Science.gov

Sample records for accurate structural information

  1. Accurate protein structure modeling using sparse NMR data and homologous structure information

    PubMed Central

    Thompson, James M.; Sgourakis, Nikolaos G.; Liu, Gaohua; Rossi, Paolo; Tang, Yuefeng; Mills, Jeffrey L.; Szyperski, Thomas; Montelione, Gaetano T.; Baker, David

    2012-01-01

    While information from homologous structures plays a central role in X-ray structure determination by molecular replacement, such information is rarely used in NMR structure determination because it can be incorrect, both locally and globally, when evolutionary relationships are inferred incorrectly or there has been considerable evolutionary structural divergence. Here we describe a method that allows robust modeling of protein structures of up to 225 residues by combining , 13C, and 15N backbone and 13Cβ chemical shift data, distance restraints derived from homologous structures, and a physically realistic all-atom energy function. Accurate models are distinguished from inaccurate models generated using incorrect sequence alignments by requiring that (i) the all-atom energies of models generated using the restraints are lower than models generated in unrestrained calculations and (ii) the low-energy structures converge to within 2.0 Å backbone rmsd over 75% of the protein. Benchmark calculations on known structures and blind targets show that the method can accurately model protein structures, even with very remote homology information, to a backbone rmsd of 1.2–1.9 Å relative to the conventional determined NMR ensembles and of 0.9–1.6 Å relative to X-ray structures for well-defined regions of the protein structures. This approach facilitates the accurate modeling of protein structures using backbone chemical shift data without need for side-chain resonance assignments and extensive analysis of NOESY cross-peak assignments. PMID:22665781

  2. Combining Evolutionary Information and an Iterative Sampling Strategy for Accurate Protein Structure Prediction

    PubMed Central

    Braun, Tatjana; Koehler Leman, Julia; Lange, Oliver F.

    2015-01-01

    Recent work has shown that the accuracy of ab initio structure prediction can be significantly improved by integrating evolutionary information in form of intra-protein residue-residue contacts. Following this seminal result, much effort is put into the improvement of contact predictions. However, there is also a substantial need to develop structure prediction protocols tailored to the type of restraints gained by contact predictions. Here, we present a structure prediction protocol that combines evolutionary information with the resolution-adapted structural recombination approach of Rosetta, called RASREC. Compared to the classic Rosetta ab initio protocol, RASREC achieves improved sampling, better convergence and higher robustness against incorrect distance restraints, making it the ideal sampling strategy for the stated problem. To demonstrate the accuracy of our protocol, we tested the approach on a diverse set of 28 globular proteins. Our method is able to converge for 26 out of the 28 targets and improves the average TM-score of the entire benchmark set from 0.55 to 0.72 when compared to the top ranked models obtained by the EVFold web server using identical contact predictions. Using a smaller benchmark, we furthermore show that the prediction accuracy of our method is only slightly reduced when the contact prediction accuracy is comparatively low. This observation is of special interest for protein sequences that only have a limited number of homologs. PMID:26713437

  3. Polyallelic structural variants can provide accurate, highly informative genetic markers focused on diagnosis and therapeutic targets: Accuracy vs. Precision.

    PubMed

    Roses, A D

    2016-02-01

    Structural variants (SVs) include all insertions, deletions, and rearrangements in the genome, with several common types of nucleotide repeats including single sequence repeats, short tandem repeats, and insertion-deletion length variants. Polyallelic SVs provide highly informative markers for association studies with well-phenotyped cohorts. SVs can influence gene regulation by affecting epigenetics, transcription, splicing, and/or translation. Accurate assays of polyallelic SV loci are required to define the range and allele frequency of variable length alleles. PMID:26517180

  4. Accurate prediction of protein secondary structure and solvent accessibility by consensus combiners of sequence and structure information

    PubMed Central

    Pollastri, Gianluca; Martin, Alberto JM; Mooney, Catherine; Vullo, Alessandro

    2007-01-01

    Background Structural properties of proteins such as secondary structure and solvent accessibility contribute to three-dimensional structure prediction, not only in the ab initio case but also when homology information to known structures is available. Structural properties are also routinely used in protein analysis even when homology is available, largely because homology modelling is lower throughput than, say, secondary structure prediction. Nonetheless, predictors of secondary structure and solvent accessibility are virtually always ab initio. Results Here we develop high-throughput machine learning systems for the prediction of protein secondary structure and solvent accessibility that exploit homology to proteins of known structure, where available, in the form of simple structural frequency profiles extracted from sets of PDB templates. We compare these systems to their state-of-the-art ab initio counterparts, and with a number of baselines in which secondary structures and solvent accessibilities are extracted directly from the templates. We show that structural information from templates greatly improves secondary structure and solvent accessibility prediction quality, and that, on average, the systems significantly enrich the information contained in the templates. For sequence similarity exceeding 30%, secondary structure prediction quality is approximately 90%, close to its theoretical maximum, and 2-class solvent accessibility roughly 85%. Gains are robust with respect to template selection noise, and significant for marginal sequence similarity and for short alignments, supporting the claim that these improved predictions may prove beneficial beyond the case in which clear homology is available. Conclusion The predictive system are publicly available at the address . PMID:17570843

  5. Learning the Structure of High-Dimensional Manifolds with Self-Organizing Maps for Accurate Information Extraction

    NASA Astrophysics Data System (ADS)

    Zhang, Lili

    This work aims to improve the capability of accurate information extraction from high-dimensional data, with a specific neural learning paradigm, the Self-Organizing Map (SOM). The SOM is an unsupervised learning algorithm that can faithfully sense the manifold structure and support supervised learning of relevant information from the data. Yet open problems regarding SOM learning exist. We focus on the following two issues. (1) Evaluation of topology preservation. Topology preservation is essential for SOMs in faithful representation of manifold structure. However, in reality, topology violations are not unusual, especially when the data have complicated structure. Measures capable of accurately quantifying and informatively expressing topology violations are lacking. One contribution of this work is a new measure, the Weighted Differential Topographic Function (WDTF), which differentiates an existing measure, the Topographic Function (TF), and incorporates detailed data distribution as an importance weighting of violations to distinguish severe violations from insignificant ones. Another contribution is an interactive visual tool, TopoView, which facilitates the visual inspection of violations on the SOM lattice. We show the effectiveness of the combined use of the WDTF and TopoView through a simple two-dimensional data set and two hyperspectral images. (2) Learning multiple latent variables from high-dimensional data. We use an existing two-layer SOM-hybrid supervised architecture, which captures the manifold structure in its SOM hidden layer, and then, uses its output layer to perform the supervised learning of latent variables. In the customary way, the output layer only uses the strongest output of the SOM neurons. This severely limits the learning capability. We allow multiple, k, strongest responses of the SOM neurons for the supervised learning. Moreover, the fact that different latent variables can be best learned with different values of k motivates a

  6. Gap between technically accurate information and socially appropriate information for structural health monitoring system installed into tall buildings

    NASA Astrophysics Data System (ADS)

    Mita, Akira

    2016-04-01

    The importance of the structural health monitoring system for tall buildings is now widely recognized by at least structural engineers and managers at large real estate companies to ensure the structural safety immediately after a large earthquake and appeal the quantitative safety of buildings to potential tenants. Some leading real estate companies decided to install the system into all tall buildings. Considering this tendency, a pilot project for the west area of Shinjuku Station supported by the Japan Science and Technology Agency was started by the author team to explore a possibility of using the system to provide safe spaces for commuters and residents. The system was installed into six tall buildings. From our experience, it turned out that viewing only from technological aspects was not sufficient for the system to be accepted and to be really useful. Safe spaces require not only the structural safety but also the soundness of key functions of the building. We need help from social scientists, medical doctors, city planners etc. to further improve the integrity of the system.

  7. Accurate 3D rigid-body target motion and structure estimation by using GMTI/HRR with template information

    NASA Astrophysics Data System (ADS)

    Wu, Shunguang; Hong, Lang

    2008-04-01

    A framework of simultaneously estimating the motion and structure parameters of a 3D object by using high range resolution (HRR) and ground moving target indicator (GMTI) measurements with template information is given. By decoupling the motion and structure information and employing rigid-body constraints, we have developed the kinematic and measurement equations of the problem. Since the kinematic system is unobservable by using only one scan HRR and GMTI measurements, we designed an architecture to run the motion and structure filters in parallel by using multi-scan measurements. Moreover, to improve the estimation accuracy in large noise and/or false alarm environments, an interacting multi-template joint tracking (IMTJT) algorithm is proposed. Simulation results have shown that the averaged root mean square errors for both motion and structure state vectors have been significantly reduced by using the template information.

  8. Accurate prediction of protein structural classes by incorporating predicted secondary structure information into the general form of Chou's pseudo amino acid composition.

    PubMed

    Kong, Liang; Zhang, Lichao; Lv, Jinfeng

    2014-03-01

    Extracting good representation from protein sequence is fundamental for protein structural classes prediction tasks. In this paper, we propose a novel and powerful method to predict protein structural classes based on the predicted secondary structure information. At the feature extraction stage, a 13-dimensional feature vector is extracted to characterize general contents and spatial arrangements of the secondary structural elements of a given protein sequence. Specially, four segment-level features are designed to elevate discriminative ability for proteins from the α/β and α+β classes. After the features are extracted, a multi-class non-linear support vector machine classifier is used to implement protein structural classes prediction. We report extensive experiments comparing the proposed method to the state-of-the-art in protein structural classes prediction on three widely used low-similarity benchmark datasets: FC699, 1189 and 640. Our method achieves competitive performance on prediction accuracies, especially for the overall prediction accuracies which have exceeded the best reported results on all of the three datasets. PMID:24316044

  9. Accurate Prediction of Docked Protein Structure Similarity.

    PubMed

    Akbal-Delibas, Bahar; Pomplun, Marc; Haspel, Nurit

    2015-09-01

    One of the major challenges for protein-protein docking methods is to accurately discriminate nativelike structures. The protein docking community agrees on the existence of a relationship between various favorable intermolecular interactions (e.g. Van der Waals, electrostatic, desolvation forces, etc.) and the similarity of a conformation to its native structure. Different docking algorithms often formulate this relationship as a weighted sum of selected terms and calibrate their weights against specific training data to evaluate and rank candidate structures. However, the exact form of this relationship is unknown and the accuracy of such methods is impaired by the pervasiveness of false positives. Unlike the conventional scoring functions, we propose a novel machine learning approach that not only ranks the candidate structures relative to each other but also indicates how similar each candidate is to the native conformation. We trained the AccuRMSD neural network with an extensive dataset using the back-propagation learning algorithm. Our method achieved predicting RMSDs of unbound docked complexes with 0.4Å error margin. PMID:26335807

  10. Approaching system equilibrium with accurate or not accurate feedback information in a two-route system

    NASA Astrophysics Data System (ADS)

    Zhao, Xiao-mei; Xie, Dong-fan; Li, Qi

    2015-02-01

    With the development of intelligent transport system, advanced information feedback strategies have been developed to reduce traffic congestion and enhance the capacity. However, previous strategies provide accurate information to travelers and our simulation results show that accurate information brings negative effects, especially in delay case. Because travelers prefer to the best condition route with accurate information, and delayed information cannot reflect current traffic condition but past. Then travelers make wrong routing decisions, causing the decrease of the capacity and the increase of oscillations and the system deviating from the equilibrium. To avoid the negative effect, bounded rationality is taken into account by introducing a boundedly rational threshold BR. When difference between two routes is less than the BR, routes have equal probability to be chosen. The bounded rationality is helpful to improve the efficiency in terms of capacity, oscillation and the gap deviating from the system equilibrium.

