree of formalism and structure of IT management in a hospital, e.g. intensive and formalised strategic communication, the existence of an IT strategy and the use of IT governance frameworks. Breaking down innovation capability into its constituents revealed that "innovative organisational culture" contributed to a large extent (R²=0.26) to the overall result sharing several predictors. In contrast, "intrapreneurial personality" (R²=0.11) and "openness towards users" (R²=0.18) could be predicted less well. These results hint at the relationship between working in a well-structured, formalised and strategy oriented environment and the overall feeling of being capable to promote IT innovation.
Improved data visualization techniques for analyzing macromolecule structural changes.

PubMed

Kim, Jae Hyun; Iyer, Vidyashankara; Joshi, Sangeeta B; Volkin, David B; Middaugh, C Russell

2012-10-01

The empirical phase diagram (EPD) is a colored representation of overall structural integrity and conformational stability of macromolecules in response to various environmental perturbations. Numerous proteins and macromolecular complexes have been analyzed by EPDs to summarize results from large data sets from multiple biophysical techniques. The current EPD method suffers from a number of deficiencies including lack of a meaningful relationship between color and actual molecular features, difficulties in identifying contributions from individual techniques, and a limited ability to be interpreted by color-blind individuals. In this work, three improved data visualization approaches are proposed as techniques complementary to the EPD. The secondary, tertiary, and quaternary structural changes of multiple proteins as a function of environmental stress were first measured using circular dichroism, intrinsic fluorescence spectroscopy, and static light scattering, respectively. Data sets were then visualized as (1) RGB colors using three-index EPDs, (2) equiangular polygons using radar charts, and (3) human facial features using Chernoff face diagrams. Data as a function of temperature and pH for bovine serum albumin, aldolase, and chymotrypsin as well as candidate protein vaccine antigens including a serine threonine kinase protein (SP1732) and surface antigen A (SP1650) from S. pneumoniae and hemagglutinin from an H1N1 influenza virus are used to illustrate the advantages and disadvantages of each type of data visualization technique. Copyright © 2012 The Protein Society.
Improved data visualization techniques for analyzing macromolecule structural changes

PubMed Central

Kim, Jae Hyun; Iyer, Vidyashankara; Joshi, Sangeeta B; Volkin, David B; Middaugh, C Russell

2012-01-01

The empirical phase diagram (EPD) is a colored representation of overall structural integrity and conformational stability of macromolecules in response to various environmental perturbations. Numerous proteins and macromolecular complexes have been analyzed by EPDs to summarize results from large data sets from multiple biophysical techniques. The current EPD method suffers from a number of deficiencies including lack of a meaningful relationship between color and actual molecular features, difficulties in identifying contributions from individual techniques, and a limited ability to be interpreted by color-blind individuals. In this work, three improved data visualization approaches are proposed as techniques complementary to the EPD. The secondary, tertiary, and quaternary structural changes of multiple proteins as a function of environmental stress were first measured using circular dichroism, intrinsic fluorescence spectroscopy, and static light scattering, respectively. Data sets were then visualized as (1) RGB colors using three-index EPDs, (2) equiangular polygons using radar charts, and (3) human facial features using Chernoff face diagrams. Data as a function of temperature and pH for bovine serum albumin, aldolase, and chymotrypsin as well as candidate protein vaccine antigens including a serine threonine kinase protein (SP1732) and surface antigen A (SP1650) from S. pneumoniae and hemagglutinin from an H1N1 influenza virus are used to illustrate the advantages and disadvantages of each type of data visualization technique. PMID:22898970
Impact of mutations on the allosteric conformational equilibrium

PubMed Central

Weinkam, Patrick; Chen, Yao Chi; Pons, Jaume; Sali, Andrej

2012-01-01

Allostery in a protein involves effector binding at an allosteric site that changes the structure and/or dynamics at a distant, functional site. In addition to the chemical equilibrium of ligand binding, allostery involves a conformational equilibrium between one protein substate that binds the effector and a second substate that less strongly binds the effector. We run molecular dynamics simulations using simple, smooth energy landscapes to sample specific ligand-induced conformational transitions, as defined by the effector-bound and unbound protein structures. These simulations can be performed using our web server: http://salilab.org/allosmod/. We then develop a set of features to analyze the simulations and capture the relevant thermodynamic properties of the allosteric conformational equilibrium. These features are based on molecular mechanics energy functions, stereochemical effects, and structural/dynamic coupling between sites. Using a machine-learning algorithm on a dataset of 10 proteins and 179 mutations, we predict both the magnitude and sign of the allosteric conformational equilibrium shift by the mutation; the impact of a large identifiable fraction of the mutations can be predicted with an average unsigned error of 1 kBT. With similar accuracy, we predict the mutation effects for an 11th protein that was omitted from the initial training and testing of the machine-learning algorithm. We also assess which calculated thermodynamic properties contribute most to the accuracy of the prediction. PMID:23228330
Structural insights into the interaction of human IgG1 with FcγRI: no direct role of glycans in binding

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oganesyan, Vaheh, E-mail: oganesyanv@medimmune.com; Mazor, Yariv; Yang, Chunning

In an effort to identify the critical structural features responsible for the high-affinity interaction of IgG1 Fc with FcγRI, the structure of the corresponding complex was solved at a resolution of 2.4 Å. The three-dimensional structure of a human IgG1 Fc fragment bound to wild-type human FcγRI is reported. The structure of the corresponding complex was solved at a resolution of 2.4 Å using molecular replacement; this is the highest resolution achieved for an unmutated FcγRI molecule. This study highlights the critical structural and functional role played by the second extracellular subdomain of FcγRI. It also explains the long-known majormore » energetic contribution of the Fc ‘LLGG’ motif at positions 234–237, and particularly of Leu235, via a ‘lock-and-key’ mechanism. Finally, a previously held belief is corrected and a differing view is offered on the recently proposed direct role of Fc carbohydrates in the corresponding interaction. Structural evidence is provided that such glycan-related effects are strictly indirect.« less
Structural features that predict real-value fluctuations of globular proteins.

PubMed

Jamroz, Michal; Kolinski, Andrzej; Kihara, Daisuke

2012-05-01

It is crucial to consider dynamics for understanding the biological function of proteins. We used a large number of molecular dynamics (MD) trajectories of nonhomologous proteins as references and examined static structural features of proteins that are most relevant to fluctuations. We examined correlation of individual structural features with fluctuations and further investigated effective combinations of features for predicting the real value of residue fluctuations using the support vector regression (SVR). It was found that some structural features have higher correlation than crystallographic B-factors with fluctuations observed in MD trajectories. Moreover, SVR that uses combinations of static structural features showed accurate prediction of fluctuations with an average Pearson's correlation coefficient of 0.669 and a root mean square error of 1.04 Å. This correlation coefficient is higher than the one observed in predictions by the Gaussian network model (GNM). An advantage of the developed method over the GNMs is that the former predicts the real value of fluctuation. The results help improve our understanding of relationships between protein structure and fluctuation. Furthermore, the developed method provides a convienient practial way to predict fluctuations of proteins using easily computed static structural features of proteins. Copyright © 2012 Wiley Periodicals, Inc.
Structural features that predict real-value fluctuations of globular proteins

PubMed Central

Jamroz, Michal; Kolinski, Andrzej; Kihara, Daisuke

2012-01-01

It is crucial to consider dynamics for understanding the biological function of proteins. We used a large number of molecular dynamics trajectories of non-homologous proteins as references and examined static structural features of proteins that are most relevant to fluctuations. We examined correlation of individual structural features with fluctuations and further investigated effective combinations of features for predicting the real-value of residue fluctuations using the support vector regression. It was found that some structural features have higher correlation than crystallographic B-factors with fluctuations observed in molecular dynamics trajectories. Moreover, support vector regression that uses combinations of static structural features showed accurate prediction of fluctuations with an average Pearson’s correlation coefficient of 0.669 and a root mean square error of 1.04 Å. This correlation coefficient is higher than the one observed for the prediction by the Gaussian network model. An advantage of the developed method over the Gaussian network models is that the former predicts the real-value of fluctuation. The results help improve our understanding of relationships between protein structure and fluctuation. Furthermore, the developed method provides a convienient practial way to predict fluctuations of proteins using easily computed static structural features of proteins. PMID:22328193
Three-dimensional structure-activity relationship modeling of cocaine binding to two monoclonal antibodies by comparative molecular field analysis.

PubMed

Paula, Stefan; Tabet, Michael R; Keenan, Susan M; Welsh, William J; Ball, W James

2003-01-17

Successful immunotherapy of cocaine addiction and overdoses requires cocaine-binding antibodies with specific properties, such as high affinity and selectivity for cocaine. We have determined the affinities of two cocaine-binding murine monoclonal antibodies (mAb: clones 3P1A6 and MM0240PA) for cocaine and its metabolites by [3H]-radioligand binding assays. mAb 3P1A6 (K(d) = 0.22 nM) displayed a 50-fold higher affinity for cocaine than mAb MM0240PA (K(d) = 11 nM) and also had a greater specificity for cocaine. For the systematic exploration of both antibodies' binding specificities, we used a set of approximately 35 cocaine analogues as structural probes by determining their relative binding affinities (RBAs) using an enzyme-linked immunosorbent competition assay. Three-dimensional quantitative structure-activity relationship (3D-QSAR) models on the basis of comparative molecular field analysis (CoMFA) techniques correlated the binding data with structural features of the ligands. The analysis indicated that despite the mAbs' differing specificities for cocaine, the relative contributions of the steric (approximately 80%) and electrostatic (approximately 20%) field interactions to ligand-binding were similar. Generated three-dimensional CoMFA contour plots then located the specific regions about cocaine where the ligand/receptor interactions occurred. While the overall binding patterns of the two mAbs had many features in common, distinct differences were observed about the phenyl ring and the methylester group of cocaine. Furthermore, using previously published data, a 3D-QSAR model was developed for cocaine binding to the dopamine reuptake transporter (DAT) that was compared to the mAb models. Although the relative steric and electrostatic field contributions were similar to those of the mAbs, the DAT cocaine-binding site showed a preference for negatively charged ligands. Besides establishing molecular level insight into the interactions that govern cocaine binding specificity by biopolymers, the three-dimensional images obtained reflect the properties of the mAbs binding pockets and provide the initial information needed for the possible design of novel antibodies with properties optimized for immunotherapy. Copyright 2003 Elsevier Science Ltd.
Occlusal factors are not related to self-reported bruxism.

PubMed

Manfredini, Daniele; Visscher, Corine M; Guarda-Nardini, Luca; Lobbezoo, Frank

2012-01-01

To estimate the contribution of various occlusal features of the natural dentition that may identify self-reported bruxers compared to nonbruxers. Two age- and sex-matched groups of self-reported bruxers (n = 67) and self-reported nonbruxers (n = 75) took part in the study. For each patient, the following occlusal features were clinically assessed: retruded contact position (RCP) to intercuspal contact position (ICP) slide length (< 2 mm was considered normal), vertical overlap (< 0 mm was considered an anterior open bite; > 4 mm, a deep bite), horizontal overlap (> 4 mm was considered a large horizontal overlap), incisor dental midline discrepancy (< 2 mm was considered normal), and the presence of a unilateral posterior crossbite, mediotrusive interferences, and laterotrusive interferences. A multiple logistic regression model was used to identify the significant associations between the assessed occlusal features (independent variables) and self-reported bruxism (dependent variable). Accuracy values to predict self-reported bruxism were unacceptable for all occlusal variables. The only variable remaining in the final regression model was laterotrusive interferences (P = .030). The percentage of explained variance for bruxism by the final multiple regression model was 4.6%. This model including only one occlusal factor showed low positive (58.1%) and negative predictive values (59.7%), thus showing a poor accuracy to predict the presence of self-reported bruxism (59.2%). This investigation suggested that the contribution of occlusion to the differentiation between bruxers and nonbruxers is negligible. This finding supports theories that advocate a much diminished role for peripheral anatomical-structural factors in the pathogenesis of bruxism.
Continental slope morphology in northern Gulf of Mexico mapped with long-range (GLORIA) side-scan data

DOE Office of Scientific and Technical Information (OSTI.GOV)

McGregor, B.A.; Garrison, L.E.; Kenyon, N.H.

1985-02-01

GLORIA II long-range side-scan data provide a mosaic of the continental slope in the northern Gulf of Mexico, seaward of the Texas-Louisiana coast. A swath as wide as 30 km and a 10% overlap of the data between parallel track lines provide a continuous picture of the complex slope morphology, which is largely controlled by salt deformation. Morphologic features range from piercement structures approximately 2 km in diameter to basins as much as 30 km across. The GLORIA data delineate the East Breaks submarine slide, where surface lineations are suggestive of deformation features. High-resolution 10 kHz seismic-reflection profiles indicate thatmore » the very irregular surface on the slide has a relief of 10 m. The 3 types of intraslope basins (blocked canyon, interdomal, and collapse) described by A.H. Bouma can be identified on the GLORIA data. The walls of Gyre basin, an example of a blocked canyon, have what are interpreted to be gullies, which are commonly associated with submarine canyons. Another basin downslope has similar gully-like features on the walls, which suggest that it may have been part of the original canyon system. Although many canyon-like features direct the movement of sediment downslope, the present data show that all conduits end in closed basins. No system of basins can be shown to transport sediment across the entire slope between the Mississippi Canyon and the East Breaks slide. Small-scale slumps, which can be identified on the flanks of some of the diapiric structures, also contribute sediments to basins such as Gyre basin.« less
A New Paradigm For Modeling Fault Zone Inelasticity: A Multiscale Continuum Framework Incorporating Spontaneous Localization and Grain Fragmentation.

NASA Astrophysics Data System (ADS)

Elbanna, A. E.

2015-12-01

The brittle portion of the crust contains structural features such as faults, jogs, joints, bends and cataclastic zones that span a wide range of length scales. These features may have a profound effect on earthquake nucleation, propagation and arrest. Incorporating these existing features in modeling and the ability to spontaneously generate new one in response to earthquake loading is crucial for predicting seismicity patterns, distribution of aftershocks and nucleation sites, earthquakes arrest mechanisms, and topological changes in the seismogenic zone structure. Here, we report on our efforts in modeling two important mechanisms contributing to the evolution of fault zone topology: (1) Grain comminution at the submeter scale, and (2) Secondary faulting/plasticity at the scale of few to hundreds of meters. We use the finite element software Abaqus to model the dynamic rupture. The constitutive response of the fault zone is modeled using the Shear Transformation Zone theory, a non-equilibrium statistical thermodynamic framework for modeling plastic deformation and localization in amorphous materials such as fault gouge. The gouge layer is modeled as 2D plane strain region with a finite thickness and heterogeenous distribution of porosity. By coupling the amorphous gouge with the surrounding elastic bulk, the model introduces a set of novel features that go beyond the state of the art. These include: (1) self-consistent rate dependent plasticity with a physically-motivated set of internal variables, (2) non-locality that alleviates mesh dependence of shear band formation, (3) spontaneous evolution of fault roughness and its strike which affects ground motion generation and the local stress fields, and (4) spontaneous evolution of grain size and fault zone fabric.

Machine vision based quality inspection of flat glass products

NASA Astrophysics Data System (ADS)

Zauner, G.; Schagerl, M.

2014-03-01

This application paper presents a machine vision solution for the quality inspection of flat glass products. A contact image sensor (CIS) is used to generate digital images of the glass surfaces. The presented machine vision based quality inspection at the end of the production line aims to classify five different glass defect types. The defect images are usually characterized by very little `image structure', i.e. homogeneous regions without distinct image texture. Additionally, these defect images usually consist of only a few pixels. At the same time the appearance of certain defect classes can be very diverse (e.g. water drops). We used simple state-of-the-art image features like histogram-based features (std. deviation, curtosis, skewness), geometric features (form factor/elongation, eccentricity, Hu-moments) and texture features (grey level run length matrix, co-occurrence matrix) to extract defect information. The main contribution of this work now lies in the systematic evaluation of various machine learning algorithms to identify appropriate classification approaches for this specific class of images. In this way, the following machine learning algorithms were compared: decision tree (J48), random forest, JRip rules, naive Bayes, Support Vector Machine (multi class), neural network (multilayer perceptron) and k-Nearest Neighbour. We used a representative image database of 2300 defect images and applied cross validation for evaluation purposes.
Contributions of Transonic Dynamics Tunnel Testing to Airplane Flutter Clearance

NASA Technical Reports Server (NTRS)

Rivera, Jose A.; Florance, James R.

2000-01-01

The Transonic Dynamics Tunnel (TDT) became in operational in 1960, and since that time has achieved the status of the world's premier wind tunnel for testing large in aeroelastically scaled models at transonic speeds. The facility has many features that contribute to its uniqueness for aeroelastic testing. This paper will briefly describe these capabilities and features, and their relevance to aeroelastic testing. Contributions to specific airplane configurations and highlights from the flutter tests performed in the TDT aimed at investigating the aeroelastic characteristics of these configurations are presented.
Lithospheric buckling and far-foreland deformation during the Laramide and Appalachian orogenies

NASA Astrophysics Data System (ADS)

Tikoff, B.; Siddoway, C. S.

2017-12-01

Major intraplate tectonics within North America (Laurentia) occurs during times of major orogenesis along the plate margins. During mountain building, typical structures of the hinterland are an orogenic plateau and fold-and-thrust belts, while in the far foreland (intraplate) areas long-wavelength ( 200 km or longer) folds and fault-reactivation features form. Long-wavelength folds are evident in both the Appalachian and Laramide orogenic forelands, with the stratigraphy recording the timing of the uplift. This contribution examines the model of lithospheric buckling - periodic folding associated with a horizontal endload on the edge of the plate - based on scaled, physical experiments and corroborated by numerical models. The Laramide (75-55 Ma) intraplate orogen in the classical location in Wyoming contains basement-cored arches spaced 200 km apart, for which the mechanism of uplift is questioned. Seismic evidence obtained for the Bighorn uplift, Wyoming, obtained by the EarthScope Bighorn project, shows an upwarp of the Moho beneath, but oblique to the trend of the surface exposure of the basement arch. Both the surface and Moho exhibit approximately the same structural relief. The seismic data exhibit no evidence for a regionally continuous decollement, nor is there evidence of rotation of structural markers within these features, of the type that is observed in the detached fold-and-thrust belt. The intraplate region affected by long-wavelength folding includes western Wyoming, with continuation of some features across the E-W-oriented Cheyenne belt (e.g., Rock Springs-Douglas Creek arch), Colorado Plateau, and High Plains east of the Rocky Mountains, where surface and subsurface structures display a series of anticlinal arches ("plains-type" folds). Appalachian mountain building also caused long-wavelength folding, with a spacing consistent with lithospheric buckling, mostly associated with the Devonian Acadian orogeny. The Laramide arches in the High Plains seem to occur on arches inherited from the Appalachian orogeny, suggesting the permanence of these lithospheric buckles once they have formed.
Renal Aging: Causes and Consequences

PubMed Central

Hughes, Jeremy; Ferenbach, David A.

2017-01-01

Individuals age >65 years old are the fastest expanding population demographic throughout the developed world. Consequently, more aged patients than before are receiving diagnoses of impaired renal function and nephrosclerosis—age–associated histologic changes in the kidneys. Recent studies have shown that the aged kidney undergoes a range of structural changes and has altered transcriptomic, hemodynamic, and physiologic behavior at rest and in response to renal insults. These changes impair the ability of the kidney to withstand and recover from injury, contributing to the high susceptibility of the aged population to AKI and their increased propensity to develop subsequent progressive CKD. In this review, we examine these features of the aged kidney and explore the various validated and putative pathways contributing to the changes observed with aging in both experimental animal models and humans. We also discuss the potential for additional study to increase understanding of the aged kidney and lead to novel therapeutic strategies. PMID:28143966
Factors contributing to the immunogenicity of meningococcal conjugate vaccines

PubMed Central

Bröker, Michael; Berti, Francesco; Costantino, Paolo

2016-01-01

ABSTRACT Various glycoprotein conjugate vaccines have been developed for the prevention of invasive meningococcal disease, having significant advantages over pure polysaccharide vaccines. One of the most important features of the conjugate vaccines is the induction of a T-cell dependent immune response, which enables both the induction of immune memory and a booster response after repeated immunization. The nature of the carrier protein to which the polysaccharides are chemically linked, is often regarded as the main component of the vaccine in determining its immunogenicity. However, other factors can have a significant impact on the vaccine's profile. In this review, we explore the physico-chemical properties of meningococcal conjugate vaccines, which can significantly contribute to the vaccine's immunogenicity. We demonstrate that the carrier is not the sole determining factor of the vaccine's profile, but, moreover, that the conjugate vaccine's immunogenicity is the result of multiple physico-chemical structures and characteristics. PMID:26934310
Alterations in Ca2+ Signalling via ER-Mitochondria Contact Site Remodelling in Cancer.

PubMed

Kerkhofs, Martijn; Giorgi, Carlotta; Marchi, Saverio; Seitaj, Bruno; Parys, Jan B; Pinton, Paolo; Bultynck, Geert; Bittremieux, Mart

2017-01-01

Inter-organellar contact sites establish microdomains for localised Ca 2+ -signalling events. One of these microdomains is established between the ER and the mitochondria. Importantly, the so-called mitochondria-associated ER membranes (MAMs) contain, besides structural proteins and proteins involved in lipid exchange, several Ca 2+ -transport systems, mediating efficient Ca 2+ transfer from the ER to the mitochondria. These Ca 2+ signals critically control several mitochondrial functions, thereby impacting cell metabolism, cell death and survival, proliferation and migration. Hence, the MAMs have emerged as critical signalling hubs in physiology, while their dysregulation is an important factor that drives or at least contributes to oncogenesis and tumour progression. In this book chapter, we will provide an overview of the role of the MAMs in cell function and how alterations in the MAM composition contribute to oncogenic features and behaviours.
Contribution of correlated noise and selective decoding to choice probability measurements in extrastriate visual cortex.

PubMed

Gu, Yong; Angelaki, Dora E; DeAngelis, Gregory C

2014-07-01

Trial by trial covariations between neural activity and perceptual decisions (quantified by choice Probability, CP) have been used to probe the contribution of sensory neurons to perceptual decisions. CPs are thought to be determined by both selective decoding of neural activity and by the structure of correlated noise among neurons, but the respective roles of these factors in creating CPs have been controversial. We used biologically-constrained simulations to explore this issue, taking advantage of a peculiar pattern of CPs exhibited by multisensory neurons in area MSTd that represent self-motion. Although models that relied on correlated noise or selective decoding could both account for the peculiar pattern of CPs, predictions of the selective decoding model were substantially more consistent with various features of the neural and behavioral data. While correlated noise is essential to observe CPs, our findings suggest that selective decoding of neuronal signals also plays important roles.
Visualization of Penile Suspensory Ligamentous System Based on Visible Human Data Sets

PubMed Central

Chen, Xianzhuo; Wu, Yi; Tao, Ling; Yan, Yan; Pang, Jun; Zhang, Shaoxiang; Li, Shirong

2017-01-01

Background The aim of this study was to use a three-dimensional (3D) visualization technology to illustrate and describe the anatomical features of the penile suspensory ligamentous system based on the Visible Human data sets and to explore the suspensory mechanism of the penis for the further improvement of the penis-lengthening surgery. Material/Methods Cross-sectional images retrieved from the first Chinese Visible Human (CVH-1), third Chinese Visible Human (CVH-3), and Visible Human Male (VHM) data sets were used to segment the suspensory ligamentous system and its adjacent structures. The magnetic resonance imaging (MRI) images of this system were studied and compared with those from the Visible Human data sets. The 3D models reconstructed from the Visible Human data sets were used to provide morphological features of the penile suspensory ligamentous system and its related structures. Results The fundiform ligament was a superficial, loose, fibro-fatty tissue which originated from Scarpa’s fascia superiorly and continued to the scrotal septum inferiorly. The suspensory ligament and arcuate pubic ligament were dense fibrous connective tissues which started from the pubic symphysis and terminated by attaching to the tunica albuginea of the corpora cavernosa. Furthermore, the arcuate pubic ligament attached to the inferior rami of the pubis laterally. Conclusions The 3D model based on Visible Human data sets can be used to clarify the anatomical features of the suspensory ligamentous system, thereby contributing to the improvement of penis-lengthening surgery. PMID:28530218
Visualization of Penile Suspensory Ligamentous System Based on Visible Human Data Sets.

PubMed

Chen, Xianzhuo; Wu, Yi; Tao, Ling; Yan, Yan; Pang, Jun; Zhang, Shaoxiang; Li, Shirong

2017-05-22

BACKGROUND The aim of this study was to use a three-dimensional (3D) visualization technology to illustrate and describe the anatomical features of the penile suspensory ligamentous system based on the Visible Human data sets and to explore the suspensory mechanism of the penis for the further improvement of the penis-lengthening surgery. MATERIAL AND METHODS Cross-sectional images retrieved from the first Chinese Visible Human (CVH-1), third Chinese Visible Human (CVH-3), and Visible Human Male (VHM) data sets were used to segment the suspensory ligamentous system and its adjacent structures. The magnetic resonance imaging (MRI) images of this system were studied and compared with those from the Visible Human data sets. The 3D models reconstructed from the Visible Human data sets were used to provide morphological features of the penile suspensory ligamentous system and its related structures. RESULTS The fundiform ligament was a superficial, loose, fibro-fatty tissue which originated from Scarpa's fascia superiorly and continued to the scrotal septum inferiorly. The suspensory ligament and arcuate pubic ligament were dense fibrous connective tissues which started from the pubic symphysis and terminated by attaching to the tunica albuginea of the corpora cavernosa. Furthermore, the arcuate pubic ligament attached to the inferior rami of the pubis laterally. CONCLUSIONS The 3D model based on Visible Human data sets can be used to clarify the anatomical features of the suspensory ligamentous system, thereby contributing to the improvement of penis-lengthening surgery.
Using Anisotropic 3D Minkowski Functionals for Trabecular Bone Characterization and Biomechanical Strength Prediction in Proximal Femur Specimens

PubMed Central

Nagarajan, Mahesh B.; De, Titas; Lochmüller, Eva-Maria; Eckstein, Felix; Wismüller, Axel

2017-01-01

The ability of Anisotropic Minkowski Functionals (AMFs) to capture local anisotropy while evaluating topological properties of the underlying gray-level structures has been previously demonstrated. We evaluate the ability of this approach to characterize local structure properties of trabecular bone micro-architecture in ex vivo proximal femur specimens, as visualized on multi-detector CT, for purposes of biomechanical bone strength prediction. To this end, volumetric AMFs were computed locally for each voxel of volumes of interest (VOI) extracted from the femoral head of 146 specimens. The local anisotropy captured by such AMFs was quantified using a fractional anisotropy measure; the magnitude and direction of anisotropy at every pixel was stored in histograms that served as a feature vectors that characterized the VOIs. A linear multi-regression analysis algorithm was used to predict the failure load (FL) from the feature sets; the predicted FL was compared to the true FL determined through biomechanical testing. The prediction performance was measured by the root mean square error (RMSE) for each feature set. The best prediction performance was obtained from the fractional anisotropy histogram of AMF Euler Characteristic (RMSE = 1.01 ± 0.13), which was significantly better than MDCT-derived mean BMD (RMSE = 1.12 ± 0.16, p<0.05). We conclude that such anisotropic Minkowski Functionals can capture valuable information regarding regional trabecular bone quality and contribute to improved bone strength prediction, which is important for improving the clinical assessment of osteoporotic fracture risk. PMID:29170581
Distinguishing between gaming and gambling activities in addiction research.

PubMed

King, Daniel L; Gainsbury, Sally M; Delfabbro, Paul H; Hing, Nerilee; Abarbanel, Brett

2015-12-01

Gambling and gaming activities have become increasingly recognised as sharing many common features at a structural and aesthetic level. Both have also been implicated as contributing to harm through excessive involvement. Despite this, relatively little attention has been given to the fundamental characteristics that differentiate these two classes of activity, especially in situations where the boundaries between them may be particularly hard to distinguish. This is evident, for example, in digital games that incorporate free and paid virtual currencies or items, as well as the capacity for wagering. Such overlaps create problems for regulatory classifications, screening, diagnosis and treatment. Is the problem related to the gambling or gaming content? In this paper, we review the principal sources of overlap between the activity classes in terms of several dimensions: interactivity, monetisation, betting and wagering, types of outcomes, structural fidelity, context and centrality of content, and advertising. We argue that gaming is principally defined by its interactivity, skill-based play, and contextual indicators of progression and success. In contrast, gambling is defined by betting and wagering mechanics, predominantly chance-determined outcomes, and monetisation features that involve risk and payout to the player. A checklist measure is provided, with practical examples, to examine activities according to features of design and function, which may inform guidelines for policy makers, researchers and treatment providers. We suggest that, in some instances, using category-based nomenclature (e.g., "gambling-like game") may be too vague or cumbersome to adequately organise our understanding of new gaming/gambling hybrid activities.
Real-time prediction of atmospheric Lagrangian coherent structures based on forecast data: An application and error analysis

NASA Astrophysics Data System (ADS)

BozorgMagham, Amir E.; Ross, Shane D.; Schmale, David G.

2013-09-01

The language of Lagrangian coherent structures (LCSs) provides a new means for studying transport and mixing of passive particles advected by an atmospheric flow field. Recent observations suggest that LCSs govern the large-scale atmospheric motion of airborne microorganisms, paving the way for more efficient models and management strategies for the spread of infectious diseases affecting plants, domestic animals, and humans. In addition, having reliable predictions of the timing of hyperbolic LCSs may contribute to improved aerobiological sampling of microorganisms with unmanned aerial vehicles and LCS-based early warning systems. Chaotic atmospheric dynamics lead to unavoidable forecasting errors in the wind velocity field, which compounds errors in LCS forecasting. In this study, we reveal the cumulative effects of errors of (short-term) wind field forecasts on the finite-time Lyapunov exponent (FTLE) fields and the associated LCSs when realistic forecast plans impose certain limits on the forecasting parameters. Objectives of this paper are to (a) quantify the accuracy of prediction of FTLE-LCS features and (b) determine the sensitivity of such predictions to forecasting parameters. Results indicate that forecasts of attracting LCSs exhibit less divergence from the archive-based LCSs than the repelling features. This result is important since attracting LCSs are the backbone of long-lived features in moving fluids. We also show under what circumstances one can trust the forecast results if one merely wants to know if an LCS passed over a region and does not need to precisely know the passage time.
Composition-related structural transition of random peptides: insight into the boundary between intrinsically disordered proteins and folded proteins.

PubMed

Kang, Wen-Bin; He, Chuan; Liu, Zhen-Xing; Wang, Jun; Wang, Wei

2018-05-16

Previous studies based on bioinformatics showed that there is a sharp distinction of structural features and residue composition between the intrinsically disordered proteins and the folded proteins. What induces such a composition-related structural transition? How do various kinds of interactions work in such processes? In this work, we investigate these problems based on a survey on peptides randomly composed of charged residues (including glutamic acids and lysines) and the residues with different hydrophobicity, such as alanines, glycines, or phenylalanines. Based on simulations using all-atom model and replica-exchange Monte Carlo method, a coil-globule transition is observed for each peptide. The corresponding transition temperature is found to be dependent on the contents of the hydrophobic and charged residues. For several cases, when the mean hydrophobicity is larger than a certain threshold, the transition temperature is higher than the room temperature, and vise versa. These thresholds of hydrophobicity and net charge are quantitatively consistent with the border line observed from the study of bioinformatics. These results outline the basic physical reasons for the compositional distinction between the intrinsically disordered proteins and the folded proteins. Furthermore, the contributions of various interactions to the structural variation of peptides are analyzed based on the contact statistics and the charge-pattern dependence of the gyration radii of the peptides. Our observations imply that the hydrophobicity contributes essentially to such composition-related transitions. Thus, we achieve a better understanding on composition-structure relation of the natural proteins and the underlying physics.
Determinants of genetic structure in a nonequilibrium metapopulation of the plant Silene latifolia.

PubMed

Fields, Peter D; Taylor, Douglas R

2014-01-01

Population genetic differentiation will be influenced by the demographic history of populations, opportunities for migration among neighboring demes and founder effects associated with repeated extinction and recolonization. In natural populations, these factors are expected to interact with each other and their magnitudes will vary depending on the spatial distribution and age structure of local demes. Although each of these effects has been individually identified as important in structuring genetic variance, their relative magnitude is seldom estimated in nature. We conducted a population genetic analysis in a metapopulation of the angiosperm, Silene latifolia, from which we had more than 20 years of data on the spatial distribution, demographic history, and extinction and colonization of demes. We used hierarchical Bayesian methods to disentangle which features of the populations contributed to among population variation in allele frequencies, including the magnitude and direction of their effects. We show that population age, long-term size and degree of connectivity all combine to affect the distribution of genetic variance; small, recently-founded, isolated populations contributed most to increase FST in the metapopulation. However, the effects of population size and population age are best understood as being modulated through the effects of connectivity to other extant populations, i.e. FST diminishes as populations age, but at a rate that depends how isolated the population is. These spatial and temporal correlates of population structure give insight into how migration, founder effect and within-deme genetic drift have combined to enhance and restrict genetic divergence in a natural metapopulation.
The Structure and Properties of 0.1 - 100 keV Electron Distributions Over Jupiter's Polar Aurora Region and their Contribution to Polar Aurora Emissions

NASA Astrophysics Data System (ADS)

Ebert, R. W.; Allegrini, F.; Bagenal, F.; Bolton, S. J.; Chae, K.; Connerney, J. E. P.; Clark, G. B.; Gladstone, R.; Hue, V.; Kurth, W. S.; Levin, S.; Louarn, P.; Mauk, B.; McComas, D. J.; Paranicas, C.; Saur, J.; Reno, C.; Szalay, J. R.; Thomsen, M. F.; Valek, P. W.; Weidner, S.; Wilson, R. J.

2017-12-01

In addition to the main emissions in the north and south, Jupiter's auroral emissions also include polar, satellite-related, and other features. Here we present observations from Juno's Jovian Auroral Distributions Experiment (JADE) of 0.1 - 100 keV electrons in Jupiter's polar aurora region during the spacecraft's northern and southern polar passes bounding PJ1 (27 August 2016), PJ3 (11 December 11 2016), PJ4 (2 February 2017), PJ5 (27 March 2017), PJ6 (19 May 2017), and PJ7 (11 July 2017). Specifically, we focus on the spatial structure, energy and pitch angle distributions, and energy flux and spectra of these electrons. The observations reveal regions containing magnetic field aligned beams of bi-directional electrons having broad energy distributions interspersed between beams of upward electrons with narrow, peaked energy distributions, regions void of these electrons, and regions dominated by penetrating radiation, with penetrating radiation being most common. The electrons show evidence of acceleration via parallel electric fields (inverted-V structures) and via stochastic processes (bi-directional distributions). The inverted-V structures identified to date were observed from 1.4 - 2.9 RJ and had spatial scales of 100s to 1000s of kilometers along Juno's trajectory. The upward energy flux of the electron distributions was typically greater than the downward energy flux and their contribution to producing Jupiter's polar aurora emissions will be discussed.
Structure and origin of Australian ring and dome features with reference to the search for asteroid impact events

NASA Astrophysics Data System (ADS)

Glikson, Andrew

2018-01-01

Ring, dome and crater features on the Australian continent and shelf include (A) 38 structures of confirmed or probable asteroid and meteorite impact origin and (B) numerous buried and exposed ring, dome and crater features of undefined origin. A large number of the latter include structural and geophysical elements consistent with impact structures, pending test by field investigations and/or drilling. This paper documents and briefly describes 43 ring and dome features with the aim of appraising their similarities and differences from those of impact structures. Discrimination between impact structures and igneous plugs, volcanic caldera and salt domes require field work and/or drilling. Where crater-like morphological patterns intersect pre-existing linear structural features and contain central morphological highs and unique thrust and fault patterns an impact connection needs to tested in the field. Hints of potential buried impact structures may be furnished by single or multi-ring TMI patterns, circular TMI quiet zones, corresponding gravity patterns, low velocity and non-reflective seismic zones.
Formin homology 2 domains occur in multiple contexts in angiosperms

PubMed Central

Cvrčková, Fatima; Novotný, Marian; Pícková, Denisa; Žárský, Viktor

2004-01-01

Background Involvement of conservative molecular modules and cellular mechanisms in the widely diversified processes of eukaryotic cell morphogenesis leads to the intriguing question: how do similar proteins contribute to dissimilar morphogenetic outputs. Formins (FH2 proteins) play a central part in the control of actin organization and dynamics, providing a good example of evolutionarily versatile use of a conserved protein domain in the context of a variety of lineage-specific structural and signalling interactions. Results In order to identify possible plant-specific sequence features within the FH2 protein family, we performed a detailed analysis of angiosperm formin-related sequences available in public databases, with particular focus on the complete Arabidopsis genome and the nearly finished rice genome sequence. This has led to revision of the current annotation of half of the 22 Arabidopsis formin-related genes. Comparative analysis of the two plant genomes revealed a good conservation of the previously described two subfamilies of plant formins (Class I and Class II), as well as several subfamilies within them that appear to predate the separation of monocot and dicot plants. Moreover, a number of plant Class II formins share an additional conserved domain, related to the protein phosphatase/tensin/auxilin fold. However, considerable inter-species variability sets limits to generalization of any functional conclusions reached on a single species such as Arabidopsis. Conclusions The plant-specific domain context of the conserved FH2 domain, as well as plant-specific features of the domain itself, may reflect distinct functional requirements in plant cells. The variability of formin structures found in plants far exceeds that known from both fungi and metazoans, suggesting a possible contribution of FH2 proteins in the evolution of the plant type of multicellularity. PMID:15256004
Exploring Job Satisfaction of Nursing Faculty: Theoretical Approaches.

PubMed

Wang, Yingchen; Liesveld, Judy

2015-01-01

The Future of Nursing report identified the shortage of nursing faculty as 1 of the barriers to nursing education. In light of this, it is becoming increasingly important to understand the work-life of nursing faculty. The current research focused on job satisfaction of nursing faculty from 4 theoretical perspectives: human capital theory, which emphasizes the expected monetary and nonmonetary returns for any career choices; structural theory, which emphasizes the impact of institutional features on job satisfaction; positive extrinsic environment by self-determination theory, which asserts that a positive extrinsic environment promotes competency and effective outcomes at work; and psychological theory, which emphasizes the proposed relationship between job performance and satisfaction. In addition to the measures for human capital theory, institutional variables (from structural theory and self-determination theory), and productivity measures (from psychological theory), the authors also selected sets of variables for personal characteristics to investigate their effects on job satisfaction. The results indicated that variables related to human capital theory, especially salary, contributed the most to job satisfaction, followed by those related to institutional variables. Personal variables and productivity variables as a whole contributed as well. The only other variable with marginal significance was faculty's perception of institutional support for teaching. Published by Elsevier Inc.
The ABC of moral development: an attachment approach to moral judgment

PubMed Central

Govrin, Aner

2014-01-01

As with other cognitive faculties, the etiology of moral judgment and its connection to early development is complex. Because research is limited, the causative and contributory factors to the development of moral judgment in preverbal infants are unclear. However, evidence is emerging from studies within both infant research and moral psychology that may contribute to our understanding of the early development of moral judgments. Though its finding are preliminary, this proposed paradigm synthesizes these findings to generate an overarching, model of the process that appears to contribute to the development of moral judgment in the first year of life. I will propose that through early interactions with the caregiver, the child acquires an internal representation of a system of rules that determine how right/wrong judgments are to be construed, used, and understood. By breaking moral situations down into their defining features, the attachment model of moral judgment outlines a framework for a universal moral faculty based on a universal, innate, deep structure that appears uniformly in the structure of almost all moral judgments regardless of their content. The implications of the model for our understanding of innateness, universal morality, and the representations of moral situations are discussed. PMID:24478739
Impact of Fe doping on the electronic structure of SrTiO3 thin films determined by resonant photoemission

NASA Astrophysics Data System (ADS)

Kubacki, J.; Kajewski, D.; Goraus, J.; Szot, K.; Koehl, A.; Lenser, Ch.; Dittmann, R.; Szade, J.

2018-04-01

Epitaxial thin films of Fe doped SrTiO3 have been studied by the use of resonant photoemission. This technique allowed us to identify contributions of the Fe and Ti originating electronic states to the valence band. Two valence states of iron Fe2+ and Fe3+, detected on the base of x-ray absorption studies spectra, appeared to form quite different contributions to the valence band of SrTiO3. The electronic states within the in-gap region can be attributed to Fe and Ti ions. The Fe2+ originating states which can be connected to the presence of oxygen vacancies form a broad band reaching binding energies of about 0.5 eV below the conduction band, while Fe3+ states form in the gap a sharp feature localized just above the top of the valence band. These structures were also confirmed by calculations performed with the use of the FP-LAPW/APW+lo method including Coulomb correlations within the d shell. It has been shown that Fe doping induced Ti originating states in the energy gap which can be related to the hybridization of Ti and Fe 3d orbitals.

New hybrid lead iodides: From one-dimensional chain to two-dimensional layered perovskite structure

NASA Astrophysics Data System (ADS)

Xiong, Kecai; Liu, Wei; Teat, Simon J.; An, Litao; Wang, Hao; Emge, Thomas J.; Li, Jing

2015-10-01

Two new hybrid lead halides (H2BDA)[PbI4] (1) (H2BDA=1,4-butanediammonium dication) and (HNPEIM)[PbI3] (2) (HNPEIM=N-phenyl-ethanimidamidine cation) have been synthesized and structurally characterized. X-ray diffraction analyses reveal that compound 1 features a two-dimensional corner-sharing perovskite layer whereas compound 2 contains one-dimensional edge-sharing double chains. The N-phenyl-ethanimidamidine cation within compound 2 was generated in-situ under solvothermal conditions. The optical absorption spectra collected at room temperature suggest that both compounds are semiconductors having direct band gaps, with estimated values of 2.64 and 2.73 eV for 1 and 2, respectively. Results from the density functional theory (DFT) calculations are consistent with the experimental data. Density of states (DOS) analysis reveals that in both compounds 1 and 2, the energy states in the valence band maximum region are iodine 5p atomic orbitals with a small contribution from lead 6s, while in the region of conduction band minimum, the major contributions are from the inorganic (Pb 6p atomic orbitals) and organic components (C and N 2p atomic orbitals) in compound 1 and 2, respectively.
Particle momentum effects from the detonation of heterogeneous explosives

NASA Astrophysics Data System (ADS)

Frost, D. L.; Ornthanalai, C.; Zarei, Z.; Tanguay, V.; Zhang, F.

2007-06-01

Detonation of a spherical high explosive charge containing solid particles generates a high-speed two-phase flow comprised of a decaying spherical air blast wave together with a rapidly expanding cloud of particles. The particle momentum effects associated with this two-phase flow have been investigated experimentally and numerically for a heterogeneous explosive consisting of a packed bed of inert particles saturated with a liquid explosive. Experimentally, the dispersion of the particles was tracked using flash radiography and high-speed photography. A particle streak gauge was developed to measure the rate of arrival of the particles at various locations. Using a cantilever gauge and a free-piston impulse gauge, it was found that the particle momentum flux provided the primary contribution of the multiphase flow to the near-field impulse applied to a nearby small structure. The qualitative features of the interaction between a particle and the flow field are illustrated using simple models for the particle motion and blast wave dynamics. A more realistic Eulerian two-fluid model for the gas-particle flow and a finite-element model for the structural response of the cantilever gauge are then used to determine the relative contributions of the gas and particles to the loading.
Partial contribution of Rho-kinase inhibition to the bioactivity of Ganoderma lingzhi and its isolated compounds: insights on discovery of natural Rho-kinase inhibitors.

PubMed

Amen, Yhiya; Zhu, Qinchang; Tran, Hai-Bang; Afifi, Mohamed S; Halim, Ahmed F; Ashour, Ahmed; Shimizu, Kuniyoshi

2017-04-01

Recent studies identified Rho-kinase enzymes (ROCK-I and ROCK-II) as important targets that are involved in a variety of diseases. Synthetic Rho-kinase inhibitors have emerged as potential therapeutic agents to treat disorders such as hypertension, stroke, cancer, diabetes, glaucoma, etc. Our study is the first to screen the total ethanol extract of the medicinal mushroom Ganoderma lingzhi with thirty-five compounds for Rho-kinase inhibitory activity. Moreover, a molecular binding experiment was designed to investigate the binding affinity of the compounds at the active sites of Rho-kinase enzymes. The structure-activity relationship analysis was investigated. Our results suggest that the traditional uses of G. lingzhi might be in part due to the ROCK-I and ROCK-II inhibitory potential of this mushroom. Structure-activity relationship studies revealed some interesting features of the lanostane triterpenes that potentiate their Rho-kinase inhibition. These findings would be helpful for further studies on the design of Rho-kinase inhibitors from natural sources and open the door for contributions from other researchers for optimizing the development of natural Rho-kinase inhibitors.
Robustness analysis of complex networks with power decentralization strategy via flow-sensitive centrality against cascading failures

NASA Astrophysics Data System (ADS)

Guo, Wenzhang; Wang, Hao; Wu, Zhengping

2018-03-01

Most existing cascading failure mitigation strategy of power grids based on complex network ignores the impact of electrical characteristics on dynamic performance. In this paper, the robustness of the power grid under a power decentralization strategy is analysed through cascading failure simulation based on AC flow theory. The flow-sensitive (FS) centrality is introduced by integrating topological features and electrical properties to help determine the siting of the generation nodes. The simulation results of the IEEE-bus systems show that the flow-sensitive centrality method is a more stable and accurate approach and can enhance the robustness of the network remarkably. Through the study of the optimal flow-sensitive centrality selection for different networks, we find that the robustness of the network with obvious small-world effect depends more on contribution of the generation nodes detected by community structure, otherwise, contribution of the generation nodes with important influence on power flow is more critical. In addition, community structure plays a significant role in balancing the power flow distribution and further slowing the propagation of failures. These results are useful in power grid planning and cascading failure prevention.
[Avoidable perinatal deaths and the environment outside the health care system: a case study in a city in Greater Metropolitan Rio de Janeiro].