  11. 78 FR 34604 - Submitting Complete and Accurate Information

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-06-10

    ... COMMISSION 10 CFR Part 50 Submitting Complete and Accurate Information AGENCY: Nuclear Regulatory Commission... accurate information as would a licensee or an applicant for a license.'' DATES: Submit comments by August... may submit comments by any of the following methods (unless this document describes a different...

  12. Accurate and efficient reconstruction of deep phylogenies from structured RNAs

    PubMed Central

    Stocsits, Roman R.; Letsch, Harald; Hertel, Jana; Misof, Bernhard; Stadler, Peter F.

    2009-01-01

    Ribosomal RNA (rRNA) genes are probably the most frequently used data source in phylogenetic reconstruction. Individual columns of rRNA alignments are not independent as a consequence of their highly conserved secondary structures. Unless explicitly taken into account, these correlation can distort the phylogenetic signal and/or lead to gross overestimates of tree stability. Maximum likelihood and Bayesian approaches are of course amenable to using RNA-specific substitution models that treat conserved base pairs appropriately, but require accurate secondary structure models as input. So far, however, no accurate and easy-to-use tool has been available for computing structure-aware alignments and consensus structures that can deal with the large rRNAs. The RNAsalsa approach is designed to fill this gap. Capitalizing on the improved accuracy of pairwise consensus structures and informed by a priori knowledge of group-specific structural constraints, the tool provides both alignments and consensus structures that are of sufficient accuracy for routine phylogenetic analysis based on RNA-specific substitution models. The power of the approach is demonstrated using two rRNA data sets: a mitochondrial rRNA set of 26 Mammalia, and a collection of 28S nuclear rRNAs representative of the five major echinoderm groups. PMID:19723687

  13. Accurate and efficient reconstruction of deep phylogenies from structured RNAs.

    PubMed

    Stocsits, Roman R; Letsch, Harald; Hertel, Jana; Misof, Bernhard; Stadler, Peter F

    2009-10-01

    Ribosomal RNA (rRNA) genes are probably the most frequently used data source in phylogenetic reconstruction. Individual columns of rRNA alignments are not independent as a consequence of their highly conserved secondary structures. Unless explicitly taken into account, these correlation can distort the phylogenetic signal and/or lead to gross overestimates of tree stability. Maximum likelihood and Bayesian approaches are of course amenable to using RNA-specific substitution models that treat conserved base pairs appropriately, but require accurate secondary structure models as input. So far, however, no accurate and easy-to-use tool has been available for computing structure-aware alignments and consensus structures that can deal with the large rRNAs. The RNAsalsa approach is designed to fill this gap. Capitalizing on the improved accuracy of pairwise consensus structures and informed by a priori knowledge of group-specific structural constraints, the tool provides both alignments and consensus structures that are of sufficient accuracy for routine phylogenetic analysis based on RNA-specific substitution models. The power of the approach is demonstrated using two rRNA data sets: a mitochondrial rRNA set of 26 Mammalia, and a collection of 28S nuclear rRNAs representative of the five major echinoderm groups. PMID:19723687

  14. Information Structure and Linguistic Structure.

    ERIC Educational Resources Information Center

    Zierer, Ernesto

    1972-01-01

    This document describes a format for analyzing the information content of sentences and the language patterns that accompany particular information content. The author writes in terms of information structures, each information structure having a corresponding linguistic structure composed of distinctive features. The information structure of a…

  15. Ultra-accurate collaborative information filtering via directed user similarity

    NASA Astrophysics Data System (ADS)

    Guo, Q.; Song, W.-J.; Liu, J.-G.

    2014-07-01

    A key challenge of the collaborative filtering (CF) information filtering is how to obtain the reliable and accurate results with the help of peers' recommendation. Since the similarities from small-degree users to large-degree users would be larger than the ones in opposite direction, the large-degree users' selections are recommended extensively by the traditional second-order CF algorithms. By considering the users' similarity direction and the second-order correlations to depress the influence of mainstream preferences, we present the directed second-order CF (HDCF) algorithm specifically to address the challenge of accuracy and diversity of the CF algorithm. The numerical results for two benchmark data sets, MovieLens and Netflix, show that the accuracy of the new algorithm outperforms the state-of-the-art CF algorithms. Comparing with the CF algorithm based on random walks proposed by Liu et al. (Int. J. Mod. Phys. C, 20 (2009) 285) the average ranking score could reach 0.0767 and 0.0402, which is enhanced by 27.3% and 19.1% for MovieLens and Netflix, respectively. In addition, the diversity, precision and recall are also enhanced greatly. Without relying on any context-specific information, tuning the similarity direction of CF algorithms could obtain accurate and diverse recommendations. This work suggests that the user similarity direction is an important factor to improve the personalized recommendation performance.

  16. Accurate equilibrium structures of fluoro- and chloroderivatives of methane

    NASA Astrophysics Data System (ADS)

    Vogt, Natalja; Demaison, Jean; Rudolph, Heinz Dieter

    2014-11-01

    This work is a systematic study of molecular structure of fluoro-, chloro-, and fluorochloromethanes. For the first time, the accurate ab initio structure is computed for 10 molecules (CF4, CClF3, CCl2F2, CCl3F, CHClF2, CHCl2F, CH2F2, CH2ClF, CH2Cl2, and CCl4) at the coupled cluster level of electronic structure theory including single and double excitations augmented by a perturbational estimate of the effects of connected triple excitations [CCSD(T)] with all electrons being correlated and Gaussian basis sets of at least quadruple-ζ quality. Furthermore, when possible, namely for the molecules CH2F2, CH2Cl2, CH2ClF, CHClF2, and CCl2F2, accurate semi-experimental equilibrium (rSEe) structure has also been determined. This is achieved through a least-squares structural refinement procedure based on the equilibrium rotational constants of all available isotopomers, determined by correcting the experimental ground-state rotational constants with computed ab initio vibration-rotation interaction constants and electronic g-factors. The computed and semi-experimental equilibrium structures are in excellent agreement with each other, but the rSEe structure is generally more accurate, in particular for the CF and CCl bond lengths. The carbon-halogen bond length is discussed within the framework of the ligand close-packing model as a function of the atomic charges. For this purpose, the accurate equilibrium structures of some other molecules with alternative ligands, such as CH3Li, CF3CCH, and CF3CN, are also computed.

  17. Isomerism of Cyanomethanimine: Accurate Structural, Energetic, and Spectroscopic Characterization.

    PubMed

    Puzzarini, Cristina

    2015-11-25

    The structures, relative stabilities, and rotational and vibrational parameters of the Z-C-, E-C-, and N-cyanomethanimine isomers have been evaluated using state-of-the-art quantum-chemical approaches. Equilibrium geometries have been calculated by means of a composite scheme based on coupled-cluster calculations that accounts for the extrapolation to the complete basis set limit and core-correlation effects. The latter approach is proved to provide molecular structures with an accuracy of 0.001-0.002 Å and 0.05-0.1° for bond lengths and angles, respectively. Systematically extrapolated ab initio energies, accounting for electron correlation through coupled-cluster theory, including up to single, double, triple, and quadruple excitations, and corrected for core-electron correlation and anharmonic zero-point vibrational energy, have been used to accurately determine relative energies and the Z-E isomerization barrier with an accuracy of about 1 kJ/mol. Vibrational and rotational spectroscopic parameters have been investigated by means of hybrid schemes that allow us to obtain rotational constants accurate to about a few megahertz and vibrational frequencies with a mean absolute error of ∼1%. Where available, for all properties considered, a very good agreement with experimental data has been observed. PMID:26529434

  18. A new accurate pill recognition system using imprint information

    NASA Astrophysics Data System (ADS)

    Chen, Zhiyuan; Kamata, Sei-ichiro

    2013-12-01

    Great achievements in modern medicine benefit human beings. Also, it has brought about an explosive growth of pharmaceuticals that current in the market. In daily life, pharmaceuticals sometimes confuse people when they are found unlabeled. In this paper, we propose an automatic pill recognition technique to solve this problem. It functions mainly based on the imprint feature of the pills, which is extracted by proposed MSWT (modified stroke width transform) and described by WSC (weighted shape context). Experiments show that our proposed pill recognition method can reach an accurate rate up to 92.03% within top 5 ranks when trying to classify more than 10 thousand query pill images into around 2000 categories.

  19. The Good, the Strong, and the Accurate: Preschoolers' Evaluations of Informant Attributes

    ERIC Educational Resources Information Center

    Fusaro, Maria; Corriveau, Kathleen H.; Harris, Paul L.