PubMed

Rosa, Maria L G; Hortale, Virginia Alonso

2002-01-01

This paper focuses on the role of environmental factors external to the health care system in the occurrence of perinatal deaths in maternity hospitals belonging to the local health system in a city in Greater Metropolitan Rio de Janeiro in 1994. Elements from the political and administrative context that contribute to an understanding of the relationship between failures in health care and structural deficiencies in these maternity hospitals were divided into four groups of variables: distribution of resources, spatial and temporal factors, organizational and managerial features, and action by interest groups. Semi-structured interviews were conducted. The study concluded that poor performance in four groups of variables may have contributed to perinatal mortality: distribution of resources was insufficient to provide quality in health care, especially in private maternity hospitals; there was no formal or informal regional or hierarchical organization of obstetric care in the city; Ministry of Health guidelines were ignored in all four maternity hospitals, while in three of the hospitals there were no admissions procedures and delivery and fetal follow-up listed in their own rules; and the level of actual participation was low.
Understanding the biological underpinnings of ecohydrological processes

NASA Astrophysics Data System (ADS)

Huxman, T. E.; Scott, R. L.; Barron-Gafford, G. A.; Hamerlynck, E. P.; Jenerette, D.; Tissue, D. T.; Breshears, D. D.; Saleska, S. R.

2012-12-01

Climate change presents a challenge for predicting ecosystem response, as multiple factors drive both the physical and life processes happening on the land surface and their interactions result in a complex, evolving coupled system. For example, changes in surface temperature and precipitation influence near-surface hydrology through impacts on system energy balance, affecting a range of physical processes. These changes in the salient features of the environment affect biological processes and elicit responses along the hierarchy of life (biochemistry to community composition). Many of these structural or process changes can alter patterns of soil water-use and influence land surface characteristics that affect local climate. Of the many features that affect our ability to predict the future dynamics of ecosystems, it is this hierarchical response of life that creates substantial complexity. Advances in the ability to predict or understand aspects of demography help describe thresholds in coupled ecohydrological system. Disentangling the physical and biological features that underlie land surface dynamics following disturbance are allowing a better understanding of the partitioning of water in the time-course of recovery. Better predicting the timing of phenology and key seasonal events allow for a more accurate description of the full functional response of the land surface to climate. In addition, explicitly considering the hierarchical structural features of life are helping to describe complex time-dependent behavior in ecosystems. However, despite this progress, we have yet to build an ability to fully account for the generalization of the main features of living systems into models that can describe ecohydrological processes, especially acclimation, assembly and adaptation. This is unfortunate, given that many key ecosystem services are functions of these coupled co-evolutionary processes. To date, both the lack of controlled measurements and experimentation has precluded determination of sufficient theoretical development. Understanding the land-surface response and feedback to climate change requires a mechanistic understanding of the coupling of ecological and hydrological processes and an expansion of theory from the life sciences to appropriately contribute to the broader Earth system science goal.
Identification of different coordination geometries by XAFS in copper(II) complexes with trimesic acid

NASA Astrophysics Data System (ADS)

Gaur, A.; Klysubun, W.; Soni, Balram; Shrivastava, B. D.; Prasad, J.; Srivastava, K.

2016-10-01

X-ray absorption spectroscopy (XAS) is very useful in revealing the information about geometric and electronic structure of a transition-metal absorber and thus commonly used for determination of metal-ligand coordination. But XAFS analysis becomes difficult if differently coordinated metal centers are present in a system. In the present investigation, existence of distinct coordination geometries around metal centres have been studied by XAFS in a series of trimesic acid Cu(II) complexes. The complexes studied are: Cu3(tma)2(im)6 8H2O (1), Cu3(tma)2(mim)6 17H2O (2), Cu3(tma)2(tmen)3 8.5H2O (3), Cu3(tma) (pmd)3 6H2O (ClO4)3 (4) and Cu3(tma)2 3H2O (5). These complexes have not only Cu metal centres with different coordination but in complexes 1-3, there are multiple coordination geometries present around Cu centres. Using XANES spectra, different coordination geometries present in these complexes have been identified. The variation observed in the pre-edge features and edge features have been correlated with the distortion of the specific coordination environment around Cu centres in the complexes. XANES spectra have been calculated for the distinct metal centres present in the complexes by employing ab-initio calculations. These individual spectra have been used to resolve the spectral contribution of the Cu centres to the particular XANES features exhibited by the experimental spectra of the multinuclear complexes. Also, the variation in the 4p density of states have been calculated for the different Cu centres and then correlated with the features originated from corresponding coordination of Cu. Thus, these spectral features have been successfully utilized to detect the presence of the discrete metal centres in a system. The inferences about the coordination geometry have been supported by EXAFS analysis which has been used to determine the structural parameters for these complexes.
Ancient wet aeolian environments on Earth: Clues to presence of fossil/live microorganisms on Mars

USGS Publications Warehouse

Mahaney, W.C.; Milner, M.W.; Netoff, D.I.; Malloch, D.; Dohm, J.M.; Baker, V.R.; Miyamoto, H.; Hare, T.M.; Komatsu, G.

2004-01-01

Ancient wet aeolian (wet-sabkha) environments on Earth, represented in the Entrada and Navajo sandstones of Utah, contain pipe structures considered to be the product of gas/water release under pressure. The sediments originally had considerable porosity allowing the ingress of living plant structures, microorganisms, clay minerals, and fine-grained primary minerals of silt and sand size from the surface downward in the sedimentary column. Host rock material is of a similar size and porosity and presumably the downward migration of fine-grained material would have been possible prior to lithogenesis and final cementation. Recent field emission scanning electron microscopy (FESEM) and EDS (energy-dispersive spectrometry) examination of sands from fluidized pipes in the Early Jurassic Navajo Sandstone reveal the presence of fossil forms resembling fungal filaments, some bearing hyphopodium-like structures similar to those produced by modern tropical leaf parasites. The tropical origin of the fungi is consistent with the paleogeography of the sandstone, which was deposited in a tropical arid environment. These fossil fungi are silicized, with minor amounts of CaCO3 and Fe, and in some cases a Si/Al ratio similar to smectite. They exist as pseudomorphs, totally depleted in nitrogen, adhering to the surfaces of fine-grained sands, principally quartz and orthoclase. Similar wet aeolian paleoenvironments are suspected for Mars, especially following catastrophic sediment-charged floods of enormous magnitudes that are believed to have contributed to rapid formation of large water bodies in the northern plains, ranging from lakes to oceans. These events are suspected to have contributed to a high frequency of constructional landforms (also known as pseudocraters) related to trapped volatiles and water-enriched sediment underneath a thick blanket of materials that were subsequently released to the martian surface, forming piping structures at the near surface and constructional landforms at the surface. This constructional process on Mars may help unravel the complex history of some of the piping structures observed on Earth; on Earth, evidence for the constructional landforms has been all but erased and the near-surface piping structures exposed through millions of years of differential erosion and topographic inversion now occur as high-standing promontories. If the features on both Earth and Mars formed by similar processes, especially involving water and other volatiles, and since the piping structures of Earth provided suitable environments for life to thrive in, the martian features in the northern plains should be considered as prime targets for physico/mineral/chemical/microbiological analyses once the astrobiological exploration of the red planet begins in earnest. ?? 2004 Elsevier Inc. All rights reserved.
Ancient wet aeolian environments on Earth: clues to presence of fossil/live microorganisms on Mars

NASA Astrophysics Data System (ADS)

Mahaney, William C.; Milner, Michael W.; Netoff, D. I.; Malloch, David; Dohm, James M.; Baker, Victor R.; Miyamoto, Hideaki; Hare, Trent M.; Komatsu, Goro

2004-09-01

Ancient wet aeolian (wet-sabkha) environments on Earth, represented in the Entrada and Navajo sandstones of Utah, contain pipe structures considered to be the product of gas/water release under pressure. The sediments originally had considerable porosity allowing the ingress of living plant structures, microorganisms, clay minerals, and fine-grained primary minerals of silt and sand size from the surface downward in the sedimentary column. Host rock material is of a similar size and porosity and presumably the downward migration of fine-grained material would have been possible prior to lithogenesis and final cementation. Recent field emission scanning electron microscopy (FESEM) and EDS (energy-dispersive spectrometry) examination of sands from fluidized pipes in the Early Jurassic Navajo Sandstone reveal the presence of fossil forms resembling fungal filaments, some bearing hyphopodium-like structures similar to those produced by modern tropical leaf parasites. The tropical origin of the fungi is consistent with the paleogeography of the sandstone, which was deposited in a tropical arid environment. These fossil fungi are silicized, with minor amounts of CaCO 3 and Fe, and in some cases a Si/Al ratio similar to smectite. They exist as pseudomorphs, totally depleted in nitrogen, adhering to the surfaces of fine-grained sands, principally quartz and orthoclase. Similar wet aeolian paleoenvironments are suspected for Mars, especially following catastrophic sediment-charged floods of enormous magnitudes that are believed to have contributed to rapid formation of large water bodies in the northern plains, ranging from lakes to oceans. These events are suspected to have contributed to a high frequency of constructional landforms (also known as pseudocraters) related to trapped volatiles and water-enriched sediment underneath a thick blanket of materials that were subsequently released to the martian surface, forming piping structures at the near surface and constructional landforms at the surface. This constructional process on Mars may help unravel the complex history of some of the piping structures observed on Earth; on Earth, evidence for the constructional landforms has been all but erased and the near-surface piping structures exposed through millions of years of differential erosion and topographic inversion now occur as high-standing promontories. If the features on both Earth and Mars formed by similar processes, especially involving water and other volatiles, and since the piping structures of Earth provided suitable environments for life to thrive in, the martian features in the northern plains should be considered as prime targets for physico/mineral/chemical/microbiological analyses once the astrobiological exploration of the red planet begins in earnest.
Automated discovery of structural features of the optic nerve head on the basis of image and genetic data

NASA Astrophysics Data System (ADS)

Christopher, Mark; Tang, Li; Fingert, John H.; Scheetz, Todd E.; Abramoff, Michael D.

2014-03-01

Evaluation of optic nerve head (ONH) structure is a commonly used clinical technique for both diagnosis and monitoring of glaucoma. Glaucoma is associated with characteristic changes in the structure of the ONH. We present a method for computationally identifying ONH structural features using both imaging and genetic data from a large cohort of participants at risk for primary open angle glaucoma (POAG). Using 1054 participants from the Ocular Hypertension Treatment Study, ONH structure was measured by application of a stereo correspondence algorithm to stereo fundus images. In addition, the genotypes of several known POAG genetic risk factors were considered for each participant. ONH structural features were discovered using both a principal component analysis approach to identify the major modes of variance within structural measurements and a linear discriminant analysis approach to capture the relationship between genetic risk factors and ONH structure. The identified ONH structural features were evaluated based on the strength of their associations with genotype and development of POAG by the end of the OHTS study. ONH structural features with strong associations with genotype were identified for each of the genetic loci considered. Several identified ONH structural features were significantly associated (p < 0.05) with the development of POAG after Bonferroni correction. Further, incorporation of genetic risk status was found to substantially increase performance of early POAG prediction. These results suggest incorporating both imaging and genetic data into ONH structural modeling significantly improves the ability to explain POAG-related changes to ONH structure.
A method for the geometrically nonlinear analysis of compressively loaded prismatic composite structures

NASA Technical Reports Server (NTRS)

Stoll, Frederick; Gurdal, Zafer; Starnes, James H., Jr.

1991-01-01

A method was developed for the geometrically nonlinear analysis of the static response of thin-walled stiffened composite structures loaded in uniaxial or biaxial compression. The method is applicable to arbitrary prismatic configurations composed of linked plate strips, such as stiffened panels and thin-walled columns. The longitudinal ends of the structure are assumed to be simply supported, and geometric shape imperfections can be modeled. The method can predict the nonlinear phenomena of postbuckling strength and imperfection sensitivity which are exhibited by some buckling-dominated structures. The method is computer-based and is semi-analytic in nature, making it computationally economical in comparison to finite element methods. The method uses a perturbation approach based on the use of a series of buckling mode shapes to represent displacement contributions associated with nonlinear response. Displacement contributions which are of second order in the model amplitudes are incorported in addition to the buckling mode shapes. The principle of virtual work is applied using a finite basis of buckling modes, and terms through the third order in the model amplitudes are retained. A set of cubic nonlinear algebraic equations are obtained, from which approximate equilibrium solutions are determined. Buckling mode shapes for the general class of structure are obtained using the VIPASA analysis code within the PASCO stiffened-panel design code. Thus, subject to some additional restrictions in loading and plate anisotropy, structures which can be modeled with respect to buckling behavior by VIPASA can be analyzed with respect to nonlinear response using the new method. Results obtained using the method are compared with both experimental and analytical results in the literature. The configurations investigated include several different unstiffened and blade-stiffening panel configurations, featuring both homogeneous, isotropic materials, and laminated composite material.
[To see oneself in a context--medicine and historia--the two cultures].

PubMed

Schiøtz, A

2000-12-10

Historians and physicians have different social vantage points and have developed widely different professional cultures. This diversity is a distinct feature of their research, their theoretical approaches, and their scholarly methods. The historian's and the physician's points of view both seem to be necessary parts of medical history. The subject itself as well as the scholars involved may profit from teamwork. The author also asks whether historical knowledge in the field of medicine is useful for today's practitioners. Her answer is yes. Historical insight might contribute to a better understanding of day-to-day problems and the complex structures of which physicians are part. Furthermore, it is suggested that physicians will benefit from insights into why their discipline and their professional position have developed in the ways they have. At its best, historical knowledge can contribute to a deeper understanding of the limitations of medicine, and so may add to physicians' ability to adjust their role in line with the present time. Historical knowledge might even contribute to increased respect for other branches of knowledge and for other people's skills and professional problems.
S-Layer Protein Self-Assembly

PubMed Central

Pum, Dietmar; Toca-Herrera, Jose Luis; Sleytr, Uwe B.

2013-01-01

Crystalline S(urface)-layers are the most commonly observed cell surface structures in prokaryotic organisms (bacteria and archaea). S-layers are highly porous protein meshworks with unit cell sizes in the range of 3 to 30 nm, and thicknesses of ~10 nm. One of the key features of S-layer proteins is their intrinsic capability to form self-assembled mono- or double layers in solution, and at interfaces. Basic research on S-layer proteins laid foundation to make use of the unique self-assembly properties of native and, in particular, genetically functionalized S-layer protein lattices, in a broad range of applications in the life and non-life sciences. This contribution briefly summarizes the knowledge about structure, genetics, chemistry, morphogenesis, and function of S-layer proteins and pays particular attention to the self-assembly in solution, and at differently functionalized solid supports. PMID:23354479
Second- and third-harmonic generation in metal-based structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Scalora, M.; Akozbek, N.; Bloemer, M. J.

We present a theoretical approach to the study of second- and third-harmonic generation from metallic structures and nanocavities filled with a nonlinear material in the ultrashort pulse regime. We model the metal as a two-component medium, using the hydrodynamic model to describe free electrons and Lorentz oscillators to account for core electron contributions to both the linear dielectric constant and harmonic generation. The active nonlinear medium that may fill a metallic nanocavity, or be positioned between metallic layers in a stack, is also modeled using Lorentz oscillators and surface phenomena due to symmetry breaking are taken into account. We studymore » the effects of incident TE- and TM-polarized fields and show that a simple reexamination of the basic equations reveals additional, exploitable dynamical features of nonlinear frequency conversion in plasmonic nanostructures.« less
Applications of genetic algorithms on the structure-activity relationship analysis of some cinnamamides.

PubMed

Hou, T J; Wang, J M; Liao, N; Xu, X J

1999-01-01

Quantitative structure-activity relationships (QSARs) for 35 cinnamamides were studied. By using a genetic algorithm (GA), a group of multiple regression models with high fitness scores was generated. From the statistical analyses of the descriptors used in the evolution procedure, the principal features affecting the anticonvulsant activity were found. The significant descriptors include the partition coefficient, the molar refraction, the Hammet sigma constant of the substituents on the benzene ring, and the formation energy of the molecules. It could be found that the steric complementarity and the hydrophobic interaction between the inhibitors and the receptor were very important to the biological activity, while the contribution of the electronic effect was not so obvious. Moreover, by construction of the spline models for these four principal descriptors, the effective range for each descriptor was identified.
Epigenomics and the concept of degeneracy in biological systems

PubMed Central

Mason, Paul H.; Barron, Andrew B.

2014-01-01

Researchers in the field of epigenomics are developing more nuanced understandings of biological complexity, and exploring the multiple pathways that lead to phenotypic expression. The concept of degeneracy—referring to the multiple pathways that a system recruits to achieve functional plasticity—is an important conceptual accompaniment to the growing body of knowledge in epigenomics. Distinct from degradation, redundancy and dilapidation; degeneracy refers to the plasticity of traits whose function overlaps in some environments, but diverges in others. While a redundant system is composed of repeated identical elements performing the same function, a degenerate system is composed of different elements performing similar or overlapping functions. Here, we describe the degenerate structure of gene regulatory systems from the basic genetic code to flexible epigenomic modifications, and discuss how these structural features have contributed to organism complexity, robustness, plasticity and evolvability. PMID:24335757
Heritable Individual-Specific and Allele-Specific Chromatin Signatures in Humans

PubMed Central

McDaniell, Ryan; Lee, Bum-Kyu; Song, Lingyun; Liu, Zheng; Boyle, Alan P.; Erdos, Michael R.; Scott, Laura J.; Morken, Mario A.; Kucera, Katerina S.; Battenhouse, Anna; Keefe, Damian; Collins, Francis S.; Willard, Huntington F.; Lieb, Jason D.; Furey, Terrence S.; Crawford, Gregory E.; Iyer, Vishwanath R.; Birney, Ewan

2010-01-01

The extent to which variation in chromatin structure and transcription factor binding may influence gene expression, and thus underlie or contribute to variation in phenotype, is unknown. To address this question, we cataloged both individual-to-individual variation and differences between homologous chromosomes within the same individual (allele-specific variation) in chromatin structure and transcription factor binding in lymphoblastoid cells derived from individuals of geographically diverse ancestry. Ten percent of active chromatin sites were individual-specific; a similar proportion were allele-specific. Both individual-specific and allele-specific sites were commonly transmitted from parent to child, which suggests that they are heritable features of the human genome. Our study shows that heritable chromatin status and transcription factor binding differ as a result of genetic variation and may underlie phenotypic variation in humans. PMID:20299549
Crystal Structure of Saccharomyces cerevisiae ECM4, a Xi-Class Glutathione Transferase that Reacts with Glutathionyl-(hydro)quinones

PubMed Central

Schwartz, Mathieu; Didierjean, Claude; Hecker, Arnaud; Girardet, Jean-Michel; Morel-Rouhier, Mélanie; Gelhaye, Eric; Favier, Frédérique

2016-01-01

Glutathionyl-hydroquinone reductases (GHRs) belong to the recently characterized Xi-class of glutathione transferases (GSTXs) according to unique structural properties and are present in all but animal kingdoms. The GHR ScECM4 from the yeast Saccharomyces cerevisiae has been studied since 1997 when it was found to be potentially involved in cell-wall biosynthesis. Up to now and in spite of biological studies made on this enzyme, its physiological role remains challenging. The work here reports its crystallographic study. In addition to exhibiting the general GSTX structural features, ScECM4 shows extensions including a huge loop which contributes to the quaternary assembly. These structural extensions are probably specific to Saccharomycetaceae. Soaking of ScECM4 crystals with GS-menadione results in a structure where glutathione forms a mixed disulfide bond with the cysteine 46. Solution studies confirm that ScECM4 has reductase activity for GS-menadione in presence of glutathione. Moreover, the high resolution structures allowed us to propose new roles of conserved residues of the active site to assist the cysteine 46 during the catalytic act. PMID:27736955
Artificial Microstructures to Investigate Microstructure-Property Relationships in Metallic Glasses

NASA Astrophysics Data System (ADS)

Sarac, Baran

Technology has evolved rapidly within the last decade, and the demand for higher performance materials has risen exponentially. To meet this demand, novel materials with advanced microstructures have been developed and are currently in use. However, the already complex microstructure of technological relevant materials imposes a limit for currently used development strategies for materials with optimized properties. For this reason, a strategy to correlate microstructure features with properties is still lacking. Computer simulations are challenged due to the computing size required to analyze multi-scale characteristics of complex materials, which is orders of magnitude higher than today's state of the art. To address these challenges, we introduced a novel strategy to investigate microstructure-property relationships. We call this strategy "artificial microstructure approach", which allows us to individually and independently control microstructural features. By this approach, we defined a new way of analyzing complex microstructures, where microstructural second phase features were precisely varied over a wide range. The artificial microstructures were fabricated by the combination of lithography and thermoplastic forming (TPF), and subsequently characterized under different loading conditions. Because of the suitability and interesting properties of metallic glasses, we proposed to use this toolbox to investigate the different deformation modes in cellular structures and toughening mechanism in metallic glass (MG) composites. This study helped us understand how to combine the unique properties of metallic glasses such as high strength, elasticity, and thermoplastic processing ability with plasticity generated from heterostructures of metallic glasses. It has been widely accepted that metallic glass composites are very complex, and a broad range of contributions have been suggested to explain the toughening mechanism. This includes the shear modulus, morphology, size, spacing, volume fraction of the second phase, and strength and toughness of the interface. Previous studies suggest these contributions, however, do not provide quantitative experimental evidence. Within this thesis, we paid tribute to the complexity of the toughening mechanism by revealing the correlation between plastic zone size (Rp) and second phase spacing (s ), and the results guided us how to design elasticity through the second phase morphology (AB pore stacking) in MG heterostructures. The second phase elasticity and shear modulus were also found to be contributing to the overall elasticity. We identified the pores' ratio of diameter to spacing (d/s) as one of the major factors controlling the mechanical properties of MG hetero structures, which is most efficient when d/s ≈ 1. Effectiveness of MG heterostructures also depends on the size of the sample, w, in comparison to s. Our experimental findings illuminate the complexity in MG composites, which can be resolved with our artificial microstructure approach. Another subject where we use artificial microstructures is to identify the effect of length scales on structural properties of MG heterostructures. MG structures can be fabricated over 7 orders of magnitude length scale (nm to cm), where the effect of the feature size determines whether the deformation will be homogenous throughout the sample, it will be localized into shear bands, or it will not show any shear bands (no plasticity) during bending and tension. We investigated the deformation modes of Zr-based MGs in hexagonal cellular structures controlled by the relative density, and revealed three distinctive deformation regions: collective buckling, local failure, and global failure which originate from size effects in metallic glasses. The relative density of ˜25.0% was determined as the ideal relative density for energy absorption, strength and plasticity in MG cellular structures. Besides two specific examples studied in detail here, the artificial microstructure concept can be applied to a wide range of problems in microstructures and micro structural architectures of porous and natural materials. Furthermore, it can be used to determine the flaw tolerance, and to investigate the sensitivity of microstructures to imperfections. For example, a mechanistic understanding of shear localization would help address the major shortcoming of metallic glasses and enable predictive models to be developed which would permit one to intelligently design microstructures to exhibit desirable properties.
Voting behavior, coalitions and government strength through a complex network analysis.

PubMed

Dal Maso, Carlo; Pompa, Gabriele; Puliga, Michelangelo; Riotta, Gianni; Chessa, Alessandro

2014-01-01

We analyze the network of relations between parliament members according to their voting behavior. In particular, we examine the emergent community structure with respect to political coalitions and government alliances. We rely on tools developed in the Complex Network literature to explore the core of these communities and use their topological features to develop new metrics for party polarization, internal coalition cohesiveness and government strength. As a case study, we focus on the Chamber of Deputies of the Italian Parliament, for which we are able to characterize the heterogeneity of the ruling coalition as well as parties specific contributions to the stability of the government over time. We find sharp contrast in the political debate which surprisingly does not imply a relevant structure based on established parties. We take a closer look to changes in the community structure after parties split up and their effect on the position of single deputies within communities. Finally, we introduce a way to track the stability of the government coalition over time that is able to discern the contribution of each member along with the impact of its possible defection. While our case study relies on the Italian parliament, whose relevance has come into the international spotlight in the present economic downturn, the methods developed here are entirely general and can therefore be applied to a multitude of other scenarios.

Recognition of RNA by amide modified backbone nucleic acids: molecular dynamics simulations of DNA-RNA hybrids in aqueous solution.

PubMed

Nina, Mafalda; Fonné-Pfister, Raymonde; Beaudegnies, Renaud; Chekatt, Habiba; Jung, Pierre M J; Murphy-Kessabi, Fiona; De Mesmaeker, Alain; Wendeborn, Sebastian

2005-04-27

Thermodynamic and structural properties of a chemically modified DNA-RNA hybrid in which a phosphodiester linkage is replaced by a neutral amide-3 linkage (3'-CH(2)-CONH-5') were investigated using UV melting experiments, molecular dynamics simulations in explicit water, and continuum solvent models. van't Hoff analysis of the experimental UV melting curves suggests that the significant increase of the thermodynamic stability of a 15-mer DNA-RNA with seven alternated amide-3 modifications (+11 degrees C) is mainly due to an increased binding enthalpy. To further evaluate the origin in the observed affinities differences, the electrostatic contribution to the binding free energy was calculated by solving the Poisson-Boltzmann equation numerically. The nonelectrostatic contribution was estimated as the product of a hydrophobic surface tension coefficient and the surface area that is buried upon double strand formation. Structures were taken from 10 ns molecular dynamics simulations computed in a consistent fashion using explicit solvent, counterions, and the particle-mesh Ewald procedure. The present preliminary thermodynamic study suggests that the favorable binding free energy of the amide-3 DNA single strand to the complementary RNA is equally driven by electrostatic and nonpolar contributions to the binding compared to their natural analogues. In addition, molecular dynamics simulations in explicit water were performed on an amide-3 DNA single strand and the corresponding natural DNA. Results from the conformations cluster analysis of the simulated amide-3 DNA single strand ensembles suggest that the 25% of the population sampled within 10 ns has a pre-organized conformation where the sugar C3' endo pucker is favored at the 3'-flanking nucleotides. These structural and thermodynamic features contribute to the understanding of the observed increased affinities of the amide-3 DNA-RNA hybrids at the microscopic level.
Breccia dikes from the Beaverhead Impact structure, southwest Montana

NASA Technical Reports Server (NTRS)

Fiske, P. S.; Hougen, S. B.; Hargraves, R. B.

1992-01-01

While shatter cones are generally accepted as indicators of meteorite impact, older petrologic features are not widely recognized in the geologic community. Breccia dikes are one such feature. They are found in many large impact structures occurring over an area at least as extensively as shatter cones. Breccia dikes will survive moderate degrees of metamorphism and tectonism, unlike many other microscopic features (shocked quartz grains, high-pressure polymorphs, etc.) and even large-scale features such as annular or bowl-shaped topographic features. Thus, they are important diagnostic criteria, especially for large, poorly preserved impact structures. The Beaverhead Impact structure is a recently discovered, deeply eroded impact structure in southwestern Montana. The remains of the structure are delineated by the occurrence of shatter cones, found in an area greater than 200 sq km, occurring within the Cabin thrust plate, part of the Cretaceous Sevier fold and thrust system. The distribution of shatter cones is further truncated by Tertiary normal faults. The present remains represent an allochthonous fragment of a larger structure.
Structure‐function relationships at the human spinal disc‐vertebra interface

PubMed Central

Berg‐Johansen, Britta; Fields, Aaron J.; Liebenberg, Ellen C.; Li, Alfred

2017-01-01

ABSTRACT Damage at the intervertebral disc‐vertebra interface associates with back pain and disc herniation. However, the structural and biomechanical properties of the disc‐vertebra interface remain underexplored. We sought to measure mechanical properties and failure mechanisms, quantify architectural features, and assess structure‐function relationships at this vulnerable location. Vertebra‐disc‐vertebra specimens from human cadaver thoracic spines were scanned with micro‐computed tomography (μCT), surface speckle‐coated, and loaded to failure in uniaxial tension. Digital image correlation (DIC) was used to calculate local surface strains. Failure surfaces were scanned using scanning electron microscopy (SEM), and adjacent sagittal slices were analyzed with histology and SEM. Seventy‐one percent of specimens failed initially at the cartilage endplate‐bone interface of the inner annulus region. Histology and SEM both indicated a lack of structural integration between the cartilage endplate (CEP) and bone. The interface failure strength was increased in samples with higher trabecular bone volume fraction in the vertebral endplates. Furthermore, failure strength decreased with degeneration, and in discs with thicker CEPs. Our findings indicate that poor structural connectivity between the CEP and vertebra may explain the structural weakness at this region, and provide insight into structural features that may contribute to risk for disc‐vertebra interface injury. The disc‐vertebra interface is the site of failure in the majority of herniation injuries. Here we show new structure‐function relationships at this interface that may motivate the development of diagnostics, prevention strategies, and treatments to improve the prognosis for many low back pain patients with disc‐vertebra interface injuries. © 2017 The Authors. Journal of Orthopaedic Research® Published by Wiley Periodicals, Inc. on behalf of Orthopaedic Research Society. J Orthop Res 36:192–201, 2018. PMID:28590060
Spatial genetic structure in Beta vulgaris subsp. maritima and Beta macrocarpa reveals the effect of contrasting mating system, influence of marine currents, and footprints of postglacial recolonization routes.

PubMed

Leys, Marie; Petit, Eric J; El-Bahloul, Yasmina; Liso, Camille; Fournet, Sylvain; Arnaud, Jean-François

2014-05-01

Understanding the factors that contribute to population genetic divergence across a species' range is a long-standing goal in evolutionary biology and ecological genetics. We examined the relative importance of historical and ecological features in shaping the present-day spatial patterns of genetic structure in two related plant species, Beta vulgaris subsp. maritima and Beta macrocarpa. Using nuclear and mitochondrial markers, we surveyed 93 populations from Brittany (France) to Morocco - the southern limit of their species' range distribution. Whereas B. macrocarpa showed a genotypic structure and a high level of genetic differentiation indicative of selfing, the population genetic structure of B. vulgaris subsp. maritima was consistent with an outcrossing mating system. We further showed (1) a strong geographic clustering in coastal B. vulgaris subsp. maritima populations that highlighted the influence of marine currents in shaping different lineages and (2) a peculiar genetic structure of inland B. vulgaris subsp. maritima populations that could indicate the admixture of distinct evolutionary lineages and recent expansions associated with anthropogenic disturbances. Spatial patterns of nuclear diversity and differentiation also supported a stepwise recolonization of Europe from Atlantic-Mediterranean refugia after the last glacial period, with leading-edge expansions. However, cytoplasmic diversity was not impacted by postglacial recolonization: stochastic long-distance seed dispersal mediated by major oceanic currents may mitigate the common patterns of reduced cytoplasmic diversity observed for edge populations. Overall, the patterns we documented here challenge the general view of reduced genetic diversity at the edge of a species' range distribution and provide clues for understanding how life-history and major geographic features interact to shape the distribution of genetic diversity.
Spatial genetic structure in Beta vulgaris subsp. maritima and Beta macrocarpa reveals the effect of contrasting mating system, influence of marine currents, and footprints of postglacial recolonization routes

PubMed Central

Leys, Marie; Petit, Eric J; El-Bahloul, Yasmina; Liso, Camille; Fournet, Sylvain; Arnaud, Jean-François

2014-01-01

Understanding the factors that contribute to population genetic divergence across a species' range is a long-standing goal in evolutionary biology and ecological genetics. We examined the relative importance of historical and ecological features in shaping the present-day spatial patterns of genetic structure in two related plant species, Beta vulgaris subsp. maritima and Beta macrocarpa. Using nuclear and mitochondrial markers, we surveyed 93 populations from Brittany (France) to Morocco – the southern limit of their species' range distribution. Whereas B. macrocarpa showed a genotypic structure and a high level of genetic differentiation indicative of selfing, the population genetic structure of B. vulgaris subsp. maritima was consistent with an outcrossing mating system. We further showed (1) a strong geographic clustering in coastal B. vulgaris subsp. maritima populations that highlighted the influence of marine currents in shaping different lineages and (2) a peculiar genetic structure of inland B. vulgaris subsp. maritima populations that could indicate the admixture of distinct evolutionary lineages and recent expansions associated with anthropogenic disturbances. Spatial patterns of nuclear diversity and differentiation also supported a stepwise recolonization of Europe from Atlantic-Mediterranean refugia after the last glacial period, with leading-edge expansions. However, cytoplasmic diversity was not impacted by postglacial recolonization: stochastic long-distance seed dispersal mediated by major oceanic currents may mitigate the common patterns of reduced cytoplasmic diversity observed for edge populations. Overall, the patterns we documented here challenge the general view of reduced genetic diversity at the edge of a species' range distribution and provide clues for understanding how life-history and major geographic features interact to shape the distribution of genetic diversity. PMID:24963380
A novel feature ranking algorithm for biometric recognition with PPG signals.

PubMed

Reşit Kavsaoğlu, A; Polat, Kemal; Recep Bozkurt, M

2014-06-01

This study is intended for describing the application of the Photoplethysmography (PPG) signal and the time domain features acquired from its first and second derivatives for biometric identification. For this purpose, a sum of 40 features has been extracted and a feature-ranking algorithm is proposed. This proposed algorithm calculates the contribution of each feature to biometric recognition and collocates the features, the contribution of which is from great to small. While identifying the contribution of the features, the Euclidean distance and absolute distance formulas are used. The efficiency of the proposed algorithms is demonstrated by the results of the k-NN (k-nearest neighbor) classifier applications of the features. During application, each 15-period-PPG signal belonging to two different durations from each of the thirty healthy subjects were used with a PPG data acquisition card. The first PPG signals recorded from the subjects were evaluated as the 1st configuration; the PPG signals recorded later at a different time as the 2nd configuration and the combination of both were evaluated as the 3rd configuration. When the results were evaluated for the k-NN classifier model created along with the proposed algorithm, an identification of 90.44% for the 1st configuration, 94.44% for the 2nd configuration, and 87.22% for the 3rd configuration has successfully been attained. The obtained results showed that both the proposed algorithm and the biometric identification model based on this developed PPG signal are very promising for contactless recognizing the people with the proposed method. Copyright © 2014 Elsevier Ltd. All rights reserved.
Attention to Distinct Goal-relevant Features Differentially Guides Semantic Knowledge Retrieval.

PubMed

Hanson, Gavin K; Chrysikou, Evangelia G

2017-07-01

A critical aspect of conceptual knowledge is the selective activation of goal-relevant aspects of meaning. Although the contributions of ventrolateral prefrontal and posterior temporal areas to semantic cognition are well established, the precise role of posterior parietal cortex in semantic control remains unknown. Here, we examined whether this region modulates attention to goal-relevant features within semantic memory according to the same principles that determine the salience of task-relevant object properties during visual attention. Using multivoxel pattern analysis, we decoded attentional referents during a semantic judgment task, in which participants matched an object cue to a target according to concrete (i.e., color, shape) or abstract (i.e., function, thematic context) semantic features. The goal-relevant semantic feature participants attended to (e.g., color or shape, function or theme) could be decoded from task-associated cortical activity with above-chance accuracy, a pattern that held for both concrete and abstract semantic features. A Bayesian confusion matrix analysis further identified differential contributions to representing attentional demands toward specific object properties across lateral prefrontal, posterior temporal, and inferior parietal regions, with the dorsolateral pFC supporting distinctions between higher-order properties and the left intraparietal sulcus being the only region supporting distinctions across all semantic features. These results are the first to demonstrate that patterns of neural activity in the parietal cortex are sensitive to which features of a concept are attended to, thus supporting the contributions of posterior parietal cortex to semantic control.
Dissociations between Featural versus Conjunction-based Texture Processing in Infancy: Analyses of Three Potential Contributing Factors.

ERIC Educational Resources Information Center

Bertin, Evelin; Bhatt, Ramesh S.

2001-01-01

Examined three possible explanations for findings that infants detect textural discrepancies based on individual features more readily than on feature conjunctions. Found that none of the proposed factors could explain 5.5-month-olds' superior processing of featural over conjunction-based textural discrepancies. Findings suggest that in infancy,…
FIGENIX: Intelligent automation of genomic annotation: expertise integration in a new software platform

PubMed Central

Gouret, Philippe; Vitiello, Vérane; Balandraud, Nathalie; Gilles, André; Pontarotti, Pierre; Danchin, Etienne GJ

2005-01-01

Background Two of the main objectives of the genomic and post-genomic era are to structurally and functionally annotate genomes which consists of detecting genes' position and structure, and inferring their function (as well as of other features of genomes). Structural and functional annotation both require the complex chaining of numerous different software, algorithms and methods under the supervision of a biologist. The automation of these pipelines is necessary to manage huge amounts of data released by sequencing projects. Several pipelines already automate some of these complex chaining but still necessitate an important contribution of biologists for supervising and controlling the results at various steps. Results Here we propose an innovative automated platform, FIGENIX, which includes an expert system capable to substitute to human expertise at several key steps. FIGENIX currently automates complex pipelines of structural and functional annotation under the supervision of the expert system (which allows for example to make key decisions, check intermediate results or refine the dataset). The quality of the results produced by FIGENIX is comparable to those obtained by expert biologists with a drastic gain in terms of time costs and avoidance of errors due to the human manipulation of data. Conclusion The core engine and expert system of the FIGENIX platform currently handle complex annotation processes of broad interest for the genomic community. They could be easily adapted to new, or more specialized pipelines, such as for example the annotation of miRNAs, the classification of complex multigenic families, annotation of regulatory elements and other genomic features of interest. PMID:16083500
Electron cryotomography of vitrified cells with a Volta phase plate.

PubMed

Fukuda, Yoshiyuki; Laugks, Ulrike; Lučić, Vladan; Baumeister, Wolfgang; Danev, Radostin

2015-05-01

Electron cryotomography provides a means of studying the three dimensional structure of pleomorphic objects, such as organelles or cells, with a resolution of 1-3nm. A limitation in the study of radiation sensitive biological samples is the low signal-to-noise ratio of the tomograms which may obscure fine details. To overcome this limitation, the recently developed Volta phase plate (VPP) was applied in electron cryotomographic studies of a wide range of cellular structures, from magnetotactic bacteria to primary cultured neurons. The results show that the VPP improves contrast significantly and consequently the signal-to-noise ratio of the tomograms, moreover it avoids disturbing fringing artifacts typical for Zernike phase plates. The contrast improvement provided by the VPP was also confirmed in projection images of relatively thick (∼400nm) samples. In order to investigate the respective contributions of the VPP and the energy filter, images acquired with different combinations of the two were compared. Zero-loss energy filtering reduced the background noise in thicker areas of the sample and improved the contrast of features such as poly-β-hydroxybutyrate granules in magnetotactic bacteria, whereas the VPP provided an overall contrast improvement for all sample areas. After 3D reconstruction, tomograms acquired with the combination of a VPP and an energy filter showed structural features in neuronal processes with outstanding clarity. We also show that the VPP can be combined with focused ion beam milling to examine structures embedded deeply inside cells. Thus, we expect that VPP will become a standard element of the electron cryotomography workflow. Copyright © 2015 Elsevier Inc. All rights reserved.
Integration of QSAR and SAR methods for the mechanistic interpretation of predictive models for carcinogenicity

PubMed Central

Fjodorova, Natalja; Novič, Marjana

2012-01-01

The knowledge-based Toxtree expert system (SAR approach) was integrated with the statistically based counter propagation artificial neural network (CP ANN) model (QSAR approach) to contribute to a better mechanistic understanding of a carcinogenicity model for non-congeneric chemicals using Dragon descriptors and carcinogenic potency for rats as a response. The transparency of the CP ANN algorithm was demonstrated using intrinsic mapping technique specifically Kohonen maps. Chemical structures were represented by Dragon descriptors that express the structural and electronic features of molecules such as their shape and electronic surrounding related to reactivity of molecules. It was illustrated how the descriptors are correlated with particular structural alerts (SAs) for carcinogenicity with recognized mechanistic link to carcinogenic activity. Moreover, the Kohonen mapping technique enables one to examine the separation of carcinogens and non-carcinogens (for rats) within a family of chemicals with a particular SA for carcinogenicity. The mechanistic interpretation of models is important for the evaluation of safety of chemicals. PMID:24688639
Smart Point Cloud: Definition and Remaining Challenges

NASA Astrophysics Data System (ADS)

Poux, F.; Hallot, P.; Neuville, R.; Billen, R.

2016-10-01

Dealing with coloured point cloud acquired from terrestrial laser scanner, this paper identifies remaining challenges for a new data structure: the smart point cloud. This concept arises with the statement that massive and discretized spatial information from active remote sensing technology is often underused due to data mining limitations. The generalisation of point cloud data associated with the heterogeneity and temporality of such datasets is the main issue regarding structure, segmentation, classification, and interaction for an immediate understanding. We propose to use both point cloud properties and human knowledge through machine learning to rapidly extract pertinent information, using user-centered information (smart data) rather than raw data. A review of feature detection, machine learning frameworks and database systems indexed both for mining queries and data visualisation is studied. Based on existing approaches, we propose a new 3-block flexible framework around device expertise, analytic expertise and domain base reflexion. This contribution serves as the first step for the realisation of a comprehensive smart point cloud data structure.
[Three-dimensional genome organization: a lesson from the Polycomb-Group proteins].

PubMed

Bantignies, Frédéric

2013-01-01

As more and more genomes are being explored and annotated, important features of three-dimensional (3D) genome organization are just being uncovered. In the light of what we know about Polycomb group (PcG) proteins, we will present the latest findings on this topic. The PcG proteins are well-conserved chromatin factors that repress transcription of numerous target genes. They bind the genome at specific sites, forming chromatin domains of associated histone modifications as well as higher-order chromatin structures. These 3D chromatin structures involve the interactions between PcG-bound regulatory regions at short- and long-range distances, and may significantly contribute to PcG function. Recent high throughput "Chromosome Conformation Capture" (3C) analyses have revealed many other higher order structures along the chromatin fiber, partitioning the genomes into well demarcated topological domains. This revealed an unprecedented link between linear epigenetic domains and chromosome architecture, which might be intimately connected to genome function. © Société de Biologie, 2013.
Structure and substrate recruitment of the human spindle checkpoint kinase Bub1.

PubMed

Kang, Jungseog; Yang, Maojun; Li, Bing; Qi, Wei; Zhang, Chao; Shokat, Kevan M; Tomchick, Diana R; Machius, Mischa; Yu, Hongtao

2008-11-07

In mitosis, the spindle checkpoint detects a single unattached kinetochore, inhibits the anaphase-promoting complex or cyclosome (APC/C), and prevents premature sister chromatid separation. The checkpoint kinase Bub1 contributes to checkpoint sensitivity through phosphorylating the APC/C activator, Cdc20, and inhibiting APC/C catalytically. We report here the crystal structure of the kinase domain of Bub1, revealing the requirement of an N-terminal extension for its kinase activity. Though the activation segment of Bub1 is ordered and has structural features indicative of active kinases, the C-terminal portion of this segment sterically restricts substrate access to the active site. Bub1 uses docking motifs, so-called KEN boxes, outside its kinase domain to recruit Cdc20, one of two known KEN box receptors. The KEN boxes of Bub1 are required for the spindle checkpoint in human cells. Therefore, its unusual active-site conformation and mode of substrate recruitment suggest that Bub1 has an exquisitely tuned specificity for Cdc20.
Influence of laser cladding regimes on structural features and mechanical properties of coatings on titanium substrates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Malyutina, Yulia N., E-mail: iuliiamaliutina@gmail.ru; Lazurenko, Daria V., E-mail: pavlyukova-87@mail.ru; Bataev, Ivan A., E-mail: ivanbataev@ngs.ru

2015-10-27

In this paper an influence of the tantalum content on the structure and properties of surface layers of the titanium alloy doped using a laser treatment technology was investigated. It was found that an increase of a quantity of filler powder per one millimeter of a track length contributed to a rise of the content of undissolved particles in coatings. The maximum thickness of a cladded layer was reached at the mass of powder per the length unit equaled to 5.5 g/cm. Coatings were characterized by the formation of a dendrite structure with attributes of segregation. The width of a quenchedmore » fusion zone grew with an increase in the rate of powder feed to the treated area. Significant strengthening of the titanium surface layer alloyed with tantalum was not observed; however, the presence of undissolved tantalum particles can decrease the hardness of titanium surface layers.« less
Use of high-rise structures for sustainable tourism

NASA Astrophysics Data System (ADS)

Vavilova, Tatiana Ya.; Vyshkin, Efim G.