    2011-01-01

    Much recent evidence shows that preschoolers are sensitive to the accuracy of an informant. Faced with two informants, one of whom names familiar objects accurately and the other inaccurately, preschoolers subsequently prefer to learn the names and functions of unfamiliar objects from the more accurate informant. This study examined the inference…

  20. DR-TAMAS: Diffeomorphic Registration for Tensor Accurate Alignment of Anatomical Structures.

    PubMed

    Irfanoglu, M Okan; Nayak, Amritha; Jenkins, Jeffrey; Hutchinson, Elizabeth B; Sadeghi, Neda; Thomas, Cibu P; Pierpaoli, Carlo

    2016-05-15

    In this work, we propose DR-TAMAS (Diffeomorphic Registration for Tensor Accurate alignMent of Anatomical Structures), a novel framework for intersubject registration of Diffusion Tensor Imaging (DTI) data sets. This framework is optimized for brain data and its main goal is to achieve an accurate alignment of all brain structures, including white matter (WM), gray matter (GM), and spaces containing cerebrospinal fluid (CSF). Currently most DTI-based spatial normalization algorithms emphasize alignment of anisotropic structures. While some diffusion-derived metrics, such as diffusion anisotropy and tensor eigenvector orientation, are highly informative for proper alignment of WM, other tensor metrics such as the trace or mean diffusivity (MD) are fundamental for a proper alignment of GM and CSF boundaries. Moreover, it is desirable to include information from structural MRI data, e.g., T1-weighted or T2-weighted images, which are usually available together with the diffusion data. The fundamental property of DR-TAMAS is to achieve global anatomical accuracy by incorporating in its cost function the most informative metrics locally. Another important feature of DR-TAMAS is a symmetric time-varying velocity-based transformation model, which enables it to account for potentially large anatomical variability in healthy subjects and patients. The performance of DR-TAMAS is evaluated with several data sets and compared with other widely-used diffeomorphic image registration techniques employing both full tensor information and/or DTI-derived scalar maps. Our results show that the proposed method has excellent overall performance in the entire brain, while being equivalent to the best existing methods in WM. PMID:26931817

  1. 16 CFR 1101.32 - Reasonable steps to assure information is accurate.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... Reasonable Steps Commission Will Take To Assure Information It Discloses Is Accurate, and That Disclosure Is..., injuries or safety-related incidents involving such a product. Such persons would include, for example, a... set forth below are the steps the Commission will take to analyze the accuracy of information which...

  2. 16 CFR 1101.32 - Reasonable steps to assure information is accurate.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... Reasonable Steps Commission Will Take To Assure Information It Discloses Is Accurate, and That Disclosure Is..., injuries or safety-related incidents involving such a product. Such persons would include, for example, a... set forth below are the steps the Commission will take to analyze the accuracy of information which...

  3. 16 CFR 1101.32 - Reasonable steps to assure information is accurate.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... Reasonable Steps Commission Will Take To Assure Information It Discloses Is Accurate, and That Disclosure Is..., injuries or safety-related incidents involving such a product. Such persons would include, for example, a... set forth below are the steps the Commission will take to analyze the accuracy of information which...

  4. 16 CFR 1101.32 - Reasonable steps to assure information is accurate.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... Reasonable Steps Commission Will Take To Assure Information It Discloses Is Accurate, and That Disclosure Is..., injuries or safety-related incidents involving such a product. Such persons would include, for example, a... set forth below are the steps the Commission will take to analyze the accuracy of information which...

  5. 16 CFR 1101.32 - Reasonable steps to assure information is accurate.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 16 Commercial Practices 2 2010-01-01 2010-01-01 false Reasonable steps to assure information is accurate. 1101.32 Section 1101.32 Commercial Practices CONSUMER PRODUCT SAFETY COMMISSION CONSUMER PRODUCT SAFETY ACT REGULATIONS INFORMATION DISCLOSURE UNDER SECTION 6(b) OF THE CONSUMER PRODUCT SAFETY ACT Reasonable Steps Commission Will Take...

  6. Accurate Damage Location in Complex Composite Structures and Industrial Environments using Acoustic Emission

    NASA Astrophysics Data System (ADS)

    Eaton, M.; Pearson, M.; Lee, W.; Pullin, R.

    2015-07-01

    The ability to accurately locate damage in any given structure is a highly desirable attribute for an effective structural health monitoring system and could help to reduce operating costs and improve safety. This becomes a far greater challenge in complex geometries and materials, such as modern composite airframes. The poor translation of promising laboratory based SHM demonstrators to industrial environments forms a barrier to commercial up take of technology. The acoustic emission (AE) technique is a passive NDT method that detects elastic stress waves released by the growth of damage. It offers very sensitive damage detection, using a sparse array of sensors to detect and globally locate damage within a structure. However its application to complex structures commonly yields poor accuracy due to anisotropic wave propagation and the interruption of wave propagation by structural features such as holes and thickness changes. This work adopts an empirical mapping technique for AE location, known as Delta T Mapping, which uses experimental training data to account for such structural complexities. The technique is applied to a complex geometry composite aerospace structure undergoing certification testing. The component consists of a carbon fibre composite tube with varying wall thickness and multiple holes, that was loaded under bending. The damage location was validated using X-ray CT scanning and the Delta T Mapping technique was shown to improve location accuracy when compared with commercial algorithms. The onset and progression of damage were monitored throughout the test and used to inform future design iterations.

  7. Accurate response surface approximations for weight equations based on structural optimization

    NASA Astrophysics Data System (ADS)

    Papila, Melih

    Accurate weight prediction methods are vitally important for aircraft design optimization. Therefore, designers seek weight prediction techniques with low computational cost and high accuracy, and usually require a compromise between the two. The compromise can be achieved by combining stress analysis and response surface (RS) methodology. While stress analysis provides accurate weight information, RS techniques help to transmit effectively this information to the optimization procedure. The focus of this dissertation is structural weight equations in the form of RS approximations and their accuracy when fitted to results of structural optimizations that are based on finite element analyses. Use of RS methodology filters out the numerical noise in structural optimization results and provides a smooth weight function that can easily be used in gradient-based configuration optimization. In engineering applications RS approximations of low order polynomials are widely used, but the weight may not be modeled well by low-order polynomials, leading to bias errors. In addition, some structural optimization results may have high-amplitude errors (outliers) that may severely affect the accuracy of the weight equation. Statistical techniques associated with RS methodology are sought in order to deal with these two difficulties: (1) high-amplitude numerical noise (outliers) and (2) approximation model inadequacy. The investigation starts with reducing approximation error by identifying and repairing outliers. A potential reason for outliers in optimization results is premature convergence, and outliers of such nature may be corrected by employing different convergence settings. It is demonstrated that outlier repair can lead to accuracy improvements over the more standard approach of removing outliers. The adequacy of approximation is then studied by a modified lack-of-fit approach, and RS errors due to the approximation model are reduced by using higher order polynomials. In

  8. Accurate prediction of interfacial residues in two-domain proteins using evolutionary information: implications for three-dimensional modeling.

    PubMed

    Bhaskara, Ramachandra M; Padhi, Amrita; Srinivasan, Narayanaswamy

    2014-07-01

    With the preponderance of multidomain proteins in eukaryotic genomes, it is essential to recognize the constituent domains and their functions. Often function involves communications across the domain interfaces, and the knowledge of the interacting sites is essential to our understanding of the structure-function relationship. Using evolutionary information extracted from homologous domains in at least two diverse domain architectures (single and multidomain), we predict the interface residues corresponding to domains from the two-domain proteins. We also use information from the three-dimensional structures of individual domains of two-domain proteins to train naïve Bayes classifier model to predict the interfacial residues. Our predictions are highly accurate (∼85%) and specific (∼95%) to the domain-domain interfaces. This method is specific to multidomain proteins which contain domains in at least more than one protein architectural context. Using predicted residues to constrain domain-domain interaction, rigid-body docking was able to provide us with accurate full-length protein structures with correct orientation of domains. We believe that these results can be of considerable interest toward rational protein and interaction design, apart from providing us with valuable information on the nature of interactions. PMID:24375512

  9. Exploratory Movement Generates Higher-Order Information That Is Sufficient for Accurate Perception of Scaled Egocentric Distance

    PubMed Central

    Mantel, Bruno; Stoffregen, Thomas A.; Campbell, Alain; Bardy, Benoît G.

    2015-01-01

    Body movement influences the structure of multiple forms of ambient energy, including optics and gravito-inertial force. Some researchers have argued that egocentric distance is derived from inferential integration of visual and non-visual stimulation. We suggest that accurate information about egocentric distance exists in perceptual stimulation as higher-order patterns that extend across optics and inertia. We formalize a pattern that specifies the egocentric distance of a stationary object across higher-order relations between optics and inertia. This higher-order parameter is created by self-generated movement of the perceiver in inertial space relative to the illuminated environment. For this reason, we placed minimal restrictions on the exploratory movements of our participants. We asked whether humans can detect and use the information available in this higher-order pattern. Participants judged whether a virtual object was within reach. We manipulated relations between body movement and the ambient structure of optics and inertia. Judgments were precise and accurate when the higher-order optical-inertial parameter was available. When only optic flow was available, judgments were poor. Our results reveal that participants perceived egocentric distance from the higher-order, optical-inertial consequences of their own exploratory activity. Analysis of participants’ movement trajectories revealed that self-selected movements were complex, and tended to optimize availability of the optical-inertial pattern that specifies egocentric distance. We argue that accurate information about egocentric distance exists in higher-order patterns of ambient energy, that self-generated movement can generate these higher-order patterns, and that these patterns can be detected and used to support perception of egocentric distance that is precise and accurate. PMID:25856410

  10. QuShape: Rapid, accurate, and best-practices quantification of nucleic acid probing information, resolved by capillary electrophoresis

    PubMed Central

    Karabiber, Fethullah; McGinnis, Jennifer L.; Favorov, Oleg V.; Weeks, Kevin M.

    2013-01-01

    Chemical probing of RNA and DNA structure is a widely used and highly informative approach for examining nucleic acid structure and for evaluating interactions with protein and small-molecule ligands. Use of capillary electrophoresis to analyze chemical probing experiments yields hundreds of nucleotides of information per experiment and can be performed on automated instruments. Extraction of the information from capillary electrophoresis electropherograms is a computationally intensive multistep analytical process, and no current software provides rapid, automated, and accurate data analysis. To overcome this bottleneck, we developed a platform-independent, user-friendly software package, QuShape, that yields quantitatively accurate nucleotide reactivity information with minimal user supervision. QuShape incorporates newly developed algorithms for signal decay correction, alignment of time-varying signals within and across capillaries and relative to the RNA nucleotide sequence, and signal scaling across channels or experiments. An analysis-by-reference option enables multiple, related experiments to be fully analyzed in minutes. We illustrate the usefulness and robustness of QuShape by analysis of RNA SHAPE (selective 2′-hydroxyl acylation analyzed by primer extension) experiments. PMID:23188808

  11. Fitmunk: improving protein structures by accurate, automatic modeling of side-chain conformations.

    PubMed

    Porebski, Przemyslaw Jerzy; Cymborowski, Marcin; Pasenkiewicz-Gierula, Marta; Minor, Wladek