2018-03-01

The paper deals with such issues as formation and development of the infrastructure of objects for serving tourists in urban environment and specially protected natural areas with particular focus on open tower structures - a type of object which is so popular in Russia. The authors systematize international experience of integrating watchtowers in natural and anthropogenic environment as well as specific features of their modern architectural solutions. A number of examples are given. Summing up the results of the analysis we have come to conclusion that in the field of tourism the most promising tendency in functional use of vertical structures is the demonstration of cultural and natural attractions. It is also noted that in national and natural parks objects of the tower type can be built for other purposes, e.g. for conducting research, monitoring weather conditions and emergency situations. It is shown that the development of infrastructure of high-rise buildings for educational tourism contributes to sustainable development of territories and settlements.
Roles of cations, electronegativity difference, and anionic interlayer interactions in the metallic versus nonmetallic character of Zintl phases related to arsenic.

PubMed

Alemany, Pere; Llunell, Miquel; Canadell, Enric

2008-10-01

A first-principles Density Functional Theory study of several layered solids structurally related to rhombohedral arsenic has been carried out. The electronic structures of rhombohedral arsenic, CaSi(2), CaAl(2)Si(2), KSnSb, and SrSn(2)As(2) are discussed in detail, emphasizing on the origins of their metallic or nonmetallic behaviours. It is found that all of these systems are metallic except KSnSb. Electronegativity differences between the elements in the anionic sublattice and/or direct interlayer interactions play the main role in controlling the conductivity behavior. CaSi(2) exhibits a peculiar feature since the cation directly influences the conductivity but is not essential for its appearance. Cation-anion interactions are shown to have an important covalent contribution, but despite this fact and the metallic character found for most of these phases, the Zintl approach still provides a valid approximation to their electronic structure. (c) 2008 Wiley Periodicals, Inc.
Structural basis of GM-CSF and IL-2 sequestration by the viral decoy receptor GIF

PubMed Central

Felix, Jan; Kandiah, Eaazhisai; De Munck, Steven; Bloch, Yehudi; van Zundert, Gydo C.P.; Pauwels, Kris; Dansercoer, Ann; Novanska, Katka; Read, Randy J.; Bonvin, Alexandre M.J.J.; Vergauwen, Bjorn; Verstraete, Kenneth; Gutsche, Irina; Savvides, Savvas N.

2016-01-01

Subversion of the host immune system by viruses is often mediated by molecular decoys that sequester host proteins pivotal to mounting effective immune responses. The widespread mammalian pathogen parapox Orf virus deploys GIF, a member of the poxvirus immune evasion superfamily, to antagonize GM-CSF (granulocyte macrophage colony-stimulating factor) and IL-2 (interleukin-2), two pleiotropic cytokines of the mammalian immune system. However, structural and mechanistic insights into the unprecedented functional duality of GIF have remained elusive. Here we reveal that GIF employs a dimeric binding platform that sequesters two copies of its target cytokines with high affinity and slow dissociation kinetics to yield distinct complexes featuring mutually exclusive interaction footprints. We illustrate how GIF serves as a competitive decoy receptor by leveraging binding hotspots underlying the cognate receptor interactions of GM-CSF and IL-2, without sharing any structural similarity with the cytokine receptors. Our findings contribute to the tracing of novel molecular mimicry mechanisms employed by pathogenic viruses. PMID:27819269
Flexibility and adaptability in binding of E. coli cytidine repressor to different operators suggests a role in differential gene regulation.

PubMed

Tretyachenko-Ladokhina, Vira; Cocco, Melanie J; Senear, Donald F

2006-09-15

Interactions between DNA-bound transcription factors CytR and CRP regulate the promoters of the Escherichia coli CytR regulon. A distinctive feature of the palindromic CytR operators is highly variable length central spacers (0-9 bp). Previously we demonstrated distinct modes of CytR binding to operators that differ in spacer length. These different modes are characterized by opposite enthalpic and entropic contributions at 25 degrees C. Of particular note were radically different negative DeltaCp values suggesting variable contribution from coupled protein folding and/or DNA structural transitions. We proposed that the CytR DNA binding-domain adopts either a more rigid or flexible DNA-bound conformation in response to the different spacer lengths. More recently, similar effects were shown to contribute to discrimination between operator and non-specific DNA binding by LacR, a CytR homolog. Here we have extended the thermodynamic analysis to the remaining natural CytR operators plus a set of synthetic operators designed to isolate spacing as the single variable. The thermodynamic results show a broad and monotonic range of effects that are primarily dependent on spacer length. The magnitude of effects suggests participation by more than the DNA-binding domain. 15N HSQC NMR and CD spectral analyses were employed to characterize the structural basis for these effects. The results indicate that while CytR forms a well-ordered structure in solution, it is highly dynamic. We propose a model in which a large ensemble of native state conformations narrows upon binding, to an extent governed by operator spacing. This in turn is expected to constrain intermolecular interactions in the CytR-CRP-DNA complex, thus generating operator-specific effects on repression and induction of transcription.
Neutral naturalness from the brother-Higgs model

NASA Astrophysics Data System (ADS)

Serra, Javi; Torre, Riccardo

2018-02-01

We present a version of the twin Higgs mechanism with minimal symmetry structure and particle content. The model is built upon a composite Higgs theory with global S O (6 )/S O (5 ) symmetry breaking. The leading contribution to the Higgs potential, from the top sector, is solely canceled via the introduction of a standard model neutral top partner. We show that the inherent Z2 breaking of this construction is under control and of the right size to achieve electroweak symmetry breaking, with a fine-tuning at the level of 5%-10%, compatibly with the observed Higgs mass. We briefly discuss the particular phenomenological features of this scenario.

The growth of radiative filamentation modes in sheared magnetic fields

NASA Technical Reports Server (NTRS)

Vanhoven, Gerard

1986-01-01

Observations of prominences show them to require well-developed magnetic shear and to have complex small-scale structure. Researchers show here that these features are reflected in the results of the theory of radiative condensation. Researchers studied, in particular, the influence of the nominally negligible contributions of perpendicular (to B) thermal conduction. They find a large number of unstable modes, with closely spaced growth rates. Their scale widths across B show a wide range of longitudinal and transverse sizes, ranging from much larger than to much smaller than the magnetic shear scale, the latter characterization applying particularly in the direction of shear variation.
Decoherence and discrete symmetries in deformed relativistic kinematics

NASA Astrophysics Data System (ADS)

Arzano, Michele

2018-01-01

Models of deformed Poincaré symmetries based on group valued momenta have long been studied as effective modifications of relativistic kinematics possibly capturing quantum gravity effects. In this contribution we show how they naturally lead to a generalized quantum time evolution of the type proposed to model fundamental decoherence for quantum systems in the presence of an evaporating black hole. The same structures which determine such generalized evolution also lead to a modification of the action of discrete symmetries and of the CPT operator. These features can in principle be used to put phenomenological constraints on models of deformed relativistic symmetries using precision measurements of neutral kaons.
Diagnosing pyogenic, brucella and tuberculous spondylitis using histopathology and MRI: A retrospective study.

PubMed

Li, Tao; Liu, Tao; Jiang, Zhensong; Cui, Xingang; Sun, Jianmin

2016-10-01

The present study examined the histopathological and magnetic resonance imaging (MRI) features of pyogenic, brucella and tuberculous spondylitis (PS, BS and TS, respectively). A total of 22 PS, 20 BS and 20 TS patients were included in the study. Histopathological examination was used to assess the lesion structure and composition, and the MRI observation identified the lesion location and signal features. The following histopathological and MRI features were identified significantly more in patients with PS than in patients with BS and TS: Predominant neutrophil infiltration, abnormal intervertebral disk signal, lesions on the ventral and lateral sides of the vertebral bodies, and thick and irregular abscess walls. The following histopathological and MRI features were identified significantly more in patients with BS than in patients with PS and TS: Predominant lymphocyte infiltration, new bone formation, epithelioid granuloma, lesions on the ventral sides of the vertebral bodies, no, or very mild, vertebral body deformation, no abnormal paraspinal soft tissue signal, no intraosseous or paraspinal abscesses, and thin and irregular abscess walls. The following histopathological and MRI features were identified significantly more in patients with TS than in patients with BS and PS: Sequestrum, Langerhans giant cells, caseous necrosis, lesions primarily in the thoracic region and on the lateral sides of the vertebral bodies, no obvious intervertebral disk damage, obvious vertebral body deformation, abnormal paraspinal soft tissue signal, intraosseous or paraspinal abscesses, and thin and smooth abscess walls. In conclusion, it can be suggested that these significant differences in histopathological and MRI features between the three different types of spondylitis may contribute towards the differential diagnosis of the diseases.
Feature selection and definition for contours classification of thermograms in breast cancer detection

NASA Astrophysics Data System (ADS)

Jagodziński, Dariusz; Matysiewicz, Mateusz; Neumann, Łukasz; Nowak, Robert M.; Okuniewski, Rafał; Oleszkiewicz, Witold; Cichosz, Paweł

2016-09-01

This contribution introduces the method of cancer pathologies detection on breast skin temperature distribution images. The use of thermosensitive foils applied to the breasts skin allows to create thermograms, which displays the amount of infrared energy emitted by all breast cells. The significant foci of hyperthermia or inflammation are typical for cancer cells. That foci can be recognized on thermograms as a contours, which are the areas of higher temperature. Every contour can be converted to a feature set that describe it, using the raw, central, Hu, outline, Fourier and colour moments of image pixels processing. This paper defines also the new way of describing a set of contours through theirs neighbourhood relations. Contribution introduces moreover the way of ranking and selecting most relevant features. Authors used Neural Network with Gevrey`s concept and recursive feature elimination, to estimate feature importance.
BRAIN TUMOR SEGMENTATION WITH SYMMETRIC TEXTURE AND SYMMETRIC INTENSITY-BASED DECISION FORESTS.

PubMed

Bianchi, Anthony; Miller, James V; Tan, Ek Tsoon; Montillo, Albert

2013-04-01

Accurate automated segmentation of brain tumors in MR images is challenging due to overlapping tissue intensity distributions and amorphous tumor shape. However, a clinically viable solution providing precise quantification of tumor and edema volume would enable better pre-operative planning, treatment monitoring and drug development. Our contributions are threefold. First, we design efficient gradient and LBPTOP based texture features which improve classification accuracy over standard intensity features. Second, we extend our texture and intensity features to symmetric texture and symmetric intensity which further improve the accuracy for all tissue classes. Third, we demonstrate further accuracy enhancement by extending our long range features from 100mm to a full 200mm. We assess our brain segmentation technique on 20 patients in the BraTS 2012 dataset. Impact from each contribution is measured and the combination of all the features is shown to yield state-of-the-art accuracy and speed.
Aging, selective attention, and feature integration.

PubMed

Plude, D J; Doussard-Roosevelt, J A

1989-03-01

This study used feature-integration theory as a means of determining the point in processing at which selective attention deficits originate. The theory posits an initial stage of processing in which features are registered in parallel and then a serial process in which features are conjoined to form complex stimuli. Performance of young and older adults on feature versus conjunction search is compared. Analyses of reaction times and error rates suggest that elderly adults in addition to young adults, can capitalize on the early parallel processing stage of visual information processing, and that age decrements in visual search arise as a result of the later, serial stage of processing. Analyses of a third, unconfounded, conjunction search condition reveal qualitatively similar modes of conjunction search in young and older adults. The contribution of age-related data limitations is found to be secondary to the contribution of age decrements in selective attention.
Temporal evolution of ion spectral structures during a geomagnetic storm: Observations and modeling

NASA Astrophysics Data System (ADS)

Ferradas, C.; Zhang, J.; Spence, H. E.; Kistler, L. M.; Larsen, B.; Reeves, G. D.; Skoug, R. M.; Funsten, H. O.

2016-12-01

During the last decades several missions have recorded the presence of dynamic spectral features of energetic ions in the inner magnetosphere. We present a case study of the temporal evolution of H+, He+, and O+ spectral structures throughout the geomagnetic storm of 2 October 2013. We use data from the Helium, Oxygen, Proton, and Electron (HOPE) mass spectrometer onboard Van Allen Probe A to analyze the spectral structures in the energy range of 1- 50 keV. We find that the characteristics of the ion structures follow a cyclic pattern, the observed features changing dramatically as the storm starts and then returning to its initial pre-storm state. Quiet, pre-storm times are characterized by multiple and often complex flux structures at narrow energy bands. During the storm main phase, the observed features become simple, with no nose structures or only one nose structure present in the energy-time spectrograms. As the inner magnetosphere recovers from the storm, more complex structures appear once again. Additionally, the heavy ion spectral features are generally more complex than the H+ features, with multiple noses being observed more often in the heavy ion spectra. We use a model of ion drift and losses due to charge exchange to understand the formation of the spectral features and their species dependence.
Using Neutron Scattering and Mercury Intrusion Techniques to Characterize Micro- and Nano-Pore Structure of Shale

NASA Astrophysics Data System (ADS)

Zhang, Y.; Barber, T.; Hu, Q.; Bleuel, M.

2017-12-01

The micro- and nano-pore structure of oil shale plays a critical role in hydrocarbon storage and migration. This study aims to characterize the pore structure of three Bakken members (i.e., upper organic-rich shale, middle silty/sandy dolomites, and lower organic-rich shale), through small and ultra-small angle neutron scattering (SANS and USANS) techniques, as well as mercury injection capillary pressure (MICP) analyses. SANS/USANS have the capabilities of measuring total porosity (connected and closed porosity) across nm-mm spectrum, not measurable than other fluid-invasion approaches, such as MICP which obtains connected porosity and pore-throat size distribution. Results from both techniques exhibit different features of upper/lower Bakken and middle Bakken, as a result of various mineral composition and organic matter contents. Middle Bakken is primarily dominated by the mineral pores, while in the upper and lower Bakken, organic pores contribute a significant portion of total porosity. A combination of USANS/SANS and MICP techniques gives a comprehensive picture of shale micro- and nano-pore structure.
Probing Protein Structure in Vivo with FRET

PubMed Central

Davis, Trisha; Muller, Eric

2012-01-01

Fluorescence resonance energy transfer (FRET) is widely used to construct probes for cellular activities and to complement two-hybrid results that predict protein-protein interactions. The Yeast Resource Center promotes an underutilized potential of FRET as an in vivo tool to position proteins within low resolution structures derived from electron microscopy. The success of this approach using widefield microscopy depends upon the choice of filter sets, standardized image acquisition, a robust metric and controls matched to the structure under investigation. A comparison of various CFP and YFP filter combinations from Chroma and Semrock demonstrated the strength of the Chroma filters when coupled with our FRET metric, termed FretR. Coupling CFP and YFP to a selection of proteins of known structure allowed us to create a standard curve of FretR versus distance. How well other FRET metrics conform was also evaluated. Finally FretR was linked to an approximation of the efficiency of energy transfer. Together this feature set has allowed us to contribute to our understanding of the organization of the yeast spindle pole body, cohesin complex and gamma-tubulin complex.
Structure of CC Chemokine Receptor 5 with a Potent Chemokine Antagonist Reveals Mechanisms of Chemokine Recognition and Molecular Mimicry by HIV

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zheng, Yi; Han, Gye Won; Abagyan, Ruben

CCR5 is the primary chemokine receptor utilized by HIV to infect leukocytes, whereas CCR5 ligands inhibit infection by blocking CCR5 engagement with HIV gp120. To guide the design of improved therapeutics, we solved the structure of CCR5 in complex with chemokine antagonist [5P7]CCL5. Several structural features appeared to contribute to the anti-HIV potency of [5P7]CCL5, including the distinct chemokine orientation relative to the receptor, the near-complete occupancy of the receptor binding pocket, the dense network of intermolecular hydrogen bonds, and the similarity of binding determinants with the FDA-approved HIV inhibitor Maraviroc. Molecular modeling indicated that HIV gp120 mimicked the chemokinemore » interaction with CCR5, providing an explanation for the ability of CCR5 to recognize diverse ligands and gp120 variants. Our findings reveal that structural plasticity facilitates receptor-chemokine specificity and enables exploitation by HIV, and provide insight into the design of small molecule and protein inhibitors for HIV and other CCR5-mediated diseases.« less
The communicative potential of bat echolocation pulses.

PubMed

Jones, Gareth; Siemers, Björn M

2011-05-01

Ecological constraints often shape the echolocation pulses emitted by bat species. Consequently some (but not all) bats emit species-specific echolocation pulses. Because echolocation pulses are often intense and emitted at high rates, they are potential targets for eavesdropping by other bats. Echolocation pulses can also vary within species according to sex, body size, age, social group and geographic location. Whether these features can be recognised by other bats can only be determined reliably by playback experiments, which have shown that echolocation pulses do provide sufficient information for the identification of sex and individual in one species. Playbacks also show that bats can locate conspecifics and heterospecifics at foraging and roost sites by eavesdropping on echolocation pulses. Guilds of echolocating bat species often partition their use of pulse frequencies. Ecology, allometric scaling and phylogeny play roles here, but are not sufficient to explain this partitioning. Evidence is accumulating to support the hypothesis that frequency partitioning evolved to facilitate intraspecific communication. Acoustic character displacement occurs in at least one instance. Future research can relate genetic population structure to regional variation in echolocation pulse features and elucidate those acoustic features that most contribute to discrimination of individuals.
Feature-opinion pair identification of product reviews in Chinese: a domain ontology modeling method

NASA Astrophysics Data System (ADS)

Yin, Pei; Wang, Hongwei; Guo, Kaiqiang

2013-03-01

With the emergence of the new economy based on social media, a great amount of consumer feedback on particular products are conveyed through wide-spreading product online reviews, making opinion mining a growing interest for both academia and industry. According to the characteristic mode of expression in Chinese, this research proposes an ontology-based linguistic model to identify the basic appraisal expression in Chinese product reviews-"feature-opinion pair (FOP)." The product-oriented domain ontology is constructed automatically at first, then algorithms to identify FOP are designed by mapping product features and opinions to the conceptual space of the domain ontology, and finally comparative experiments are conducted to evaluate the model. Experimental results indicate that the performance of the proposed approach in this paper is efficient in obtaining a more accurate result compared to the state-of-art algorithms. Furthermore, through identifying and analyzing FOPs, the unstructured product reviews are converted into structured and machine-sensible expression, which provides valuable information for business application. This paper contributes to the related research in opinion mining by developing a solid foundation for further sentiment analysis at a fine-grained level and proposing a general way for automatic ontology construction.
Distribution of the Crustal Magnetic Field in Sichuan-Yunnan Region, Southwest China

PubMed Central

Bai, Chunhua; Kang, Guofa; Gao, Guoming

2014-01-01

Based on the new and higher degree geomagnetic model NGDC-720-V3, we have investigated the spatial distribution, the altitude decay characteristics of the crustal magnetic anomaly, the contributions from different wavelength bands to the anomaly, and the relationship among the anomaly, the geological structure, and the geophysical field in Sichuan-Yunnan region of China. It is noted that the most outstanding feature in this area is the strong positive magnetic anomaly in Sichuan Basin, a geologically stable block. Contrasting with this feature, a strong negative anomaly can be seen nearby in Longmen Mountain block, an active block. This contradiction implies a possible relationship between the magnetic field and the geological activity. Completely different feature in magnetic field distribution is seen in the central Yunnan block, another active region, where positive and negative anomalies distribute alternatively, showing a complex magnetic anomaly map. Some fault belts, such as the Longmen Mountain fault, Lijiang-Xiaojinhe fault, and the Red River fault, are the transitional zones of strong and weak or negative and positive anomalies. The corresponding relationship between the magnetic anomaly and the geophysical fields was confirmed. PMID:25243232
Intuitive representation of surface properties of biomolecules using BioBlender.

PubMed

Andrei, Raluca Mihaela; Callieri, Marco; Zini, Maria Francesca; Loni, Tiziana; Maraziti, Giuseppe; Pan, Mike Chen; Zoppè, Monica

2012-03-28

In living cells, proteins are in continuous motion and interaction with the surrounding medium and/or other proteins and ligands. These interactions are mediated by protein features such as electrostatic and lipophilic potentials. The availability of protein structures enables the study of their surfaces and surface characteristics, based on atomic contribution. Traditionally, these properties are calculated by physico-chemical programs and visualized as range of colors that vary according to the tool used and imposes the necessity of a legend to decrypt it. The use of color to encode both characteristics makes the simultaneous visualization almost impossible, requiring these features to be visualized in different images. In this work, we describe a novel and intuitive code for the simultaneous visualization of these properties. Recent advances in 3D animation and rendering software have not yet been exploited for the representation of biomolecules in an intuitive, animated form. For our purpose we use Blender, an open-source, free, cross-platform application used professionally for 3D work. On the basis Blender, we developed BioBlender, dedicated to biological work: elaboration of protein motion with simultaneous visualization of their chemical and physical features. Electrostatic and lipophilic potentials are calculated using physico-chemical software and scripts, organized and accessed through BioBlender interface. A new visual code is introduced for molecular lipophilic potential: a range of optical features going from smooth-shiny for hydrophobic regions to rough-dull for hydrophilic ones. Electrostatic potential is represented as animated line particles that flow along field lines, proportional to the total charge of the protein. Our system permits visualization of molecular features and, in the case of moving proteins, their continuous perception, calculated for each conformation during motion. Using real world tactile/sight feelings, the nanoscale world of proteins becomes more understandable, familiar to our everyday life, making it easier to introduce "un-seen" phenomena (concepts) such as hydropathy or charges. Moreover, this representation contributes to gain insight into molecular functions by drawing viewer's attention to the most active regions of the protein. The program, available for Windows, Linux and MacOS, can be downloaded freely from the dedicated website http://www.bioblender.eu.
Intuitive representation of surface properties of biomolecules using BioBlender

PubMed Central

2012-01-01

Background In living cells, proteins are in continuous motion and interaction with the surrounding medium and/or other proteins and ligands. These interactions are mediated by protein features such as electrostatic and lipophilic potentials. The availability of protein structures enables the study of their surfaces and surface characteristics, based on atomic contribution. Traditionally, these properties are calculated by physico-chemical programs and visualized as range of colors that vary according to the tool used and imposes the necessity of a legend to decrypt it. The use of color to encode both characteristics makes the simultaneous visualization almost impossible, requiring these features to be visualized in different images. In this work, we describe a novel and intuitive code for the simultaneous visualization of these properties. Methods Recent advances in 3D animation and rendering software have not yet been exploited for the representation of biomolecules in an intuitive, animated form. For our purpose we use Blender, an open-source, free, cross-platform application used professionally for 3D work. On the basis Blender, we developed BioBlender, dedicated to biological work: elaboration of protein motion with simultaneous visualization of their chemical and physical features. Electrostatic and lipophilic potentials are calculated using physico-chemical software and scripts, organized and accessed through BioBlender interface. Results A new visual code is introduced for molecular lipophilic potential: a range of optical features going from smooth-shiny for hydrophobic regions to rough-dull for hydrophilic ones. Electrostatic potential is represented as animated line particles that flow along field lines, proportional to the total charge of the protein. Conclusions Our system permits visualization of molecular features and, in the case of moving proteins, their continuous perception, calculated for each conformation during motion. Using real world tactile/sight feelings, the nanoscale world of proteins becomes more understandable, familiar to our everyday life, making it easier to introduce "un-seen" phenomena (concepts) such as hydropathy or charges. Moreover, this representation contributes to gain insight into molecular functions by drawing viewer's attention to the most active regions of the protein. The program, available for Windows, Linux and MacOS, can be downloaded freely from the dedicated website http://www.bioblender.eu PMID:22536962
A combinatorial feature selection approach to describe the QSAR of dual site inhibitors of acetylcholinesterase.

PubMed

Asadabadi, Ebrahim Barzegari; Abdolmaleki, Parviz; Barkooie, Seyyed Mohsen Hosseini; Jahandideh, Samad; Rezaei, Mohammad Ali

2009-12-01

Regarding the great potential of dual binding site inhibitors of acetylcholinesterase as the future potent drugs of Alzheimer's disease, this study was devoted to extraction of the most effective structural features of these inhibitors from among a large number of quantitative descriptors. To do this, we adopted a unique approach in quantitative structure-activity relationships. An efficient feature selection method was emphasized in such an approach, using the confirmative results of different routine and novel feature selection methods. The proposed methods generated quite consistent results ensuring the effectiveness of the selected structural features.
What makes community engagement effective?: Lessons from the Eliminate Dengue Program in Queensland Australia.

PubMed

Kolopack, Pamela A; Parsons, Janet A; Lavery, James V

2015-04-01

Worldwide, more than 40% of the population is at risk from dengue and recent estimates suggest that up to 390 million dengue infections are acquired every year. The Eliminate Dengue (ED) Program is investigating the use of Wolbachia-infected, transmission-compromised, mosquitoes to reduce dengue transmission. Previous introductions of genetically-modified strategies for dengue vector control have generated controversy internationally by inadequately engaging host communities. Community Engagement (CE) was a key component of the ED Program's initial open release trials in Queensland Australia. Their approach to CE was perceived as effective by the ED team's senior leadership, members of its CE team, and by its funders, but if and why this was the case was unclear. We conducted a qualitative case study of the ED Program's approach to CE to identify and critically examine its components, and to explain whether and how these efforts contributed to the support received by stakeholders. In-depth semi-structured interviews were conducted with 24 participants with a range of experiences and perspectives related to the ED Program's CE activities. Our analytic approach combined techniques of grounded theory and qualitative description. The ED Program's approach to CE reflected four foundational features: 1) enabling conditions; 2) leadership; 3) core commitments and guiding values; and 4) formative social science research. These foundations informed five key operational practices: 1) building the CE team; 2) integrating CE into management practices; 3) discerning the community of stakeholders; 4) establishing and maintaining a presence in the community; and 5) socializing the technology and research strategy. We also demonstrate how these practices contributed to stakeholders' willingness to support the trials. Our case study has identified, and explained the functional relationships among, the critical features of the ED Program's approach to CE. It has also illuminated how these features were meaningful to stakeholders and contributed to garnering support within the host communities for the open-release trials. Our findings reveal how translating ethical intentions into effective action is more socially complex than is currently reflected in the CE literature. Because our case study delineates the critical features of the ED Program's approach to CE, it can serve as a framework for other programs to follow when designing their own strategies. And because the findings outline a theory of change for CE, it can also serve as a starting point for developing an evaluation framework for CE.
A structural SVM approach for reference parsing.

PubMed

Zhang, Xiaoli; Zou, Jie; Le, Daniel X; Thoma, George R

2011-06-09

Automated extraction of bibliographic data, such as article titles, author names, abstracts, and references is essential to the affordable creation of large citation databases. References, typically appearing at the end of journal articles, can also provide valuable information for extracting other bibliographic data. Therefore, parsing individual reference to extract author, title, journal, year, etc. is sometimes a necessary preprocessing step in building citation-indexing systems. The regular structure in references enables us to consider reference parsing a sequence learning problem and to study structural Support Vector Machine (structural SVM), a newly developed structured learning algorithm on parsing references. In this study, we implemented structural SVM and used two types of contextual features to compare structural SVM with conventional SVM. Both methods achieve above 98% token classification accuracy and above 95% overall chunk-level accuracy for reference parsing. We also compared SVM and structural SVM to Conditional Random Field (CRF). The experimental results show that structural SVM and CRF achieve similar accuracies at token- and chunk-levels. When only basic observation features are used for each token, structural SVM achieves higher performance compared to SVM since it utilizes the contextual label features. However, when the contextual observation features from neighboring tokens are combined, SVM performance improves greatly, and is close to that of structural SVM after adding the second order contextual observation features. The comparison of these two methods with CRF using the same set of binary features show that both structural SVM and CRF perform better than SVM, indicating their stronger sequence learning ability in reference parsing.
Insights from Molecular Dynamics Simulations: Structural Basis for the V567D Mutation-Induced Instability of Zebrafish Alpha-Dystroglycan and Comparison with the Murine Model

PubMed Central

Pirolli, Davide; Sciandra, Francesca; Bozzi, Manuela; Giardina, Bruno; Brancaccio, Andrea; De Rosa, Maria Cristina

2014-01-01

A missense amino acid mutation of valine to aspartic acid in 567 position of alpha-dystroglycan (DG), identified in dag1-mutated zebrafish, results in a reduced transcription and a complete absence of the protein. Lacking experimental structural data for zebrafish DG domains, the detailed mechanism for the observed mutation-induced destabilization of the DG complex and membrane damage, remained unclear. With the aim to contribute to a better clarification of the structure-function relationships featuring the DG complex, three-dimensional structural models of wild-type and mutant (V567D) C-terminal domain of alpha-DG from zebrafish were constructed by a template-based modelling approach. We then ran extensive molecular dynamics (MD) simulations to reveal the structural and dynamic properties of the C-terminal domain and to evaluate the effect of the single mutation on alpha-DG stability. A comparative study has been also carried out on our previously generated model of murine alpha-DG C-terminal domain including the I591D mutation, which is topologically equivalent to the V567D mutation found in zebrafish. Trajectories from MD simulations were analyzed in detail, revealing extensive structural disorder involving multiple beta-strands in the mutated variant of the zebrafish protein whereas local effects have been detected in the murine protein. A biochemical analysis of the murine alpha-DG mutant I591D confirmed a pronounced instability of the protein. Taken together, the computational and biochemical analysis suggest that the V567D/I591D mutation, belonging to the G beta-strand, plays a key role in inducing a destabilization of the alpha-DG C-terminal Ig-like domain that could possibly affect and propagate to the entire DG complex. The structural features herein identified may be of crucial help to understand the molecular basis of primary dystroglycanopathies. PMID:25078606
Insights from molecular dynamics simulations: structural basis for the V567D mutation-induced instability of zebrafish alpha-dystroglycan and comparison with the murine model.

PubMed

Pirolli, Davide; Sciandra, Francesca; Bozzi, Manuela; Giardina, Bruno; Brancaccio, Andrea; De Rosa, Maria Cristina

2014-01-01

A missense amino acid mutation of valine to aspartic acid in 567 position of alpha-dystroglycan (DG), identified in dag1-mutated zebrafish, results in a reduced transcription and a complete absence of the protein. Lacking experimental structural data for zebrafish DG domains, the detailed mechanism for the observed mutation-induced destabilization of the DG complex and membrane damage, remained unclear. With the aim to contribute to a better clarification of the structure-function relationships featuring the DG complex, three-dimensional structural models of wild-type and mutant (V567D) C-terminal domain of alpha-DG from zebrafish were constructed by a template-based modelling approach. We then ran extensive molecular dynamics (MD) simulations to reveal the structural and dynamic properties of the C-terminal domain and to evaluate the effect of the single mutation on alpha-DG stability. A comparative study has been also carried out on our previously generated model of murine alpha-DG C-terminal domain including the I591D mutation, which is topologically equivalent to the V567D mutation found in zebrafish. Trajectories from MD simulations were analyzed in detail, revealing extensive structural disorder involving multiple beta-strands in the mutated variant of the zebrafish protein whereas local effects have been detected in the murine protein. A biochemical analysis of the murine alpha-DG mutant I591D confirmed a pronounced instability of the protein. Taken together, the computational and biochemical analysis suggest that the V567D/I591D mutation, belonging to the G beta-strand, plays a key role in inducing a destabilization of the alpha-DG C-terminal Ig-like domain that could possibly affect and propagate to the entire DG complex. The structural features herein identified may be of crucial help to understand the molecular basis of primary dystroglycanopathies.

Discrete dipole approximation models of chrystalline forsterite: Applications to cometary crystalline silicates

NASA Astrophysics Data System (ADS)

Lindsay, Sean Stephen

The shape, size, and composition of crystalline silicates observed in comet comae and external proto-planetary disks are indicative of the formation and evolution of the dust grains during the processes of planetary formation. In this dissertation, I present the 3 -- 40 mum absorption efficiencies( Qabs) of irregularly shaped forsterite crystals computed with the discrete dipole approximation (DDA) code DDSCAT developed by Draine and Flatau and run on the NASA Advanced Supercomputing facility Pleiades. An investigation of grain shapes ranging from spheroidal to irregular indicate that the strong spectral features from forsterite are sensitive to grain shape and are potentially degenerate with the effects of crystal solid state composition (Mg-content). The 10, 11, 18, 23, and 33.5 mum features are found to be the most crystal shape sensitive and should be avoided in determining Mg-content. The distinct spectral features for the three shape classes are connected with crystal formation environment using a condensation experiment by (Kobatake et al., 2008). The condensation experiment demonstrates that condensed forsterite crystal shapes are dependent on the condensation environmental temperature. I generate DDSCAT target analog shapes to the condensed crystal shapes. These analog shapes are represented by the three shape classes: 1) equant, 2) a, c-columns, and 3) b-shortened platelets. Each of these shape classes exhibit distinct spectral features that can be used to interpret grain shape characteristics from 8 --- 40 mum spectroscopy of astronomical objects containing crystalline silicates. Synthetic spectral energy distributions (SEDs) of the coma of Hale-Bopp at rh = 2.8 AU are generated by thermally modeling the flux contributions of 5 mineral species present in comets. The synthetic SEDs are constrained using a chi2- minimization technique. The mineral species are amorphous carbon, amorphous pyroxene, amorphous olivine, crystalline enstatite, and crystalline forsterite. Using the DDSCAT computed absorption efficiencies for a large variety of forsterite crystal shapes, which are computed for 66 grain sizes between 0.1 -- 5.0 mum, the flux contribution of irregularly shaped forsterite is computed. The forsterite flux contribution is then summed with the amorphous and crystalline enstatite contributions to generate the total synthetic SED. The DDSCAT forsterite grain shape synthetic SEDs reveal that the crystalline silicates in the coma of Hale-Bopp are irregular in shape with two distinct shape characteristics related to specific formation mechanisms: 1) equant grains with sharp ( ≲ 90°) angles between the faces, edges, and vertices that formed as high temperature condensates in the inner 1 -- 3 AU radial region of the Solar System's protoplanetary disk; and 2) c-shortened platelet shapes that likely formed from collisional processing of the crystals. The 8 -- 40 mum silicate spectral features of Hale-Bopp's coma are compared to the silicate spectral features of the comae of 17P/Holmes during 2007 outburst and 9P/Tempel 1 during the Deep Impact experiment to show that the silicate features with crystalline resonances are remarkably similar. The similarity in silicate spectral features suggests that the grain populations in the comae of these comets are similar in shape, size, and compositon. However, Hale-Bopp is a nearly isotropic comet (NIC) that dynamically came from the Oort cloud, and 17P and 9P are ecliptic comets (ECs) that dynamically came from the Scattered Disk. The different dynamical source regions yet similar silicate (amorphous and crystalline) grain populations suggest that ECs and NICs innately have similar grains and that the typically weaker silicate features of ECs are an effect of the surface grains becoming compacted with numerous perihelion passages. Hence, the differences in silicate between ECs and NICs are the result of grain structure and not grain composition. (Abstract shortened by UMI.)
User applications driven by the community contribution framework MPContribs in the Materials Project

DOE PAGES

Huck, P.; Gunter, D.; Cholia, S.; ...

2015-10-12

This paper discusses how the MPContribs framework in the Materials Project (MP) allows user-contributed data to be shown and analyzed alongside the core MP database. The MP is a searchable database of electronic structure properties of over 65,000 bulk solid materials, which is accessible through a web-based science-gateway. We describe the motivation for enabling user contributions to the materials data and present the framework's features and challenges in the context of two real applications. These use cases illustrate how scientific collaborations can build applications with their own 'user-contributed' data using MPContribs. The Nanoporous Materials Explorer application provides a unique searchmore » interface to a novel dataset of hundreds of thousands of materials, each with tables of user-contributed values related to material adsorption and density at varying temperature and pressure. The Unified Theoretical and Experimental X-ray Spectroscopy application discusses a full workflow for the association, dissemination, and combined analyses of experimental data from the Advanced Light Source with MP's theoretical core data, using MPContribs tools for data formatting, management, and exploration. The capabilities being developed for these collaborations are serving as the model for how new materials data can be incorporated into the MP website with minimal staff overhead while giving powerful tools for data search and display to the user community.« less
Subsurface structures of buried features in the lunar Procellarum region

NASA Astrophysics Data System (ADS)

Wang, Wenrui; Heki, Kosuke

2017-07-01

The Gravity Recovery and Interior Laboratory (GRAIL) mission unraveled numbers of features showing strong gravity anomalies without prominent topographic signatures in the lunar Procellarum region. These features, located in different geologic units, are considered to have complex subsurface structures reflecting different evolution processes. By using the GRAIL level-1 data, we estimated the free-air and Bouguer gravity anomalies in several selected regions including such intriguing features. With the three-dimensional inversion technique, we recovered subsurface density structures in these regions.
Virus-host interactions: insights from the replication cycle of the large Paramecium bursaria chlorella virus.

PubMed

Milrot, Elad; Mutsafi, Yael; Fridmann-Sirkis, Yael; Shimoni, Eyal; Rechav, Katya; Gurnon, James R; Van Etten, James L; Minsky, Abraham

2016-01-01

The increasing interest in cytoplasmic factories generated by eukaryotic-infecting viruses stems from the realization that these highly ordered assemblies may contribute fundamental novel insights to the functional significance of order in cellular biology. Here, we report the formation process and structural features of the cytoplasmic factories of the large dsDNA virus Paramecium bursaria chlorella virus 1 (PBCV-1). By combining diverse imaging techniques, including scanning transmission electron microscopy tomography and focused ion beam technologies, we show that the architecture and mode of formation of PBCV-1 factories are significantly different from those generated by their evolutionary relatives Vaccinia and Mimivirus. Specifically, PBCV-1 factories consist of a network of single membrane bilayers acting as capsid templates in the central region, and viral genomes spread throughout the host cytoplasm but excluded from the membrane-containing sites. In sharp contrast, factories generated by Mimivirus have viral genomes in their core, with membrane biogenesis region located at their periphery. Yet, all viral factories appear to share structural features that are essential for their function. In addition, our studies support the notion that PBCV-1 infection, which was recently reported to result in significant pathological outcomes in humans and mice, proceeds through a bacteriophage-like infection pathway. © 2015 John Wiley & Sons Ltd.
Highly Stereoselective Synthesis of a Compound Collection Based on the Bicyclic Scaffolds of Natural Products.

PubMed

Annamalai, Murali; Hristeva, Stanimira; Bielska, Martyna; Ortega, Raquel; Kumar, Kamal

2017-05-18

Despite the great contribution of natural products in the history of successful drug discovery, there are significant limitations that persuade the pharmaceutical industry to evade natural products in drug discovery research. The extreme scarcity as well as structural complexity of natural products renders their practical synthetic access and further modifications extremely challenging. Although other alternative technologies, particularly combinatorial chemistry, were embraced by the pharmaceutical industry to get quick access to a large number of small molecules with simple frameworks that often lack three-dimensional complexity, hardly any success was achieved in the discovery of lead molecules. To acquire chemotypes beholding structural features of natural products, for instance high sp ³ character, the synthesis of compound collections based on core-scaffolds of natural products presents a promising strategy. Here, we report a natural product inspired synthesis of six different chemotypes and their derivatives for drug discovery research. These bicyclic hetero- and carbocyclic scaffolds are highly novel, rich in sp ³ features and with ideal physicochemical properties to display drug likeness. The functional groups on the scaffolds were exploited further to generate corresponding compound collections. Synthesis of two of these collections exemplified with ca. 350 compounds are each also presented. The whole compound library is being exposed to various biological screenings within the European Lead Factory consortium.
Internal Domains of Natural Porous Media Revealed: Critical Locations for Transport, Storage, and Chemical Reaction

DOE PAGES

Zachara, John; Brantley, Sue; Chorover, Jon; ...

2016-02-05

Internal pore domains exist within rocks, lithic fragments, subsurface sediments, and soil aggregates. These domains, termed internal domains in porous media (IDPM), represent a subset of a material’s porosity, contain a significant fraction of their porosity as nanopores, dominate the reactive surface area of diverse media types, and are important locations for chemical reactivity and fluid storage. IDPM are key features controlling hydrocarbon release from shales in hydraulic fracture systems, organic matter decomposition in soil, weathering and soil formation, and contaminant behavior in the vadose zone and groundwater. It is traditionally difficult to interrogate, advances in instrumentation and imaging methodsmore » are providing new insights on the physical structures and chemical attributes of IDPM, and their contributions to system behaviors. We discuss analytical methods to characterize IDPM, evaluate information on their size distributions, connectivity, and extended structures; determine whether they exhibit unique chemical reactivity; and assess the potential for their inclusion in reactive transport models. Moreover, ongoing developments in measurement technologies and sensitivity, and computer-assisted interpretation will improve understanding of these critical features in the future. Finally, impactful research opportunities exist to advance understanding of IDPM, and to incorporate their effects in reactive transport models for improved environmental simulation and prediction.« less
Structural characterization of the thermostable Bradyrhizobium japonicumD-sorbitol dehydrogenase.

PubMed

Fredslund, Folmer; Otten, Harm; Gemperlein, Sabrina; Poulsen, Jens Christian N; Carius, Yvonne; Kohring, Gert Wieland; Lo Leggio, Leila

2016-11-01

Bradyrhizobium japonicum sorbitol dehydrogenase is NADH-dependent and is active at elevated temperatures. The best substrate is D-glucitol (a synonym for D-sorbitol), although L-glucitol is also accepted, giving it particular potential in industrial applications. Crystallization led to a hexagonal crystal form, with crystals diffracting to 2.9 Å resolution. In attempts to phase the data, a molecular-replacement solution based upon PDB entry 4nbu (33% identical in sequence to the target) was found. The solution contained one molecule in the asymmetric unit, but a tetramer similar to that found in other short-chain dehydrogenases, including the search model, could be reconstructed by applying crystallographic symmetry operations. The active site contains electron density consistent with D-glucitol and phosphate, but there was not clear evidence for the binding of NADH. In a search for the features that determine the thermostability of the enzyme, the T m for the orthologue from Rhodobacter sphaeroides, for which the structure was already known, was also determined, and this enzyme proved to be considerably less thermostable. A continuous β-sheet is formed between two monomers in the tetramer of the B. japonicum enzyme, a feature not generally shared by short-chain dehydrogenases, and which may contribute to thermostability, as may an increased Pro/Gly ratio.
Novel structural features drive DNA binding properties of Cmr, a CRP family protein in TB complex mycobacteria.

PubMed

Ranganathan, Sridevi; Cheung, Jonah; Cassidy, Michael; Ginter, Christopher; Pata, Janice D; McDonough, Kathleen A

2018-01-09

Mycobacterium tuberculosis (Mtb) encodes two CRP/FNR family transcription factors (TF) that contribute to virulence, Cmr (Rv1675c) and CRPMt (Rv3676). Prior studies identified distinct chromosomal binding profiles for each TF despite their recognizing overlapping DNA motifs. The present study shows that Cmr binding specificity is determined by discriminator nucleotides at motif positions 4 and 13. X-ray crystallography and targeted mutational analyses identified an arginine-rich loop that expands Cmr's DNA interactions beyond the classical helix-turn-helix contacts common to all CRP/FNR family members and facilitates binding to imperfect DNA sequences. Cmr binding to DNA results in a pronounced asymmetric bending of the DNA and its high level of cooperativity is consistent with DNA-facilitated dimerization. A unique N-terminal extension inserts between the DNA binding and dimerization domains, partially occluding the site where the canonical cAMP binding pocket is found. However, an unstructured region of this N-terminus may help modulate Cmr activity in response to cellular signals. Cmr's multiple levels of DNA interaction likely enhance its ability to integrate diverse gene regulatory signals, while its novel structural features establish Cmr as an atypical CRP/FNR family member. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.
Functional mesoporous silica nanoparticles for bio-imaging applications.