    2016-02-01

    Improvements in crystallographic hardware and software have allowed automated structure-solution pipelines to approach a near-`one-click' experience for the initial determination of macromolecular structures. However, in many cases the resulting initial model requires a laborious, iterative process of refinement and validation. A new method has been developed for the automatic modeling of side-chain conformations that takes advantage of rotamer-prediction methods in a crystallographic context. The algorithm, which is based on deterministic dead-end elimination (DEE) theory, uses new dense conformer libraries and a hybrid energy function derived from experimental data and prior information about rotamer frequencies to find the optimal conformation of each side chain. In contrast to existing methods, which incorporate the electron-density term into protein-modeling frameworks, the proposed algorithm is designed to take advantage of the highly discriminatory nature of electron-density maps. This method has been implemented in the program Fitmunk, which uses extensive conformational sampling. This improves the accuracy of the modeling and makes it a versatile tool for crystallographic model building, refinement and validation. Fitmunk was extensively tested on over 115 new structures, as well as a subset of 1100 structures from the PDB. It is demonstrated that the ability of Fitmunk to model more than 95% of side chains accurately is beneficial for improving the quality of crystallographic protein models, especially at medium and low resolutions. Fitmunk can be used for model validation of existing structures and as a tool to assess whether side chains are modeled optimally or could be better fitted into electron density. Fitmunk is available as a web service at http://kniahini.med.virginia.edu/fitmunk/server/ or at http://fitmunk.bitbucket.org/. PMID:26894674

  12. Fitmunk: improving protein structures by accurate, automatic modeling of side-chain conformations

    PubMed Central

    Porebski, Przemyslaw Jerzy; Cymborowski, Marcin; Pasenkiewicz-Gierula, Marta; Minor, Wladek

    2016-01-01

    Improvements in crystallographic hardware and software have allowed automated structure-solution pipelines to approach a near-‘one-click’ experience for the initial determination of macromolecular structures. However, in many cases the resulting initial model requires a laborious, iterative process of refinement and validation. A new method has been developed for the automatic modeling of side-chain conformations that takes advantage of rotamer-prediction methods in a crystallographic context. The algorithm, which is based on deterministic dead-end elimination (DEE) theory, uses new dense conformer libraries and a hybrid energy function derived from experimental data and prior information about rotamer frequencies to find the optimal conformation of each side chain. In contrast to existing methods, which incorporate the electron-density term into protein-modeling frameworks, the proposed algorithm is designed to take advantage of the highly discriminatory nature of electron-density maps. This method has been implemented in the program Fitmunk, which uses extensive conformational sampling. This improves the accuracy of the modeling and makes it a versatile tool for crystallographic model building, refinement and validation. Fitmunk was extensively tested on over 115 new structures, as well as a subset of 1100 structures from the PDB. It is demonstrated that the ability of Fitmunk to model more than 95% of side chains accurately is beneficial for improving the quality of crystallographic protein models, especially at medium and low resolutions. Fitmunk can be used for model validation of existing structures and as a tool to assess whether side chains are modeled optimally or could be better fitted into electron density. Fitmunk is available as a web service at http://kniahini.med.virginia.edu/fitmunk/server/ or at http://fitmunk.bitbucket.org/. PMID:26894674

  13. Accurate refinement of docked protein complexes using evolutionary information and deep learning.

    PubMed

    Akbal-Delibas, Bahar; Farhoodi, Roshanak; Pomplun, Marc; Haspel, Nurit

    2016-06-01

    One of the major challenges for protein docking methods is to accurately discriminate native-like structures from false positives. Docking methods are often inaccurate and the results have to be refined and re-ranked to obtain native-like complexes and remove outliers. In a previous work, we introduced AccuRefiner, a machine learning based tool for refining protein-protein complexes. Given a docked complex, the refinement tool produces a small set of refined versions of the input complex, with lower root-mean-square-deviation (RMSD) of atomic positions with respect to the native structure. The method employs a unique ranking tool that accurately predicts the RMSD of docked complexes with respect to the native structure. In this work, we use a deep learning network with a similar set of features and five layers. We show that a properly trained deep learning network can accurately predict the RMSD of a docked complex with 1.40 Å error margin on average, by approximating the complex relationship between a wide set of scoring function terms and the RMSD of a docked structure. The network was trained on 35000 unbound docking complexes generated by RosettaDock. We tested our method on 25 different putative docked complexes produced also by RosettaDock for five proteins that were not included in the training data. The results demonstrate that the high accuracy of the ranking tool enables AccuRefiner to consistently choose the refinement candidates with lower RMSD values compared to the coarsely docked input structures. PMID:26846813

  14. Cas9-chromatin binding information enables more accurate CRISPR off-target prediction

    PubMed Central

    Singh, Ritambhara; Kuscu, Cem; Quinlan, Aaron; Qi, Yanjun; Adli, Mazhar

    2015-01-01

    The CRISPR system has become a powerful biological tool with a wide range of applications. However, improving targeting specificity and accurately predicting potential off-targets remains a significant goal. Here, we introduce a web-based CRISPR/Cas9 Off-target Prediction and Identification Tool (CROP-IT) that performs improved off-target binding and cleavage site predictions. Unlike existing prediction programs that solely use DNA sequence information; CROP-IT integrates whole genome level biological information from existing Cas9 binding and cleavage data sets. Utilizing whole-genome chromatin state information from 125 human cell types further enhances its computational prediction power. Comparative analyses on experimentally validated datasets show that CROP-IT outperforms existing computational algorithms in predicting both Cas9 binding as well as cleavage sites. With a user-friendly web-interface, CROP-IT outputs scored and ranked list of potential off-targets that enables improved guide RNA design and more accurate prediction of Cas9 binding or cleavage sites. PMID:26032770

  15. The Basingstoke Orthopaedic Database: a high quality accurate information system for audit.

    PubMed

    Barlow, I W; Flynn, N A; Britton, J M

    1994-11-01

    The accuracy of a computerised audit system custom produced for the Orthopaedic Department has been validated by comparison with operating theatre records and patients' case notes. The study revealed only 2.5 per cent missed entries; of the recorded entries information regarding the nature of the operation was found to be 92.5 per cent complete and 98 per cent accurate. The high percentage accuracy reflects the high degree of medical input in operation of the system. The Basingstoke Orthopaedic Database is flexible, cheap and easy to maintain. Data is stored in a form that is readily applicable to standard software packages. PMID:7598401

  16. The utility of accurate mass and LC elution time information in the analysis of complex proteomes

    SciTech Connect

    Norbeck, Angela D.; Monroe, Matthew E.; Adkins, Joshua N.; Anderson, Kevin K.; Daly, Don S.; Smith, Richard D.

    2005-08-01

    Theoretical tryptic digests of all predicted proteins from the genomes of three organisms of varying complexity were evaluated for specificity and possible utility of combined peptide accurate mass and predicted LC normalized elution time (NET) information. The uniqueness of each peptide was evaluated using its combined mass (+/- 5 ppm and 1 ppm) and NET value (no constraint, +/- 0.05 and 0.01 on a 0-1 NET scale). The set of peptides both underestimates actual biological complexity due to the lack of specific modifications, and overestimates the expected complexity since many proteins will not be present in the sample or observable on the mass spectrometer because of dynamic range limitations. Once a peptide is identified from an LCMS/MS experiment, its mass and elution time is representative of a unique fingerprint for that peptide. The uniqueness of that fingerprint in comparison to that for the other peptides present is indicative of the ability to confidently identify that peptide based on accurate mass and NET measurements. These measurements can be made using HPLC coupled with high resolution MS in a high-throughput manner. Results show that for organisms with comparatively small proteomes, such as Deinococcus radiodurans, modest mass and elution time accuracies are generally adequate for peptide identifications. For more complex proteomes, increasingly accurate easurements are required. However, the majority of proteins should be uniquely identifiable by using LC-MS with mass accuracies within +/- 1 ppm and elution time easurements within +/- 0.01 NET.

  17. Providing community-based health practitioners with timely and accurate discharge medicines information

    PubMed Central

    2012-01-01

    Background Accurate and timely medication information at the point of discharge is essential for continuity of care. There are scarce data on the clinical significance if poor quality medicines information is passed to the next episode of care. This study aimed to compare the number and clinical significance of medication errors and omission in discharge medicines information, and the timeliness of delivery of this information to community-based health practitioners, between the existing Hospital Discharge Summary (HDS) and a pharmacist prepared Medicines Information Transfer Fax (MITF). Method The study used a sample of 80 hospital patients who were at high risk of medication misadventure, and who had a MITF completed in the study period June – October 2009 at a tertiary referral hospital. The medicines information in participating patients’ MITFs was validated against their Discharge Prescriptions (DP). Medicines information in each patient’s HDS was then compared with their validated MITF. An expert clinical panel reviewed identified medication errors and omissions to determine their clinical significance. The time between patient discharge and the dispatching of the MITF and the HDS to each patient’s community-based practitioners was calculated from hospital records. Results DPs for 77 of the 80 patients were available for comparison with their MITFs. Medicines information in 71 (92%) of the MITFs matched that of the DP. Comparison of the HDS against the MITF revealed that no HDS was prepared for 16 (21%) patients. Of the remaining 61 patients; 33 (54%), had required medications omitted and 38 (62%) had medication errors in their HDS. The Clinical Panel rated the significance of errors or omissions for 70 patients (16 with no HDS prepared and 54 who’s HDS was inconsistent with the validated MITF). In 17 patients the error or omission was rated as insignificant to minor; 23 minor to moderate; 24 moderate to major and 6 major to catastrophic. 28 (35

  18. COSMOS: accurate detection of somatic structural variations through asymmetric comparison between tumor and normal samples

    PubMed Central

    Yamagata, Koichi; Yamanishi, Ayako; Kokubu, Chikara; Takeda, Junji; Sese, Jun

    2016-01-01

    An important challenge in cancer genomics is precise detection of structural variations (SVs) by high-throughput short-read sequencing, which is hampered by the high false discovery rates of existing analysis tools. Here, we propose an accurate SV detection method named COSMOS, which compares the statistics of the mapped read pairs in tumor samples with isogenic normal control samples in a distinct asymmetric manner. COSMOS also prioritizes the candidate SVs using strand-specific read-depth information. Performance tests on modeled tumor genomes revealed that COSMOS outperformed existing methods in terms of F-measure. We also applied COSMOS to an experimental mouse cell-based model, in which SVs were induced by genome engineering and gamma-ray irradiation, followed by polymerase chain reaction-based confirmation. The precision of COSMOS was 84.5%, while the next best existing method was 70.4%. Moreover, the sensitivity of COSMOS was the highest, indicating that COSMOS has great potential for cancer genome analysis. PMID:26833260

  19. Structural stability augmentation system design using BODEDIRECT: A quick and accurate approach

    NASA Technical Reports Server (NTRS)

    Goslin, T. J.; Ho, J. K.