PubMed

Cha, Bong Geun; Kim, Jaeyun

2018-03-22

Biomedical investigations using mesoporous silica nanoparticles (MSNs) have received significant attention because of their unique properties including controllable mesoporous structure, high specific surface area, large pore volume, and tunable particle size. These unique features make MSNs suitable for simultaneous diagnosis and therapy with unique advantages to encapsulate and load a variety of therapeutic agents, deliver these agents to the desired location, and release the drugs in a controlled manner. Among various clinical areas, nanomaterials-based bio-imaging techniques have advanced rapidly with the development of diverse functional nanoparticles. Due to the unique features of MSNs, an imaging agent supported by MSNs can be a promising system for developing targeted bio-imaging contrast agents with high structural stability and enhanced functionality that enable imaging of various modalities. Here, we review the recent achievements on the development of functional MSNs for bio-imaging applications, including optical imaging, magnetic resonance imaging (MRI), positron emission tomography (PET), computed tomography (CT), ultrasound imaging, and multimodal imaging for early diagnosis. With further improvement in noninvasive bio-imaging techniques, the MSN-supported imaging agent systems are expected to contribute to clinical applications in the future. This article is categorized under: Diagnostic Tools > In vivo Nanodiagnostics and Imaging Nanotechnology Approaches to Biology > Nanoscale Systems in Biology. © 2018 Wiley Periodicals, Inc.
Genetic variation in personality traits explains genetic overlap between borderline personality features and substance use disorders

PubMed Central

Few, Lauren R.; Grant, Julia D; Trull, Timothy J.; Statham, Dixie J.; Martin, Nicholas G.; Lynskey, Michael T.; Agrawal, Arpana

2014-01-01

Aims To examine the genetic overlap between borderline personality features (BPF) and substance use disorders (SUDs) and the extent to which variation in personality traits contributes to this covariance. Design Genetic structural equation modelling was used to partition the variance in and covariance between personality traits, BPF, and SUDs into additive genetic, shared, and individual-specific environmental factors. Setting All participants were registered with the Australian Twin Registry. Participants A total of 3,127 Australian adult twins participated in the study. Measurements Diagnoses of DSM-IV alcohol and cannabis abuse/dependence (AAD; CAD), and nicotine dependence (ND) were derived via computer-assisted telephone interview. BPF and five-factor model personality traits were derived via self-report questionnaires. Findings Genetic factors were responsible for 49% (95%CI: 42%–55%) of the variance in BPF, 38–42% (95%CI range: 32%–49%) for personality traits and 47% (95%CI: 17%–77%), 54% (95%CI: 43%–64%), and 78% (67%–86%) for ND, AAD and CAD, respectively. Genetic and individual-specific environmental correlations between BPF and SUDs ranged from .33–.56 (95%CI range: .19–.74) and .19–.32 (95%CI range: .06–.43), respectively. Overall, there was substantial support for genetic influences that were specific to AAD, ND and CAD (31%–69%). Finally, genetic variation in personality traits was responsible for 11% (Extraversion for CAD) to 59% (Neuroticism for AAD) of the correlation between BPF and SUDs. Conclusions Both genetic and individual-specific environmental factors contribute to comorbidity between borderline personality features and substance use disorders. A substantial proportion of this comorbidity can be attributed to variation in normal personality traits, particularly Neuroticism. PMID:25041562
Genetic variation in personality traits explains genetic overlap between borderline personality features and substance use disorders.

PubMed

Few, Lauren R; Grant, Julia D; Trull, Timothy J; Statham, Dixie J; Martin, Nicholas G; Lynskey, Michael T; Agrawal, Arpana

2014-12-01

To examine the genetic overlap between borderline personality features (BPF) and substance use disorders (SUDs) and the extent to which variation in personality traits contributes to this covariance. Genetic structural equation modelling was used to partition the variance in and covariance between personality traits, BPF and SUDs into additive genetic, shared and individual-specific environmental factors. All participants were registered with the Australian Twin Registry. A total of 3127 Australian adult twins participated in the study. Diagnoses of DSM-IV alcohol and cannabis abuse/dependence (AAD; CAD) and nicotine dependence (ND) were derived via computer-assisted telephone interview. BPF and five-factor model personality traits were derived via self-report questionnaires. Personality traits, BPF and substance use disorders were partially influenced by genetic factors with heritability estimates ranging from 0.38 (neuroticism; 95% confidence interval: 0.30-0.45) to 0.78 (CAD; 95% confidence interval: 0.67-0.86). Genetic and individual-specific environmental correlations between BPF and SUDs ranged from 0.33 to 0.56 (95% CI = 0.19-0.74) and 0.19-0.32 (95% CI = 0.06-0.43), respectively. Overall, there was substantial support for genetic influences that were specific to AAD, ND and CAD (30.76-68.60%). Finally, genetic variation in personality traits was responsible for 11.46% (extraversion for CAD) to 59.30% (neuroticism for AAD) of the correlation between BPF and SUDs. Both genetic and individual-specific environmental factors contribute to comorbidity between borderline personality features and substance use disorders. A substantial proportion of this comorbidity can be attributed to variation in normal personality traits, particularly neuroticism. © 2014 Society for the Study of Addiction.
Bonding between graphene and MoS 2 monolayers without and with Li intercalation

DOE PAGES

Ahmed, Towfiq; Modine, N. A.; Zhu, Jian-Xin

2015-07-27

We performed density functional theory (DFT) calculations for a bi-layered heterostructure combining a graphene layer with a MoS 2 layer with and without intercalated Li atoms. Our calculations demonstrate the importance of the van der Waals (vdW) interaction, which is crucial for forming stable bonding between the layers. Our DFT calculation correctly reproduces the linear dispersion, or Dirac cone, feature at the Fermi energy for the isolated graphene monolayer and the band gap for the MoS 2 monolayer. For the combined graphene/MoS 2 bi-layer, we observe interesting electronic structure and density of states (DOS) characteristics near the Fermi energy, showingmore » both the gap like features of the MoS 2 layer and in-gap states with linear dispersion contributed mostly by the graphene layer. Our calculated total DOS in this vdW heterostructure reveals that the graphene layer significantly contributes to pinning the Fermi energy at the center of the band gap of MoS 2. We also find that intercalating Li ions in between the layers of the graphene/MoS2 heterostructure enhances the binding energy through orbital hybridizations between cations (Li adatoms) and anions (graphene and MoS 2 monolayers). Moreover, we calculate the dielectric function of the Li intercalated graphene/MoS 2 heterostructure, the imaginary component of which can be directly compared with experimental measurements of optical conductivity in order to validate our theoretical prediction. We observe sharp features in the imaginary component of the dielectric function, which shows the presence of a Drude peak in the optical conductivity, and therefore metallicity in the lithiated graphene/MoS 2 heterostructure.« less
Circumstellar Light Echo as a Possible Origin of the Polarization of Type IIP Supernovae

NASA Astrophysics Data System (ADS)

Nagao, Takashi; Maeda, Keiichi; Tanaka, Masaomi

2017-10-01

Type IIP supernovae (SNe IIP) are the most common class of core-collapse SNe. They often show a rapid increase of polarization degree in the late phase. This time evolution is generally believed to originate from the emergence of an inner aspherical core, while the effect of polarized-scattered echoes by circumstellar (CS) dust around the SN may also substantially contribute to this polarization feature. In this study, we examine the effects of the scattered echoes on the SN polarization through radiative transfer simulations for various geometries and amounts of CS dust. It is found that asymmetrically distributed CS dust, which is generally inferred for red supergiants, can reproduce the observed polarization features. We have applied our results to SNe 2004dj and 2006ov, deriving the geometry and amount of CS dust to explain their observed polarization features in this scenario. For both SNe, the blob-like or bipolar distribution of CS dust rather than the disk-like distribution is favored. The derived dust masses {M}{dust} in the blob model (the bipolar CS dust model) for SNe 2004dj and 2006ov are ˜ 7.5× {10}-4 {M}⊙ (˜ 8.5× {10}-4 {M}⊙ ) and ˜ 5.2× {10}-4 {M}⊙ (˜ 1.3× {10}-3 {M}⊙ ), respectively. Even in the case where this process would not play a dominant role in the observed polarization signals, this effect should in principle contribute to it, the strength of which depends on the nature of the CS dust. Therefore, this effect must be taken into account in discussing the multi-dimensional structure of an SN explosion through polarimetric observations.
Dermatologic manifestations of endocrine disorders

PubMed Central

Lause, Michael; Kamboj, Alisha

2017-01-01

The skin serves as a window for clinicians to understand, diagnose, and monitor endocrine disease. Dermatologic manifestations of endocrinopathies contribute significantly to an individual’s health and quality of life. In this review, we outline various disorders of the hypothalamic-pituitary axis, thyroid gland, pancreas, adrenal gland, and androgen axis as well as hereditary endocrine syndromes. In acromegaly, glycosaminoglycan deposition contributes to a thickening of skin and soft tissue, which manifests as coarsening and enlargement of facial and acral structures. Stimulation of the thyrotropin receptor in hyperthyroidism results in mesenchymal tissue proliferation and consequent pretibial myxedema; other associated cutaneous features include onycholysis, and hyperhidrosis. Individuals with hypothyroidism exhibit cold, dry skin and brittle hair as well as a jaundice-like appearance due to carotene excess. The cutaneous features of diabetes mellitus (DM), mediated to a large extent by hyperglycemia and hyperinsulinemia, include necrobiosis lipoidica diabeticorum (NLD), diabetic dermopathy, and acanthosis nigricans. Pediatric patients with Cushing’s syndrome almost invariably present with truncal obesity and growth retardation; disruption of collagen formation and the catabolic effects of hypercortisolism result in skin atrophy and purple abdominal striae. In patients with Addison’s disease, generalized hyperpigmentation, secondary to elevated levels of melanocyte-stimulating hormone (MSH), is most prominent in sun-exposed areas. Due to hyperandrogenism, individuals with polycystic ovarian syndrome (PCOS) often exhibit hirsutism, acne vulgaris, and androgenetic alopecia. In multiple endocrine neoplasia (MEN) syndromes, specific gene mutations may lead to angiofibromas, lichen amyloidosis, and ganglioneuromas. Disruptions of immune regulation result in autoimmune polyglandular syndromes (APS) and associated clinical features including chronic mucocutaneous candidiasis, vitiligo, and alopecia areata. This paper highlights the underlying pathophysiology, dermatologic manifestations, and treatment of the aforementioned endocrine disorders. PMID:29184811
Accurate facade feature extraction method for buildings from three-dimensional point cloud data considering structural information

NASA Astrophysics Data System (ADS)

Wang, Yongzhi; Ma, Yuqing; Zhu, A.-xing; Zhao, Hui; Liao, Lixia

2018-05-01

Facade features represent segmentations of building surfaces and can serve as a building framework. Extracting facade features from three-dimensional (3D) point cloud data (3D PCD) is an efficient method for 3D building modeling. By combining the advantages of 3D PCD and two-dimensional optical images, this study describes the creation of a highly accurate building facade feature extraction method from 3D PCD with a focus on structural information. The new extraction method involves three major steps: image feature extraction, exploration of the mapping method between the image features and 3D PCD, and optimization of the initial 3D PCD facade features considering structural information. Results show that the new method can extract the 3D PCD facade features of buildings more accurately and continuously. The new method is validated using a case study. In addition, the effectiveness of the new method is demonstrated by comparing it with the range image-extraction method and the optical image-extraction method in the absence of structural information. The 3D PCD facade features extracted by the new method can be applied in many fields, such as 3D building modeling and building information modeling.
Endogenous sources of variation in language acquisition.

PubMed

Han, Chung-Hye; Musolino, Julien; Lidz, Jeffrey

2016-01-26

A fundamental question in the study of human language acquisition centers around apportioning explanatory force between the experience of the learner and the core knowledge that allows learners to represent that experience. We provide a previously unidentified kind of data identifying children's contribution to language acquisition. We identify one aspect of grammar that varies unpredictably across a population of speakers of what is ostensibly a single language. We further demonstrate that the grammatical knowledge of parents and their children is independent. The combination of unpredictable variation and parent-child independence suggests that the relevant structural feature is supplied by each learner independent of experience with the language. This structural feature is abstract because it controls variation in more than one construction. The particular case we examine is the position of the verb in the clause structure of Korean. Because Korean is a head-final language, evidence for the syntactic position of the verb is both rare and indirect. We show that (i) Korean speakers exhibit substantial variability regarding this aspect of the grammar, (ii) this variability is attested between speakers but not within a speaker, (iii) this variability controls interpretation in two surface constructions, and (iv) it is independent in parents and children. According to our findings, when the exposure language is compatible with multiple grammars, learners acquire a single systematic grammar. Our observation that children and their parents vary independently suggests that the choice of grammar is driven in part by a process operating internal to individual learners.
Helicopter- and ship-based measurements of mesoscale ocean color and thermal features in the marginal ice zone

NASA Astrophysics Data System (ADS)

Tanis, Fred J.; Manley, Thomas O.; Mitchell, Brian G.

1990-09-01

Eddies along the Polar Front/Marginal Ice Zone (MIZ) in Fram Strait are thought to make important contributions to nutrient flux and stimulation of primary productivity. During the Coordinated Eastern Arctic Regional Experiment (CEAREX) helicopter-based measurements of upwelling radiance were made in four visible spectral bands and in the thermal IR across mesoscale features associated with the MIZ. These structures were mapped by flying a grid pattern over the ocean surface to define eddy boundaries. Subsequently, the area was also sampled vertically with CTD and spectral radiometer profilers. Data obtained from a single structure were integrated to construct a three dimensional picture of physical and optical properties. Volume modeling of temperature, salinity, and density fields obtained from CTD survey define the subsurface eddy structure and are in good agreement with infrared derived characteristics. Maximum temperature in the core was found to be four degrees higher than the surrounding water. Volume modeling further indicates that a subsurface layer of Arctic Intermediate Water is intrinsically associated with the surface expression of the eddy. The ratio of upwelling radiances, L(44l)/L(565), was found to be correlated to surface chlorophyll, particulate absorption coefficient, and in water determinations of L using the optical profiling system. The remote sensing reflectance ratio along with the IR sea surface temperature were found to be useful to detect the surface expression of the eddy and to indicate near surface biological and physical processes.
Carbohydrate-protein interactions: molecular modeling insights.

PubMed

Pérez, Serge; Tvaroška, Igor

2014-01-01

The article reviews the significant contributions to, and the present status of, applications of computational methods for the characterization and prediction of protein-carbohydrate interactions. After a presentation of the specific features of carbohydrate modeling, along with a brief description of the experimental data and general features of carbohydrate-protein interactions, the survey provides a thorough coverage of the available computational methods and tools. At the quantum-mechanical level, the use of both molecular orbitals and density-functional theory is critically assessed. These are followed by a presentation and critical evaluation of the applications of semiempirical and empirical methods: QM/MM, molecular dynamics, free-energy calculations, metadynamics, molecular robotics, and others. The usefulness of molecular docking in structural glycobiology is evaluated by considering recent docking- validation studies on a range of protein targets. The range of applications of these theoretical methods provides insights into the structural, energetic, and mechanistic facets that occur in the course of the recognition processes. Selected examples are provided to exemplify the usefulness and the present limitations of these computational methods in their ability to assist in elucidation of the structural basis underlying the diverse function and biological roles of carbohydrates in their dialogue with proteins. These test cases cover the field of both carbohydrate biosynthesis and glycosyltransferases, as well as glycoside hydrolases. The phenomenon of (macro)molecular recognition is illustrated for the interactions of carbohydrates with such proteins as lectins, monoclonal antibodies, GAG-binding proteins, porins, and viruses. © 2014 Elsevier Inc. All rights reserved.
Criterion for Identifying Vortices in High-Pressure Flows

NASA Technical Reports Server (NTRS)

Bellan, Josette; Okong'o, Nora

2007-01-01

A study of four previously published computational criteria for identifying vortices in high-pressure flows has led to the selection of one of them as the best. This development can be expected to contribute to understanding of high-pressure flows, which occur in diverse settings, including diesel, gas turbine, and rocket engines and the atmospheres of Jupiter and other large gaseous planets. Information on the atmospheres of gaseous planets consists mainly of visual and thermal images of the flows over the planets. Also, validation of recently proposed computational models of high-pressure flows entails comparison with measurements, which are mainly of visual nature. Heretofore, the interpretation of images of high-pressure flows to identify vortices has been based on experience with low-pressure flows. However, high-pressure flows have features distinct from those of low-pressure flows, particularly in regions of high pressure gradient magnitude caused by dynamic turbulent effects and by thermodynamic mixing of chemical species. Therefore, interpretations based on low-pressure behavior may lead to misidentification of vortices and other flow structures in high-pressure flows. The study reported here was performed in recognition of the need for one or more quantitative criteria for identifying coherent flow structures - especially vortices - from previously generated flow-field data, to complement or supersede the determination of flow structures by visual inspection of instantaneous fields or flow animations. The focus in the study was on correlating visible images of flow features with various quantities computed from flow-field data.
Picosecond view of a martensitic transition and nucleation in the shape memory alloy M n50N i40S n10 by four-dimensional transmission electron microscopy

NASA Astrophysics Data System (ADS)

Zhang, Ming; Cao, Gaolong; Tian, Huanfang; Sun, Shuaishuai; Li, Zhongwen; Li, Xingyuan; Guo, Cong; Li, Zian; Yang, Huaixin; Li, Jianqi

2017-11-01

The photoinduced martensitic (MT) transition and reverse transition in a shape memory alloy M n50N i40S n10 have been examined by using high spatiotemporal resolution four-dimensional transmission electron microscopy (4D-TEM), and the experimental results clearly demonstrate that the MT transition and reverse transition in this Heusler alloy contain a variety of structural dynamic features at picosecond time scales. The 4D-TEM imaging and diffraction observations clearly show that MT transition and MT domain nucleation, which are related to cooperative atomic motions, occur at between 10 and 20 ps, depending on the thickness of the sample. Moreover, a strong coupling between the MT transition and lattice breathing mode is discovered in this system, which can result in a periodic structural oscillation between the MT phase and austenitic (AUS) phase. This allows us to directly observe the MT nucleation and domain wall motions in transient states using high spatiotemporal imaging. A careful analysis of the ultrafast images demonstrates the presence of remarkable transient states, which exhibit the essential features of MT nucleation, lattice symmetry breaking, and a rapid growth of MT plates. These results not only provide insights into the time-resolved structural dynamics and elementary mechanisms that govern the MT transition but also contribute to the development of a novel technique for future 4D-TEM investigations.

A structurally driven analysis of thiol reactivity in mammalian albumins.

PubMed

Spiga, Ottavia; Summa, Domenico; Cirri, Simone; Bernini, Andrea; Venditti, Vincenzo; De Chiara, Matteo; Priora, Raffaella; Frosali, Simona; Margaritis, Antonios; Di Giuseppe, Danila; Di Simplicio, Paolo; Niccolai, Neri

2011-04-01

Understanding the structural basis of protein redox activity is still an open question. Hence, by using a structural genomics approach, different albumins have been chosen to correlate protein structural features with the corresponding reaction rates of thiol exchange between albumin and disulfide DTNB. Predicted structures of rat, porcine, and bovine albumins have been compared with the experimentally derived human albumin. High structural similarity among these four albumins can be observed, in spite of their markedly different reactivity with DTNB. Sequence alignments offered preliminary hints on the contributions of sequence-specific local environments modulating albumin reactivity. Molecular dynamics simulations performed on experimental and predicted albumin structures reveal that thiolation rates are influenced by hydrogen bonding pattern and stability of the acceptor C34 sulphur atom with donor groups of nearby residues. Atom depth evolution of albumin C34 thiol groups has been monitored during Molecular Dynamic trajectories. The most reactive albumins appeared also the ones presenting the C34 sulphur atom on the protein surface with the highest accessibility. High C34 sulphur atom reactivity in rat and porcine albumins seems to be determined by the presence of additional positively charged amino acid residues favoring both the C34 S⁻ form and the approach of DTNB. Copyright © 2011 Wiley Periodicals, Inc.
Salvage of failed protein targets by reductive alkylation.

PubMed

Tan, Kemin; Kim, Youngchang; Hatzos-Skintges, Catherine; Chang, Changsoo; Cuff, Marianne; Chhor, Gekleng; Osipiuk, Jerzy; Michalska, Karolina; Nocek, Boguslaw; An, Hao; Babnigg, Gyorgy; Bigelow, Lance; Joachimiak, Grazyna; Li, Hui; Mack, Jamey; Makowska-Grzyska, Magdalena; Maltseva, Natalia; Mulligan, Rory; Tesar, Christine; Zhou, Min; Joachimiak, Andrzej

2014-01-01

The growth of diffraction-quality single crystals is of primary importance in protein X-ray crystallography. Chemical modification of proteins can alter their surface properties and crystallization behavior. The Midwest Center for Structural Genomics (MCSG) has previously reported how reductive methylation of lysine residues in proteins can improve crystallization of unique proteins that initially failed to produce diffraction-quality crystals. Recently, this approach has been expanded to include ethylation and isopropylation in the MCSG protein crystallization pipeline. Applying standard methods, 180 unique proteins were alkylated and screened using standard crystallization procedures. Crystal structures of 12 new proteins were determined, including the first ethylated and the first isopropylated protein structures. In a few cases, the structures of native and methylated or ethylated states were obtained and the impact of reductive alkylation of lysine residues was assessed. Reductive methylation tends to be more efficient and produces the most alkylated protein structures. Structures of methylated proteins typically have higher resolution limits. A number of well-ordered alkylated lysine residues have been identified, which make both intermolecular and intramolecular contacts. The previous report is updated and complemented with the following new data; a description of a detailed alkylation protocol with results, structural features, and roles of alkylated lysine residues in protein crystals. These contribute to improved crystallization properties of some proteins.
Salvage of Failed Protein Targets by Reductive Alkylation

PubMed Central

Tan, Kemin; Kim, Youngchang; Hatzos-Skintges, Catherine; Chang, Changsoo; Cuff, Marianne; Chhor, Gekleng; Osipiuk, Jerzy; Michalska, Karolina; Nocek, Boguslaw; An, Hao; Babnigg, Gyorgy; Bigelow, Lance; Joachimiak, Grazyna; Li, Hui; Mack, Jamey; Makowska-Grzyska, Magdalena; Maltseva, Natalia; Mulligan, Rory; Tesar, Christine; Zhou, Min; Joachimiak, Andrzej

2014-01-01

The growth of diffraction-quality single crystals is of primary importance in protein X-ray crystallography. Chemical modification of proteins can alter their surface properties and crystallization behavior. The Midwest Center for Structural Genomics (MCSG) has previously reported how reductive methylation of lysine residues in proteins can improve crystallization of unique proteins that initially failed to produce diffraction-quality crystals. Recently, this approach has been expanded to include ethylation and isopropylation in the MCSG protein crystallization pipeline. Applying standard methods, 180 unique proteins were alkylated and screened using standard crystallization procedures. Crystal structures of 12 new proteins were determined, including the first ethylated and the first isopropylated protein structures. In a few cases, the structures of native and methylated or ethylated states were obtained and the impact of reductive alkylation of lysine residues was assessed. Reductive methylation tends to be more efficient and produces the most alkylated protein structures. Structures of methylated proteins typically have higher resolution limits. A number of well-ordered alkylated lysine residues have been identified, which make both intermolecular and intramolecular contacts. The previous report is updated and complemented with the following new data; a description of a detailed alkylation protocol with results, structural features, and roles of alkylated lysine residues in protein crystals. These contribute to improved crystallization properties of some proteins. PMID:24590719
Exact partition functions for the Ω-deformed {N}={2}^{ast } SU(2) gauge theory

NASA Astrophysics Data System (ADS)

Beccaria, Matteo; Macorini, Guido

2016-07-01

We study the low energy effective action of the Ω-deformed {N}={2}^{ast } SU(2) gauge theory. It depends on the deformation parameters ɛ 1, ɛ 2, the scalar field expectation value a, and the hypermultiplet mass m. We explore the plane (m/ɛ_1,ɛ_2/ɛ_1) looking for special features in the multi-instanton contributions to the prepotential, motivated by what happens in the Nekrasov-Shatashvili limit ɛ 2 → 0. We propose a simple condition on the structure of poles of the k-instanton prepotential and show that it is admissible at a finite set of points in the above plane. At these special points, the prepotential has poles at fixed positions independent on the instanton number. Besides and remarkably, both the instanton partition function and the full prepotential, including the perturbative contribution, may be given in closed form as functions of the scalar expectation value a and the modular parameter q appearing in special combinations of Eisenstein series and Dedekind η function. As a byproduct, the modular anomaly equation can be tested at all orders at these points. We discuss these special features from the point of view of the AGT correspondence and provide explicit toroidal 1-blocks in non-trivial closed form. The full list of solutions with 1, 2, 3, and 4 poles is determined and described in details.
Borosilicate glass structure: An investigation of high resolution B K-edge XANES

NASA Astrophysics Data System (ADS)

Dong, S.; Henderson, G. S.; Galoisy, L.; Calas, G.