    1989-01-01

    A methodology is presented for a modal suppression control law design using flight test data instead of mathematical models to obtain the required gain and phase information about the flexible airplane. This approach is referred to as BODEDIRECT. The purpose of the BODEDIRECT program is to provide a method of analyzing the modal phase relationships measured directly from the airplane. These measurements can be achieved with a frequency sweep at the control surface input while measuring the outputs of interest. The measured Bode-models can be used directly for analysis in the frequency domain, and for control law design. Besides providing a more accurate representation for the system inputs and outputs of interest, this method is quick and relatively inexpensive. To date, the BODEDIRECT program has been tested and verified for computational integrity. Its capabilities include calculation of series, parallel and loop closure connections between Bode-model representations. System PSD, together with gain and phase margins of stability may be calculated for successive loop closures of multi-input/multi-output systems. Current plans include extensive flight testing to obtain a Bode-model representation of a commercial aircraft for design of a structural stability augmentation system.

  20. COSMOS: accurate detection of somatic structural variations through asymmetric comparison between tumor and normal samples.

    PubMed

    Yamagata, Koichi; Yamanishi, Ayako; Kokubu, Chikara; Takeda, Junji; Sese, Jun

    2016-05-01

    An important challenge in cancer genomics is precise detection of structural variations (SVs) by high-throughput short-read sequencing, which is hampered by the high false discovery rates of existing analysis tools. Here, we propose an accurate SV detection method named COSMOS, which compares the statistics of the mapped read pairs in tumor samples with isogenic normal control samples in a distinct asymmetric manner. COSMOS also prioritizes the candidate SVs using strand-specific read-depth information. Performance tests on modeled tumor genomes revealed that COSMOS outperformed existing methods in terms of F-measure. We also applied COSMOS to an experimental mouse cell-based model, in which SVs were induced by genome engineering and gamma-ray irradiation, followed by polymerase chain reaction-based confirmation. The precision of COSMOS was 84.5%, while the next best existing method was 70.4%. Moreover, the sensitivity of COSMOS was the highest, indicating that COSMOS has great potential for cancer genome analysis. PMID:26833260

  1. Quantum Information with Structured Light

    NASA Astrophysics Data System (ADS)

    Mirhosseini, Mohammad

    Quantum information science promises dramatic progress in a variety of fields such as cryptography, computation, and metrology. Although the proof-of-principle attempts for implementing quantum protocols have often relied on only a few qubits, the utilization of more sophisticated quantum systems is required for practical applications. In this thesis, we investigate the emerging role of high-dimensional optical states as a resource for encoding quantum information. We begin the first chapter with a review of orbital angular momentum (OAM) as a prime candidate for realizing multilevel quantum states and follow with a brief introduction to the quantum measurement theory. The second and the third chapters are dedicated to the application of OAM modes in quantum cryptography. In the second chapter, we discuss the challenges of projective measurement of OAM at the single-photon level, a crucial task required for quantum information processing. We then present our development of an efficient and accurate mode-sorting device that is capable of projectively measuring the orbital angular momentum of single photons. In the third chapter, we discuss the role of OAM modes in increasing the information capacity of quantum cryptography. We start this chapter by establishing the merits of encoding information on the quantum index of OAM modes in a free-space link. We then generalizing the BB-84 QKD protocol to the Hilbert space spanned by a finite number of OAM modes and outline our experimental realization. The last two chapters are dedicated to the tomography of structured light fields. We start the fourth chapter by applying the recently found method of direct measurement to the characterization of OAM superpositions. We find the quantum state in the Hilbert space spanned by 27 OAM modes by performing a weak measurement of orbital angular momentum (OAM) followed by a strong measurement of azimuthal angle. We then introduce the concept of compressive direct measurement (CDM

  2. Bayesian statistical treatment of the fluorescence of AFLP bands leads to accurate genetic structure inference.

    PubMed

    Gaggiotti, Oscar E

    2010-11-01

    Ever since the introduction of allozymes in the 1960s, evolutionary biologists and ecologists have continued to search for more powerful molecular markers to estimate important parameters such as effective population size and migration rates and to make inferences about the demographic history of populations, the relationships between individuals and the genetic architecture of phenotypic variation (Bensch & Akesson 2005; Bonin et al. 2007). Choosing a marker requires a thorough consideration of the trade-offs associated with the different techniques and the type of data obtained from them. Some markers can be very informative but require substantial amounts of start-up time (e.g. microsatellites), while others require very little time but are much less polymorphic. Amplified fragment length polymorphism (AFLP) is a firmly established molecular marker technique that falls in this latter category. AFLPs are widely distributed throughout the genome and can be used on organisms for which there is no a priori sequence information (Meudt & Clarke 2007). These properties together with their moderate cost and short start-up time have made them the method of choice for many molecular ecology studies of wild species (Bensch & Akesson 2005). However, they have a major disadvantage, they are dominant. This represents a very important limitation because many statistical genetics methods appropriate for molecular ecology studies require the use of codominant markers. In this issue, Foll et al. (2010) present an innovative hierarchical Bayesian method that overcomes this limitation. The proposed approach represents a comprehensive statistical treatment of the fluorescence of AFLP bands and leads to accurate inferences about the genetic structure of natural populations. Besides allowing a quasi-codominant treatment of AFLPs, this new method also solves the difficult problems posed by subjectivity in the scoring of AFLP bands. PMID:20958811

  3. Accurate Electron Affinity of Iron and Fine Structures of Negative Iron ions

    PubMed Central

    Chen, Xiaolin; Luo, Zhihong; Li, Jiaming; Ning, Chuangang

    2016-01-01

    Ionization potential (IP) is defined as the amount of energy required to remove the most loosely bound electron of an atom, while electron affinity (EA) is defined as the amount of energy released when an electron is attached to a neutral atom. Both IP and EA are critical for understanding chemical properties of an element. In contrast to accurate IPs and structures of neutral atoms, EAs and structures of negative ions are relatively unexplored, especially for the transition metal anions. Here, we report the accurate EA value of Fe and fine structures of Fe− using the slow electron velocity imaging method. These measurements yield a very accurate EA value of Fe, 1235.93(28) cm−1 or 153.236(34) meV. The fine structures of Fe− were also successfully resolved. The present work provides a reliable benchmark for theoretical calculations, and also paves the way for improving the EA measurements of other transition metal atoms to the sub cm−1 accuracy. PMID:27138292

  4. Accurate Electron Affinity of Iron and Fine Structures of Negative Iron ions.

    PubMed

    Chen, Xiaolin; Luo, Zhihong; Li, Jiaming; Ning, Chuangang

    2016-01-01

    Ionization potential (IP) is defined as the amount of energy required to remove the most loosely bound electron of an atom, while electron affinity (EA) is defined as the amount of energy released when an electron is attached to a neutral atom. Both IP and EA are critical for understanding chemical properties of an element. In contrast to accurate IPs and structures of neutral atoms, EAs and structures of negative ions are relatively unexplored, especially for the transition metal anions. Here, we report the accurate EA value of Fe and fine structures of Fe(-) using the slow electron velocity imaging method. These measurements yield a very accurate EA value of Fe, 1235.93(28) cm(-1) or 153.236(34) meV. The fine structures of Fe(-) were also successfully resolved. The present work provides a reliable benchmark for theoretical calculations, and also paves the way for improving the EA measurements of other transition metal atoms to the sub cm(-1) accuracy. PMID:27138292

  5. Accurate Electron Affinity of Iron and Fine Structures of Negative Iron ions

    NASA Astrophysics Data System (ADS)

    Chen, Xiaolin; Luo, Zhihong; Li, Jiaming; Ning, Chuangang

    2016-05-01

    Ionization potential (IP) is defined as the amount of energy required to remove the most loosely bound electron of an atom, while electron affinity (EA) is defined as the amount of energy released when an electron is attached to a neutral atom. Both IP and EA are critical for understanding chemical properties of an element. In contrast to accurate IPs and structures of neutral atoms, EAs and structures of negative ions are relatively unexplored, especially for the transition metal anions. Here, we report the accurate EA value of Fe and fine structures of Fe‑ using the slow electron velocity imaging method. These measurements yield a very accurate EA value of Fe, 1235.93(28) cm‑1 or 153.236(34) meV. The fine structures of Fe‑ were also successfully resolved. The present work provides a reliable benchmark for theoretical calculations, and also paves the way for improving the EA measurements of other transition metal atoms to the sub cm‑1 accuracy.

  6. PROMALS3D web server for accurate multiple protein sequence and structure alignments.

    PubMed

    Pei, Jimin; Tang, Ming; Grishin, Nick V

    2008-07-01

    Multiple sequence alignments are essential in computational sequence and structural analysis, with applications in homology detection, structure modeling, function prediction and phylogenetic analysis. We report PROMALS3D web server for constructing alignments for multiple protein sequences and/or structures using information from available 3D structures, database homologs and predicted secondary structures. PROMALS3D shows higher alignment accuracy than a number of other advanced methods. Input of PROMALS3D web server can be FASTA format protein sequences, PDB format protein structures and/or user-defined alignment constraints. The output page provides alignments with several formats, including a colored alignment augmented with useful information about sequence grouping, predicted secondary structures and consensus sequences. Intermediate results of sequence and structural database searches are also available. The PROMALS3D web server is available at: http://prodata.swmed.edu/promals3d/. PMID:18503087

  7. Conditional mutual inclusive information enables accurate quantification of associations in gene regulatory networks.

    PubMed

    Zhang, Xiujun; Zhao, Juan; Hao, Jin-Kao; Zhao, Xing-Ming; Chen, Luonan

    2015-03-11

    Mutual information (MI), a quantity describing the nonlinear dependence between two random variables, has been widely used to construct gene regulatory networks (GRNs). Despite its good performance, MI cannot separate the direct regulations from indirect ones among genes. Although the conditional mutual information (CMI) is able to identify the direct regulations, it generally underestimates the regulation strength, i.e. it may result in false negatives when inferring gene regulations. In this work, to overcome the problems, we propose a novel concept, namely conditional mutual inclusive information (CMI2), to describe the regulations between genes. Furthermore, with CMI2, we develop a new approach, namely CMI2NI (CMI2-based network inference), for reverse-engineering GRNs. In CMI2NI, CMI2 is used to quantify the mutual information between two genes given a third one through calculating the Kullback-Leibler divergence between the postulated distributions of including and excluding the edge between the two genes. The benchmark results on the GRNs from DREAM challenge as well as the SOS DNA repair network in Escherichia coli demonstrate the superior performance of CMI2NI. Specifically, even for gene expression data with small sample size, CMI2NI can not only infer the correct topology of the regulation networks but also accurately quantify the regulation strength between genes. As a case study, CMI2NI was also used to reconstruct cancer-specific GRNs using gene expression data from The Cancer Genome Atlas (TCGA). CMI2NI is freely accessible at http://www.comp-sysbio.org/cmi2ni. PMID:25539927

  8. Conditional mutual inclusive information enables accurate quantification of associations in gene regulatory networks

    PubMed Central

    Zhang, Xiujun; Zhao, Juan; Hao, Jin-Kao; Zhao, Xing-Ming; Chen, Luonan

    2015-01-01

    Mutual information (MI), a quantity describing the nonlinear dependence between two random variables, has been widely used to construct gene regulatory networks (GRNs). Despite its good performance, MI cannot separate the direct regulations from indirect ones among genes. Although the conditional mutual information (CMI) is able to identify the direct regulations, it generally underestimates the regulation strength, i.e. it may result in false negatives when inferring gene regulations. In this work, to overcome the problems, we propose a novel concept, namely conditional mutual inclusive information (CMI2), to describe the regulations between genes. Furthermore, with CMI2, we develop a new approach, namely CMI2NI (CMI2-based network inference), for reverse-engineering GRNs. In CMI2NI, CMI2 is used to quantify the mutual information between two genes given a third one through calculating the Kullback–Leibler divergence between the postulated distributions of including and excluding the edge between the two genes. The benchmark results on the GRNs from DREAM challenge as well as the SOS DNA repair network in Escherichia coli demonstrate the superior performance of CMI2NI. Specifically, even for gene expression data with small sample size, CMI2NI can not only infer the correct topology of the regulation networks but also accurately quantify the regulation strength between genes. As a case study, CMI2NI was also used to reconstruct cancer-specific GRNs using gene expression data from The Cancer Genome Atlas (TCGA). CMI2NI is freely accessible at http://www.comp-sysbio.org/cmi2ni. PMID:25539927

  9. CoMOGrad and PHOG: From Computer Vision to Fast and Accurate Protein Tertiary Structure Retrieval

    PubMed Central

    Karim, Rezaul; Aziz, Mohd. Momin Al; Shatabda, Swakkhar; Rahman, M. Sohel; Mia, Md. Abul Kashem; Zaman, Farhana; Rakin, Salman

    2015-01-01

    The number of entries in a structural database of proteins is increasing day by day. Methods for retrieving protein tertiary structures from such a large database have turn out to be the key to comparative analysis of structures that plays an important role to understand proteins and their functions. In this paper, we present fast and accurate methods for the retrieval of proteins having tertiary structures similar to a query protein from a large database. Our proposed methods borrow ideas from the field of computer vision. The speed and accuracy of our methods come from the two newly introduced features- the co-occurrence matrix of the oriented gradient and pyramid histogram of oriented gradient- and the use of Euclidean distance as the distance measure. Experimental results clearly indicate the superiority of our approach in both running time and accuracy. Our method is readily available for use from this website: http://research.buet.ac.bd:8080/Comograd/. PMID:26293226

  10. CoMOGrad and PHOG: From Computer Vision to Fast and Accurate Protein Tertiary Structure Retrieval.

    PubMed

    Karim, Rezaul; Aziz, Mohd Momin Al; Shatabda, Swakkhar; Rahman, M Sohel; Mia, Md Abul Kashem; Zaman, Farhana; Rakin, Salman

    2015-01-01

    The number of entries in a structural database of proteins is increasing day by day. Methods for retrieving protein tertiary structures from such a large database have turn out to be the key to comparative analysis of structures that plays an important role to understand proteins and their functions. In this paper, we present fast and accurate methods for the retrieval of proteins having tertiary structures similar to a query protein from a large database. Our proposed methods borrow ideas from the field of computer vision. The speed and accuracy of our methods come from the two newly introduced features- the co-occurrence matrix of the oriented gradient and pyramid histogram of oriented gradient- and the use of Euclidean distance as the distance measure. Experimental results clearly indicate the superiority of our approach in both running time and accuracy. Our method is readily available for use from this website: http://research.buet.ac.bd:8080/Comograd/. PMID:26293226

  11. Alignment of capillary electrophoresis-mass spectrometry datasets using accurate mass information.

    PubMed

    Nevedomskaya, Ekaterina; Derks, Rico; Deelder, André M; Mayboroda, Oleg A; Palmblad, Magnus

    2009-12-01

    Capillary electrophoresis-mass spectrometry (CE-MS) is a powerful technique for the analysis of small soluble compounds in biological fluids. A major drawback of CE is the poor migration time reproducibility, which makes it difficult to combine data from different experiments and correctly assign compounds. A number of alignment algorithms have been developed but not all of them can cope with large and irregular time shifts between CE-MS runs. Here we present a genetic algorithm designed for alignment of CE-MS data using accurate mass information. The utility of the algorithm was demonstrated on real data, and the results were compared with one of the existing packages. The new algorithm showed a significant reduction of elution time variation in the aligned datasets. The importance of mass accuracy for the performance of the algorithm was also demonstrated by comparing alignments of datasets from a standard time-of-flight (TOF) instrument with those from the new ultrahigh resolution TOF maXis (Bruker Daltonics). PMID:19826795

  12. Accurate Structure Prediction and Conformational Analysis of Cyclic Peptides with Residue-Specific Force Fields.

    PubMed

    Geng, Hao; Jiang, Fan; Wu, Yun-Dong

    2016-05-19

    Cyclic peptides (CPs) are promising candidates for drugs, chemical biology tools, and self-assembling nanomaterials. However, the development of reliable and accurate computational methods for their structure prediction has been challenging. Here, 20 all-trans CPs of 5-12 residues selected from Cambridge Structure Database have been simulated using replica-exchange molecular dynamics with four different force fields. Our recently developed residue-specific force fields RSFF1 and RSFF2 can correctly identify the crystal-like conformations of more than half CPs as the most populated conformation. The RSFF2 performs the best, which consistently predicts the crystal structures of 17 out of 20 CPs with rmsd < 1.1 Å. We also compared the backbone (ϕ, ψ) sampling of residues in CPs with those in short linear peptides and in globular proteins. In general, unlike linear peptides, CPs have local conformational free energies and entropies quite similar to globular proteins. PMID:27128113

  13. Screened exchange hybrid density functional for accurate and efficient structures and interaction energies.

    PubMed

    Brandenburg, Jan Gerit; Caldeweyher, Eike; Grimme, Stefan

    2016-06-21

    We extend the recently introduced PBEh-3c global hybrid density functional [S. Grimme et al., J. Chem. Phys., 2015, 143, 054107] by a screened Fock exchange variant based on the Henderson-Janesko-Scuseria exchange hole model. While the excellent performance of the global hybrid is maintained for small covalently bound molecules, its performance for computed condensed phase mass densities is further improved. Most importantly, a speed up of 30 to 50% can be achieved and especially for small orbital energy gap cases, the method is numerically much more robust. The latter point is important for many applications, e.g., for metal-organic frameworks, organic semiconductors, or protein structures. This enables an accurate density functional based electronic structure calculation of a full DNA helix structure on a single core desktop computer which is presented as an example in addition to comprehensive benchmark results. PMID:27240749

  14. Accurate macromolecular structures using minimal measurements from X-ray free-electron lasers

    PubMed Central

    Hattne, Johan; Echols, Nathaniel; Tran, Rosalie; Kern, Jan; Gildea, Richard J.; Brewster, Aaron S.; Alonso-Mori, Roberto; Glöckner, Carina; Hellmich, Julia; Laksmono, Hartawan; Sierra, Raymond G.; Lassalle-Kaiser, Benedikt; Lampe, Alyssa; Han, Guangye; Gul, Sheraz; DiFiore, Dörte; Milathianaki, Despina; Fry, Alan R.; Miahnahri, Alan; White, William E.; Schafer, Donald W.; Seibert, M. Marvin; Koglin, Jason E.; Sokaras, Dimosthenis; Weng, Tsu-Chien; Sellberg, Jonas; Latimer, Matthew J.; Glatzel, Pieter; Zwart, Petrus H.; Grosse-Kunstleve, Ralf W.; Bogan, Michael J.; Messerschmidt, Marc; Williams, Garth J.; Boutet, Sébastien; Messinger, Johannes; Zouni, Athina; Yano, Junko; Bergmann, Uwe; Yachandra, Vittal K.; Adams, Paul D.; Sauter, Nicholas K.

    2014-01-01

    X-ray free-electron laser (XFEL) sources enable the use of crystallography to solve three-dimensional macromolecular structures under native conditions and free from radiation damage. Results to date, however, have been limited by the challenge of deriving accurate Bragg intensities from a heterogeneous population of microcrystals, while at the same time modeling the X-ray spectrum and detector geometry. Here we present a computational approach designed to extract statistically significant high-resolution signals from fewer diffraction measurements. PMID:24633409

  15. Accurate Inference of Subtle Population Structure (and Other Genetic Discontinuities) Using Principal Coordinates

    PubMed Central

    Reeves, Patrick A.; Richards, Christopher M.

    2009-01-01

    Background Accurate inference of genetic discontinuities between populations is an essential component of intraspecific biodiversity and evolution studies, as well as associative genetics. The most widely-used methods to infer population structure are model-based, Bayesian MCMC procedures that minimize Hardy-Weinberg and linkage disequilibrium within subpopulations. These methods are useful, but suffer from large computational requirements and a dependence on modeling assumptions that may not be met in real data sets. Here we describe the development of a new approach, PCO-MC, which couples principal coordinate analysis to a clustering procedure for the inference of population structure from multilocus genotype data. Methodology/Principal Findings PCO-MC uses data from all principal coordinate axes simultaneously to calculate a multidimensional “density landscape”, from which the number of subpopulations, and the membership within subpopulations, is determined using a valley-seeking algorithm. Using extensive simulations, we show that this approach outperforms a Bayesian MCMC procedure when many loci (e.g. 100) are sampled, but that the Bayesian procedure is marginally superior with few loci (e.g. 10). When presented with sufficient data, PCO-MC accurately delineated subpopulations with population Fst values as low as 0.03 (G'st>0.2), whereas the limit of resolution of the Bayesian approach was Fst = 0.05 (G'st>0.35). Conclusions/Significance We draw a distinction between population structure inference for describing biodiversity as opposed to Type I error control in associative genetics. We suggest that discrete assignments, like those produced by PCO-MC, are appropriate for circumscribing units of biodiversity whereas expression of population structure as a continuous variable is more useful for case-control correction in structured association studies. PMID:19172174

  16. Highly Accurate Prediction of Protein-Protein Interactions via Incorporating Evolutionary Information and Physicochemical Characteristics.