2009-05-01

The Alkali-borosilicate glasses in the systems Na2O-B2O3-SiO2 and K2O- B2O3-SiO2 have been prepared by melting/quenching in air and studied using synchrotron radiation B K-edge XANES to estimate the evolution of boron coordination as a function of composition. The ratio of alkali/B2O3 (R) and SiO2/B2O3 (K) in the glasses are respectively between 0.5 to 2.0 and 0.5 to 7.0. The edge features of trigonal B ([3]B) and tetrahedral B ([4]B) in B K-edge XANES spectra have been interpreted carefully from B standards such as (B2O3 and BPO4), as well as, a wide range of borate minerals. We find that the proportion of tetrahedral B in glass is increasing as a function of both R and K, similar to previous studies. Contributions of the [3]B and [4]B features to the B K-edge XANES is complex with 6-7 individual transitions contributing to the overall spectral envelope. Many of these transitions are common to both B coordination states making extraction of quantitative [4]B numbers difficult. However, we can calculate the proportion of tetrahedral B accurately by appropriate curve- fitting.
PREFACE: 15th Russian Youth Conference on Physics and Astronomy (PhysicA.SPb)

NASA Astrophysics Data System (ADS)

Sokolovskii, Grigorii; Averkiev, Nikita

2013-08-01

The fifteenth Russian Youth Conference on Physics and Astronomy PhysicA.SPb was held 23-24 October 2012 in Saint-Petersburg, Russia. The Conference continues the tradition of Saint-Petersburg Seminars on Physics and Astronomy originating from the mid-90s. The main feature of PhysicA.SPb since then, remains the combination of both scientific and educational quality of the contributions delivered to the young audience. This feature makes it possible to combine the whole spectrum of modern Physics and Astronomy within one conference. PhysicA.SPb 2012 has brought together more than 150 students, young scientists and their professors from many universities and research institutes across Russia, as well as from Belarus, Ukraine, Finland, France and the United Kingdom. Oral and poster presentations were combined into a few well-defined sections among which one should name Astronomy and Astrophysics, Physics of semiconductors, Physics of solid state, Physics and technology of the alternative energetics, Nanostructured and thin-film materials, THz and UHF materials and devices, and Physics of the quantum-sized structures. This issue of the Journal of Physics: Conference Series presents the extended contributions from participants of PhysicA.SPb 2012 that were peer-reviewed by expert referees through processes administered by the Presiders of the Organising and Programme Committees to the best professional and scientific standards. Grigorii S. Sokolovskii and Nikita S. Averkiev Editors
Reactive Resonances in N+N2 Exchange Reaction

NASA Technical Reports Server (NTRS)

Wang, Dunyou; Huo, Winifred M.; Dateo, Christopher E.; Schwenke, David W.; Stallcop, James R.

2003-01-01

Rich reactive resonances are found in a 3D quantum dynamics study of the N + N2 exchange reaction using a recently developed ab initio potential energy surface. This surface is characterized by a feature in the interaction region called Lake Eyring , that is, two symmetric transition states with a shallow minimum between them. An L2 analysis of the quasibound states associated with the shallow minimum confirms that the quasibound states associated with oscillations in all three degrees of freedom in Lake Eyring are responsible for the reactive resonances in the state-to-state reaction probabilities. The quasibound states, mostly the bending motions, give rise to strong reasonance peaks, whereas other motions contribute to the bumps and shoulders in the resonance structure. The initial state reaction probability further proves that the bending motions are the dominating factors of the reaction probability and have longer life times than the stretching motions. This is the first observation of reactive resonances from a "Lake Eyring" feature in a potential energy surface.
Improving sub-grid scale accuracy of boundary features in regional finite-difference models

USGS Publications Warehouse

Panday, Sorab; Langevin, Christian D.

2012-01-01

As an alternative to grid refinement, the concept of a ghost node, which was developed for nested grid applications, has been extended towards improving sub-grid scale accuracy of flow to conduits, wells, rivers or other boundary features that interact with a finite-difference groundwater flow model. The formulation is presented for correcting the regular finite-difference groundwater flow equations for confined and unconfined cases, with or without Newton Raphson linearization of the nonlinearities, to include the Ghost Node Correction (GNC) for location displacement. The correction may be applied on the right-hand side vector for a symmetric finite-difference Picard implementation, or on the left-hand side matrix for an implicit but asymmetric implementation. The finite-difference matrix connectivity structure may be maintained for an implicit implementation by only selecting contributing nodes that are a part of the finite-difference connectivity. Proof of concept example problems are provided to demonstrate the improved accuracy that may be achieved through sub-grid scale corrections using the GNC schemes.
Large-scale marine ecosystem change and the conservation of marine mammals

USGS Publications Warehouse

O'Shea, T.J.; Odell, D.K.

2008-01-01

Papers in this Special Feature stem from a symposium on large-scale ecosystem change and the conservation of marine mammals convened at the 86th Annual Meeting of the American Society of Mammalogists in June 2006. Major changes are occurring in multiple aspects of the marine environment at unprecedented rates, within the life spans of some individual marine mammals. Drivers of change include shifts in climate, acoustic pollution, disturbances to trophic structure, fisheries interactions, harmful algal blooms, and environmental contaminants. This Special Feature provides an in-depth examination of 3 issues that are particularly troublesome. The 1st article notes the huge spatial and temporal scales of change to which marine mammals are showing ecological responses, and how these species can function as sentinels of such change. The 2nd paper describes the serious problems arising from conflicts with fisheries, and the 3rd contribution reviews the growing issues associated with underwater noise. ?? 2008 American Society of Mammalogists.
Characteristics of sports-based youth development programs.

PubMed

Perkins, Daniel F; Noam, Gil G

2007-01-01

The term "sports-based youth development programs" is coined and defined in the context of the community youth development framework. Sports-based youth development programs are out-of-school-time programs that use a particular sport to facilitate learning and life skill development in youth. Community youth development programs use a community youth development approach to create opportunities for youth to connect to others, develop skills, and use those skills to contribute to their communities. This, in turn, increases their ability to succeed. The authors describe how sports-based youth development programs can be contexts that promote positive youth development. The features of positive developmental settings for youth from the work of the National Research Council and the Institute of Medicine, as well as the features identified by other researchers, are presented in the context of sports-based youth development programs. For example, a sports program that provides appropriate structure has delineated clear rules, expectations, and responsibilities for youth, parents, coaches, officials, and other organizers.
The Lake-Catchment (LakeCat) Dataset for characterizing hydrologically-relevant landscape features for lakes across the conterminous US

EPA Science Inventory

Lake conditions, including their biota, respond to both natural and human-related landscape features. Characterizing these features within the contributing areas (i.e., delineated watersheds) of lakes could improve the analysis and the sustainable use and management of these impo...
The year-class phenomenon and the storage effect in marine fishes

NASA Astrophysics Data System (ADS)

Secor, David H.

2007-02-01

Factors contributing to population growth through strong year-class formation have driven a century of directed research in fisheries science. A central discovery of Hjort's paradigm was that multiple generations overlap and longevity is matched with frequency of strong recruitments. Here, I elaborate on this tenet by examining how intra-population modalities in spawning and early habitat use favour population resiliency. A modern theory that has application is the storage effect [Warner, R.R., Chesson, P.L., 1985. Coexistence mediated by recruitment fluctuations - a field guide to the storage effect. Am. Nat. 125, 769-787], whereby spawning stock biomass accumulates each year so that when early survival conditions are favourable, stored egg production can result in explosive population growth. I review two early life history behaviours that contribute to the storage effect: split cohorts (i.e., seasonal pulses of eggs and larvae) and contingent behaviour (i.e., dispersive and retentive patterns in early dispersal). Episodic and pulsed production of larvae is a common feature for marine fishes, well documented through otolith microstructure and hatch-date analyses. In temperate and boreal fishes, early and late spawned cohorts of larvae and juveniles may have differing fates dependent upon seasonal and inter-annual fluctuations in weather and climate. Often, a coastal fish may spawn for a protracted period, yet only a few days' egg production will result in successful recruitment. In these and other instances, it is clear that diversity in spawning behaviour can confer resilience against temporal variations in early survival conditions. Although many factors contribute to intra-population spawning modalities, size and age structure of adults play an important role. Contingent structure, an idea dating to Hjort (herring contingents) and Gilbert (salmon contingents), has been resurrected to describe the diversity of intra-population modalities observed through otolith microchemical and electronic tagging approaches. Retentive and dispersive behaviours confer resiliency against early survival conditions that vary spatially. Examples of contingent structure are increasingly numerous for diadromous fishes. Here, a nursery habitat associated with a contingent behaviour may make a small contribution in a given year, but over a decade contribute significantly to spawning stock biomass. For flatfish and other marine fishes, contingent structure is probable but not well documented. Proximate factors leading to contingent structure are poorly known, but for diadromous fishes, time of spawning and early life history energetic thresholds is hypothesized to lead to alternative life cycles. Here again time of spawning may lead to the storage effect by hedging against spatial variance in early vital rates. Managing for the storage effect will be promoted by conservation of adult age structure and early habitats upon which both strong and weak year-classes rely.
Structure-functional prediction and analysis of cancer mutation effects in protein kinases.

PubMed

Dixit, Anshuman; Verkhivker, Gennady M

2014-01-01

A central goal of cancer research is to discover and characterize the functional effects of mutated genes that contribute to tumorigenesis. In this study, we provide a detailed structural classification and analysis of functional dynamics for members of protein kinase families that are known to harbor cancer mutations. We also present a systematic computational analysis that combines sequence and structure-based prediction models to characterize the effect of cancer mutations in protein kinases. We focus on the differential effects of activating point mutations that increase protein kinase activity and kinase-inactivating mutations that decrease activity. Mapping of cancer mutations onto the conformational mobility profiles of known crystal structures demonstrated that activating mutations could reduce a steric barrier for the movement from the basal "low" activity state to the "active" state. According to our analysis, the mechanism of activating mutations reflects a combined effect of partial destabilization of the kinase in its inactive state and a concomitant stabilization of its active-like form, which is likely to drive tumorigenesis at some level. Ultimately, the analysis of the evolutionary and structural features of the major cancer-causing mutational hotspot in kinases can also aid in the correlation of kinase mutation effects with clinical outcomes.
Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhovtobriukh, Iurii; Besley, Nicholas A.; Fransson, Thomas

Here, the connection between specific features in the water X-ray absorption spectrum and X-ray emission spectrum (XES) and the local H-bond coordination is studied based on structures obtained from path-integral molecular dynamics simulations using either the opt-PBE-vdW density functional or the MB-pol force field. Computing the XES spectrum using all molecules in a snapshot results in only one peak in the lone-pair (1b 1) region, while the experiment shows two peaks separated by 0.8-0.9 eV. Different H-bond configurations were classified based on the local structure index (LSI) and a geometrical H-bond cone criterion. We find that tetrahedrally coordinated molecules characterizedmore » by high LSI values and two strong donated and two strong accepted H-bonds contribute to the low energy 1b 1 emission peak and to the post-edge region in absorption. Molecules with the asymmetric H-bond environment with one strong accepted H-bond and one strong donated H-bond and low LSI values give rise to the high energy 1b 1 peak in the emission spectrum and mainly contribute to the pre-edge and main-edge in the absorption spectrum. The 1b 1 peak splitting can be increased to 0.62 eV by imposing constraints on the H-bond length, i.e., for very tetrahedral structures short H-bonds (less than 2.68 Å) and for very asymmetric structures elongated H-bonds (longer than 2.8 Å). Such structures are present, but underrepresented, in the simulations which give more of an average of the two extremes.« less
Contribution of proline to the pre-structuring tendency of transient helical secondary structure elements in intrinsically disordered proteins.

PubMed

Lee, Chewook; Kalmar, Lajos; Xue, Bin; Tompa, Peter; Daughdrill, Gary W; Uversky, Vladimir N; Han, Kyou-Hoon

2014-03-01

IDPs function without relying on three-dimensional structures. No clear rationale for such a behavior is available yet. PreSMos are transient secondary structures observed in the target-free IDPs and serve as the target-binding "active" motifs in IDPs. Prolines are frequently found in the flanking regions of PreSMos. Contribution of prolines to the conformational stability of the helical PreSMos in IDPs is investigated. MD simulations are performed for several IDP segments containing a helical PreSMo and the flanking prolines. To measure the influence of flanking-prolines on the structural content of a helical PreSMo calculations were done for wild type as well as for mutant segments with Pro→Asp, His, Lys, or Ala. The change in the helicity due to removal of a proline was measured both for the PreSMo region and for the flanking regions. The α-helical content in ~70% of the helical PreSMos at the early stage of simulation decreases due to replacement of an N-terminal flanking proline by other residues whereas the helix content in nearly all PreSMos increases when the same replacements occur at the C-terminal flanking region. The helix destabilizing/terminating role of the C-terminal flanking prolines is more pronounced than the helix promoting effect of the N-terminal flanking prolines. This work represents a novel example demonstrating that a proline is encoded in an IDP with a defined purpose. The helical PreSMos presage their target-bound conformations. As they most likely mediate IDP-target binding via conformational selection their helical content can be an important feature for IDP function. Copyright © 2013 Elsevier B.V. All rights reserved.
Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water

DOE PAGES

Zhovtobriukh, Iurii; Besley, Nicholas A.; Fransson, Thomas; ...

2018-04-14

Here, the connection between specific features in the water X-ray absorption spectrum and X-ray emission spectrum (XES) and the local H-bond coordination is studied based on structures obtained from path-integral molecular dynamics simulations using either the opt-PBE-vdW density functional or the MB-pol force field. Computing the XES spectrum using all molecules in a snapshot results in only one peak in the lone-pair (1b 1) region, while the experiment shows two peaks separated by 0.8-0.9 eV. Different H-bond configurations were classified based on the local structure index (LSI) and a geometrical H-bond cone criterion. We find that tetrahedrally coordinated molecules characterizedmore » by high LSI values and two strong donated and two strong accepted H-bonds contribute to the low energy 1b 1 emission peak and to the post-edge region in absorption. Molecules with the asymmetric H-bond environment with one strong accepted H-bond and one strong donated H-bond and low LSI values give rise to the high energy 1b 1 peak in the emission spectrum and mainly contribute to the pre-edge and main-edge in the absorption spectrum. The 1b 1 peak splitting can be increased to 0.62 eV by imposing constraints on the H-bond length, i.e., for very tetrahedral structures short H-bonds (less than 2.68 Å) and for very asymmetric structures elongated H-bonds (longer than 2.8 Å). Such structures are present, but underrepresented, in the simulations which give more of an average of the two extremes.« less
Protein attributes contribute to halo-stability, bioinformatics approach

PubMed Central

2011-01-01

Halophile proteins can tolerate high salt concentrations. Understanding halophilicity features is the first step toward engineering halostable crops. To this end, we examined protein features contributing to the halo-toleration of halophilic organisms. We compared more than 850 features for halophilic and non-halophilic proteins with various screening, clustering, decision tree, and generalized rule induction models to search for patterns that code for halo-toleration. Up to 251 protein attributes selected by various attribute weighting algorithms as important features contribute to halo-stability; from them 14 attributes selected by 90% of models and the count of hydrogen gained the highest value (1.0) in 70% of attribute weighting models, showing the importance of this attribute in feature selection modeling. The other attributes mostly were the frequencies of di-peptides. No changes were found in the numbers of groups when K-Means and TwoStep clustering modeling were performed on datasets with or without feature selection filtering. Although the depths of induced trees were not high, the accuracies of trees were higher than 94% and the frequency of hydrophobic residues pointed as the most important feature to build trees. The performance evaluation of decision tree models had the same values and the best correctness percentage recorded with the Exhaustive CHAID and CHAID models. We did not find any significant difference in the percent of correctness, performance evaluation, and mean correctness of various decision tree models with or without feature selection. For the first time, we analyzed the performance of different screening, clustering, and decision tree algorithms for discriminating halophilic and non-halophilic proteins and the results showed that amino acid composition can be used to discriminate between halo-tolerant and halo-sensitive proteins. PMID:21592393
Thermodynamics of Aryl-Dihydroxyphenyl-Thiadiazole Binding to Human Hsp90

PubMed Central

Kazlauskas, Egidijus; Petrikaitė, Vilma; Michailovienė, Vilma; Revuckienė, Jurgita; Matulienė, Jurgita; Grinius, Leonas; Matulis, Daumantas

2012-01-01

The design of specific inhibitors against the Hsp90 chaperone and other enzyme relies on the detailed and correct understanding of both the thermodynamics of inhibitor binding and the structural features of the protein-inhibitor complex. Here we present a detailed thermodynamic study of binding of aryl-dihydroxyphenyl-thiadiazole inhibitor series to recombinant human Hsp90 alpha isozyme. The inhibitors are highly potent, with the intrinsic Kd approximately equal to 1 nM as determined by isothermal titration calorimetry (ITC) and thermal shift assay (TSA). Dissection of protonation contributions yielded the intrinsic thermodynamic parameters of binding, such as enthalpy, entropy, Gibbs free energy, and the heat capacity. The differences in binding thermodynamic parameters between the series of inhibitors revealed contributions of the functional groups, thus providing insight into molecular reasons for improved or diminished binding efficiency. The inhibitor binding to Hsp90 alpha primarily depended on a large favorable enthalpic contribution combined with the smaller favorable entropic contribution, thus suggesting that their binding was both enthalpically and entropically optimized. The enthalpy-entropy compensation phenomenon was highly evident when comparing the inhibitor binding enthalpies and entropies. This study illustrates how detailed thermodynamic analysis helps to understand energetic reasons for the binding efficiency and develop more potent inhibitors that could be applied for therapeutic use as Hsp90 inhibitors. PMID:22655030
Pharmacophore based approach to design inhibitors in crustaceans: an insight into the molt inhibition response to the receptor guanylyl cyclase.

PubMed

Shrivastava, Sajal; Princy, S Adline

2014-04-01

The first set of competitive inhibitors of molt inhibiting hormone (MIH) has been developed using the effective approaches such as Hip-Hop, virtual screening and manual alterations. Moreover, the conserved residues at 71 and 72 positions in the molt inhibiting hormone is known to be significant for selective inhibition of ecdysteroidogenesis; thus, the information from mutation and solution structure were used to generate common pharmacophore features. The geometry of the final six-feature pharmacophore was also found to be consistent with the homology-modeled MIH structures from various other decapod crustaceans. The Hypo-1, comprising six features hypothesis was carefully selected as a best pharmacophore model for virtual screening created on the basis of rank score and cluster processes. The hypothesis was validated and the database was virtually screened using this 3D query and the compounds were then manually altered to enhance the fit value. The hits obtained were further filtered for drug-likeness, which is expressed as physicochemical properties that contribute to favorable ADME/Tox profiles to eliminate the molecules exhibit toxicity and poor pharmacokinetics. In conclusion, the higher fit values of CI-1 (4.6), CI-4 (4.9) and CI-7 (4.2) in conjunction with better pharmacokinetic profile made these molecules practically helpful tool to increase production by accelerating molt in crustaceans. The use of feeding sub-therapeutic dosages of these growth enhancers can be very effectively implemented and certainly turn out to be a vital part of emerging nutritional strategies for economically important crustacean livestock.
Fukunaga-Koontz feature transformation for statistical structural damage detection and hierarchical neuro-fuzzy damage localisation

NASA Astrophysics Data System (ADS)

Hoell, Simon; Omenzetter, Piotr

2017-07-01

Considering jointly damage sensitive features (DSFs) of signals recorded by multiple sensors, applying advanced transformations to these DSFs and assessing systematically their contribution to damage detectability and localisation can significantly enhance the performance of structural health monitoring systems. This philosophy is explored here for partial autocorrelation coefficients (PACCs) of acceleration responses. They are interrogated with the help of the linear discriminant analysis based on the Fukunaga-Koontz transformation using datasets of the healthy and selected reference damage states. Then, a simple but efficient fast forward selection procedure is applied to rank the DSF components with respect to statistical distance measures specialised for either damage detection or localisation. For the damage detection task, the optimal feature subsets are identified based on the statistical hypothesis testing. For damage localisation, a hierarchical neuro-fuzzy tool is developed that uses the DSF ranking to establish its own optimal architecture. The proposed approaches are evaluated experimentally on data from non-destructively simulated damage in a laboratory scale wind turbine blade. The results support our claim of being able to enhance damage detectability and localisation performance by transforming and optimally selecting DSFs. It is demonstrated that the optimally selected PACCs from multiple sensors or their Fukunaga-Koontz transformed versions can not only improve the detectability of damage via statistical hypothesis testing but also increase the accuracy of damage localisation when used as inputs into a hierarchical neuro-fuzzy network. Furthermore, the computational effort of employing these advanced soft computing models for damage localisation can be significantly reduced by using transformed DSFs.

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