    PubMed

    Li, Zheng-Wei; You, Zhu-Hong; Chen, Xing; Gui, Jie; Nie, Ru

    2016-01-01

    Protein-protein interactions (PPIs) occur at almost all levels of cell functions and play crucial roles in various cellular processes. Thus, identification of PPIs is critical for deciphering the molecular mechanisms and further providing insight into biological processes. Although a variety of high-throughput experimental techniques have been developed to identify PPIs, existing PPI pairs by experimental approaches only cover a small fraction of the whole PPI networks, and further, those approaches hold inherent disadvantages, such as being time-consuming, expensive, and having high false positive rate. Therefore, it is urgent and imperative to develop automatic in silico approaches to predict PPIs efficiently and accurately. In this article, we propose a novel mixture of physicochemical and evolutionary-based feature extraction method for predicting PPIs using our newly developed discriminative vector machine (DVM) classifier. The improvements of the proposed method mainly consist in introducing an effective feature extraction method that can capture discriminative features from the evolutionary-based information and physicochemical characteristics, and then a powerful and robust DVM classifier is employed. To the best of our knowledge, it is the first time that DVM model is applied to the field of bioinformatics. When applying the proposed method to the Yeast and Helicobacter pylori (H. pylori) datasets, we obtain excellent prediction accuracies of 94.35% and 90.61%, respectively. The computational results indicate that our method is effective and robust for predicting PPIs, and can be taken as a useful supplementary tool to the traditional experimental methods for future proteomics research. PMID:27571061

  17. Information processing for aerospace structural health monitoring

    NASA Astrophysics Data System (ADS)

    Lichtenwalner, Peter F.; White, Edward V.; Baumann, Erwin W.

    1998-06-01

    Structural health monitoring (SHM) technology provides a means to significantly reduce life cycle of aerospace vehicles by eliminating unnecessary inspections, minimizing inspection complexity, and providing accurate diagnostics and prognostics to support vehicle life extension. In order to accomplish this, a comprehensive SHM system will need to acquire data from a wide variety of diverse sensors including strain gages, accelerometers, acoustic emission sensors, crack growth gages, corrosion sensors, and piezoelectric transducers. Significant amounts of computer processing will then be required to convert this raw sensor data into meaningful information which indicates both the diagnostics of the current structural integrity as well as the prognostics necessary for planning and managing the future health of the structure in a cost effective manner. This paper provides a description of the key types of information processing technologies required in an effective SHM system. These include artificial intelligence techniques such as neural networks, expert systems, and fuzzy logic for nonlinear modeling, pattern recognition, and complex decision making; signal processing techniques such as Fourier and wavelet transforms for spectral analysis and feature extraction; statistical algorithms for optimal detection, estimation, prediction, and fusion; and a wide variety of other algorithms for data analysis and visualization. The intent of this paper is to provide an overview of the role of information processing for SHM, discuss various technologies which can contribute to accomplishing this role, and present some example applications of information processing for SHM implemented at the Boeing Company.

  18. The R-factor gap in macromolecular crystallography: an untapped potential for insights on accurate structures

    PubMed Central

    Holton, James M; Classen, Scott; Frankel, Kenneth A; Tainer, John A

    2014-01-01

    In macromolecular crystallography, the agreement between observed and predicted structure factors (Rcryst and Rfree) is seldom better than 20%. This is much larger than the estimate of experimental error (Rmerge). The difference between Rcryst and Rmerge is the R-factor gap. There is no such gap in small-molecule crystallography, for which calculated structure factors are generally considered more accurate than the experimental measurements. Perhaps the true noise level of macromolecular data is higher than expected? Or is the gap caused by inaccurate phases that trap refined models in local minima? By generating simulated diffraction patterns using the program MLFSOM, and including every conceivable source of experimental error, we show that neither is the case. Processing our simulated data yielded values that were indistinguishable from those of real data for all crystallographic statistics except the final Rcryst and Rfree. These values decreased to 3.8% and 5.5% for simulated data, suggesting that the reason for high R-factors in macromolecular crystallography is neither experimental error nor phase bias, but rather an underlying inadequacy in the models used to explain our observations. The present inability to accurately represent the entire macromolecule with both its flexibility and its protein-solvent interface may be improved by synergies between small-angle X-ray scattering, computational chemistry and crystallography. The exciting implication of our finding is that macromolecular data contain substantial hidden and untapped potential to resolve ambiguities in the true nature of the nanoscale, a task that the second century of crystallography promises to fulfill. Database Coordinates and structure factors for the real data have been submitted to the Protein Data Bank under accession 4tws. PMID:25040949

  19. Fuzzy Reasoning to More Accurately Determine Void Areas on Optical Micrographs of Composite Structures

    NASA Technical Reports Server (NTRS)

    Dominquez, Jesus A.; Tate, Lanetra C.; Wright, M. Clara; Caraccio, Anne

    2013-01-01

    Accomplishing the best-performing composite matrix (resin) requires that not only the processing method but also the cure cycle generate low-void-content structures. If voids are present, the performance of the composite matrix will be significantly reduced. This is usually noticed by significant reductions in matrix-dominated properties, such as compression and shear strength. Voids in composite materials are areas that are absent of the composite components: matrix and fibers. The characteristics of the voids and their accurate estimation are critical to determine for high performance composite structures. One widely used method of performing void analysis on a composite structure sample is acquiring optical micrographs or Scanning Electron Microscope (SEM) images of lateral sides of the sample and retrieving the void areas within the micrographs/images using an image analysis technique. Segmentation for the retrieval and subsequent computation of void areas within the micrographs/images is challenging as the gray-scaled values of the void areas are close to the gray-scaled values of the matrix leading to the need of manually performing the segmentation based on the histogram of the micrographs/images to retrieve the void areas. The use of an algorithm developed by NASA and based on Fuzzy Reasoning (FR) proved to overcome the difficulty of suitably differentiate void and matrix image areas with similar gray-scaled values leading not only to a more accurate estimation of void areas on composite matrix micrographs but also to a faster void analysis process as the algorithm is fully autonomous.

  20. Accurate airway segmentation based on intensity structure analysis and graph-cut

    NASA Astrophysics Data System (ADS)

    Meng, Qier; Kitsaka, Takayuki; Nimura, Yukitaka; Oda, Masahiro; Mori, Kensaku

    2016-03-01

    This paper presents a novel airway segmentation method based on intensity structure analysis and graph-cut. Airway segmentation is an important step in analyzing chest CT volumes for computerized lung cancer detection, emphysema diagnosis, asthma diagnosis, and pre- and intra-operative bronchoscope navigation. However, obtaining a complete 3-D airway tree structure from a CT volume is quite challenging. Several researchers have proposed automated algorithms basically based on region growing and machine learning techniques. However these methods failed to detect the peripheral bronchi branches. They caused a large amount of leakage. This paper presents a novel approach that permits more accurate extraction of complex bronchial airway region. Our method are composed of three steps. First, the Hessian analysis is utilized for enhancing the line-like structure in CT volumes, then a multiscale cavity-enhancement filter is employed to detect the cavity-like structure from the previous enhanced result. In the second step, we utilize the support vector machine (SVM) to construct a classifier for removing the FP regions generated. Finally, the graph-cut algorithm is utilized to connect all of the candidate voxels to form an integrated airway tree. We applied this method to sixteen cases of 3D chest CT volumes. The results showed that the branch detection rate of this method can reach about 77.7% without leaking into the lung parenchyma areas.

  1. conSSert: Consensus SVM Model for Accurate Prediction of Ordered Secondary Structure.

    PubMed

    Kieslich, Chris A; Smadbeck, James; Khoury, George A; Floudas, Christodoulos A

    2016-03-28

    Accurate prediction of protein secondary structure remains a crucial step in most approaches to the protein-folding problem, yet the prediction of ordered secondary structure, specifically beta-strands, remains a challenge. We developed a consensus secondary structure prediction method, conSSert, which is based on support vector machines (SVM) and provides exceptional accuracy for the prediction of beta-strands with QE accuracy of over 0.82 and a Q2-EH of 0.86. conSSert uses as input probabilities for the three types of secondary structure (helix, strand, and coil) that are predicted by four top performing methods: PSSpred, PSIPRED, SPINE-X, and RAPTOR. conSSert was trained/tested using 4261 protein chains from PDBSelect25, and 8632 chains from PISCES. Further validation was performed using targets from CASP9, CASP10, and CASP11. Our data suggest that poor performance in strand prediction is likely a result of training bias and not solely due to the nonlocal nature of beta-sheet contacts. conSSert is freely available for noncommercial use as a webservice: http://ares.tamu.edu/conSSert/ . PMID:26928531

  2. Beyond Ellipse(s): Accurately Modelling the Isophotal Structure of Galaxies with ISOFIT and CMODEL

    NASA Astrophysics Data System (ADS)

    Ciambur, B. C.

    2015-09-01

    This work introduces a new fitting formalism for isophotes that enables more accurate modeling of galaxies with non-elliptical shapes, such as disk galaxies viewed edge-on or galaxies with X-shaped/peanut bulges. Within this scheme, the angular parameter that defines quasi-elliptical isophotes is transformed from the commonly used, but inappropriate, polar coordinate to the “eccentric anomaly.” This provides a superior description of deviations from ellipticity, better capturing the true isophotal shape. Furthermore, this makes it possible to accurately recover both the surface brightness profile, using the correct azimuthally averaged isophote, and the two-dimensional model of any galaxy: the hitherto ubiquitous, but artificial, cross-like features in residual images are completely removed. The formalism has been implemented into the Image Reduction and Analysis Facility tasks Ellipse and Bmodel to create the new tasks “Isofit,” and “Cmodel.” The new tools are demonstrated here with application to five galaxies, chosen to be representative case-studies for several areas where this technique makes it possible to gain new scientific insight. Specifically: properly quantifying boxy/disky isophotes via the fourth harmonic order in edge-on galaxies, quantifying X-shaped/peanut bulges, higher-order Fourier moments for modeling bars in disks, and complex isophote shapes. Higher order (n > 4) harmonics now become meaningful and may correlate with structural properties, as boxyness/diskyness is known to do. This work also illustrates how the accurate construction, and subtraction, of a model from a galaxy image facilitates the identification and recovery of over-lapping sources such as globular clusters and the optical counterparts of X-ray sources.

  3. Highly Accurate Structure-Based Prediction of HIV-1 Coreceptor Usage Suggests Intermolecular Interactions Driving Tropism

    PubMed Central

    Kieslich, Chris A.; Tamamis, Phanourios; Guzman, Yannis A.; Onel, Melis; Floudas, Christodoulos A.

    2016-01-01

    HIV-1 entry into host cells is mediated by interactions between the V3-loop of viral glycoprotein gp120 and chemokine receptor CCR5 or CXCR4, collectively known as HIV-1 coreceptors. Accurate genotypic prediction of coreceptor usage is of significant clinical interest and determination of the factors driving tropism has been the focus of extensive study. We have developed a method based on nonlinear support vector machines to elucidate the interacting residue pairs driving coreceptor usage and provide highly accurate coreceptor usage predictions. Our models utilize centroid-centroid interaction energies from computationally derived structures of the V3-loop:coreceptor complexes as primary features, while additional features based on established rules regarding V3-loop sequences are also investigated. We tested our method on 2455 V3-loop sequences of various lengths and subtypes, and produce a median area under the receiver operator curve of 0.977 based on 500 runs of 10-fold cross validation. Our study is the first to elucidate a small set of specific interacting residue pairs between the V3-loop and coreceptors capable of predicting coreceptor usage with high accuracy across major HIV-1 subtypes. The developed method has been implemented as a web tool named CRUSH, CoReceptor USage prediction for HIV-1, which is available at http://ares.tamu.edu/CRUSH/. PMID:26859389

  4. Accurate and rapid optical characterization of an anisotropic guided structure based on a neural method.

    PubMed

    Robert, Stéphane; Battie, Yann; Jamon, Damien; Royer, Francois

    2007-04-10

    Optimal performances of integrated optical devices are obtained by the use of an accurate and reliable characterization method. The parameters of interest, i.e., optical indices and thickness of the waveguide structure, are calculated from effective indices by means of an inversion procedure. We demonstrate how an artificial neural network can achieve such a process. The artificial neural network used is a multilayer perceptron. The first result concerns a simulated anisotropic waveguide. The accuracy in the determination of optical indices and waveguide thickness is 5 x 10(-5) and 4 nm, respectively. Then an experimental application on a silica-titania thin film is performed. In addition, effective indices are measured by m-lines spectroscopy. Finally, a comparison with a classical optimization algorithm demonstrates the robustness of the neural method. PMID:17384718

  5. Accurately decoding visual information from fMRI data obtained in a realistic virtual environment

    PubMed Central

    Floren, Andrew; Naylor, Bruce; Miikkulainen, Risto; Ress, David

    2015-01-01

    Three-dimensional interactive virtual environments (VEs) are a powerful tool for brain-imaging based cognitive neuroscience that are presently under-utilized. This paper presents machine-learning based methods for identifying brain states induced by realistic VEs with improved accuracy as well as the capability for mapping their spatial topography on the neocortex. VEs provide the ability to study the brain under conditions closer to the environment in which humans evolved, and thus to probe deeper into the complexities of human cognition. As a test case, we designed a stimulus to reflect a military combat situation in the Middle East, motivated by the potential of using real-time functional magnetic resonance imaging (fMRI) in the treatment of post-traumatic stress disorder. Each subject experienced moving through the virtual town where they encountered 1–6 animated combatants at different locations, while fMRI data was collected. To analyze the data from what is, compared to most studies, more complex and less controlled stimuli, we employed statistical machine learning in the form of Multi-Voxel Pattern Analysis (MVPA) with special attention given to artificial Neural Networks (NN). Extensions to NN that exploit the block structure of the stimulus were developed to improve the accuracy of the classification, achieving performances from 58 to 93% (chance was 16.7%) with six subjects. This demonstrates that MVPA can decode a complex cognitive state, viewing a number of characters, in a dynamic virtual environment. To better understand the source of this information in the brain, a novel form of sensitivity analysis was developed to use NN to quantify the degree to which each voxel contributed to classification. Compared with maps produced by general linear models and the searchlight approach, these sensitivity maps revealed a more diverse pattern of information relevant to the classification of cognitive state. PMID:26106315

  6. Discrete state model and accurate estimation of loop entropy of RNA secondary structures.

    PubMed

    Zhang, Jian; Lin, Ming; Chen, Rong; Wang, Wei; Liang, Jie

    2008-03-28

    Conformational entropy makes important contribution to the stability and folding of RNA molecule, but it is challenging to either measure or compute conformational entropy associated with long loops. We develop optimized discrete k-state models of RNA backbone based on known RNA structures for computing entropy of loops, which are modeled as self-avoiding walks. To estimate entropy of hairpin, bulge, internal loop, and multibranch loop of long length (up to 50), we develop an efficient sampling method based on the sequential Monte Carlo principle. Our method considers excluded volume effect. It is general and can be applied to calculating entropy of loops with longer length and arbitrary complexity. For loops of short length, our results are in good agreement with a recent theoretical model and experimental measurement. For long loops, our estimated entropy of hairpin loops is in excellent agreement with the Jacobson-Stockmayer extrapolation model. However, for bulge loops and more complex secondary structures such as internal and multibranch loops, we find that the Jacobson-Stockmayer extrapolation model has large errors. Based on estimated entropy, we have developed empirical formulae for accurate calculation of entropy of long loops in different secondary structures. Our study on the effect of asymmetric size of loops suggest that loop entropy of internal loops is largely determined by the total loop length, and is only marginally affected by the asymmetric size of the two loops. Our finding suggests that the significant asymmetric effects of loop length in internal loops measured by experiments are likely to be partially enthalpic. Our method can be applied to develop improved energy parameters important for studying RNA stability and folding, and for predicting RNA secondary and tertiary structures. The discrete model and the program used to calculate loop entropy can be downloaded at http://gila.bioengr.uic.edu/resources/RNA.html. PMID:18376982

  7. Can structured data fields accurately measure quality of care? The example of falls.

    PubMed

    Ganz, David A; Almeida, Shone; Roth, Carol P; Reuben, David B; Wenger, Neil S

    2012-01-01

    By automating collection of data elements, electronic health records may simplify the process of measuring the quality of medical care. Using data from a quality improvement initiative in primary care medical groups, we sought to determine whether the quality of care for falls and fear of falling in outpatients aged 75 and older could be accurately measured solely from codable (non-free-text) data in a structured visit note. A traditional medical record review by trained abstractors served as the criterion standard. Among 215 patient records reviewed, we found a structured visit note in 54% of charts within 3 mo of the date patients had been identified as having falls or fear of falling. The reliability of an algorithm based on codable data was at least good (kappa of at least 0.61) compared with full medical record review for three care processes recommended for patients with two falls or one fall with injury in the past year: orthostatic vital signs, vision test/eye examination, and home safety evaluation. However, the automated algorithm routinely underestimated quality of care. Performance standards based on automated measurement of quality of care from electronic health records need to account for documentation occurring in nonstructured form. PMID:23408222

  8. Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials.

    PubMed

    Boereboom, Jelle M; Potestio, Raffaello; Donadio, Davide; Bulo, Rosa E

    2016-08-01

    Adaptive quantum mechanical (QM)/molecular mechanical (MM) methods enable efficient molecular simulations of chemistry in solution. Reactive subregions are modeled with an accurate QM potential energy expression while the rest of the system is described in a more approximate manner (MM). As solvent molecules diffuse in and out of the reactive region, they are gradually included into (and excluded from) the QM expression. It would be desirable to model such a system with a single adaptive Hamiltonian, but thus far this has resulted in distorted structures at the boundary between the two regions. Solving this long outstanding problem will allow microcanonical adaptive QM/MM simulations that can be used to obtain vibrational spectra and dynamical properties. The difficulty lies in the complex QM potential energy expression, with a many-body expansion that contains higher order terms. Here, we outline a Hamiltonian adaptive multiscale scheme within the framework of many-body potentials. The adaptive expressions are entirely general, and complementary to all standard (nonadaptive) QM/MM embedding schemes available. We demonstrate the merit of our approach on a molecular system defined by two different MM potentials (MM/MM'). For the long-range interactions a numerical scheme is used (particle mesh Ewald), which yields energy expressions that are many-body in nature. Our Hamiltonian approach is the first to provide both energy conservation and the correct solvent structure everywhere in this system. PMID:27332140

  9. Informational laws of genome structures

    PubMed Central

    Bonnici, Vincenzo; Manca, Vincenzo

    2016-01-01

    In recent years, the analysis of genomes by means of strings of length k occurring in the genomes, called k-mers, has provided important insights into the basic mechanisms and design principles of genome structures. In the present study, we focus on the proper choice of the value of k for applying information theoretic concepts that express intrinsic aspects of genomes. The value k = lg2(n), where n is the genome length, is determined to be the best choice in the definition of some genomic informational indexes that are studied and computed for seventy genomes. These indexes, which are based on information entropies and on suitable comparisons with random genomes, suggest five informational laws, to which all of the considered genomes obey. Moreover, an informational genome complexity measure is proposed, which is a generalized logistic map that balances entropic and anti-entropic components of genomes and is related to their evolutionary dynamics. Finally, applications to computational synthetic biology are briefly outlined. PMID:27354155

  10. Informational laws of genome structures.

    PubMed

    Bonnici, Vincenzo; Manca, Vincenzo

    2016-01-01

    In recent years, the analysis of genomes by means of strings of length k occurring in the genomes, called k-mers, has provided important insights into the basic mechanisms and design principles of genome structures. In the present study, we focus on the proper choice of the value of k for applying information theoretic concepts that express intrinsic aspects of genomes. The value k = lg2(n), where n is the genome length, is determined to be the best choice in the definition of some genomic informational indexes that are studied and computed for seventy genomes. These indexes, which are based on information entropies and on suitable comparisons with random genomes, suggest five informational laws, to which all of the considered genomes obey. Moreover, an informational genome complexity measure is proposed, which is a generalized logistic map that balances entropic and anti-entropic components of genomes and is related to their evolutionary dynamics. Finally, applications to computational synthetic biology are briefly outlined. PMID:27354155

  11. Informational laws of genome structures

    NASA Astrophysics Data System (ADS)

    Bonnici, Vincenzo; Manca, Vincenzo

    2016-06-01

    In recent years, the analysis of genomes by means of strings of length k occurring in the genomes, called k-mers, has provided important insights into the basic mechanisms and design principles of genome structures. In the present study, we focus on the proper choice of the value of k for applying information theoretic concepts that express intrinsic aspects of genomes. The value k = lg2(n), where n is the genome length, is determined to be the best choice in the definition of some genomic informational indexes that are studied and computed for seventy genomes. These indexes, which are based on information entropies and on suitable comparisons with random genomes, suggest five informational laws, to which all of the considered genomes obey. Moreover, an informational genome complexity measure is proposed, which is a generalized logistic map that balances entropic and anti-entropic components of genomes and is related to their evolutionary dynamics. Finally, applications to computational synthetic biology are briefly outlined.

  12. Can Raters with Reduced Job Descriptive Information Provide Accurate Position Analysis Questionnaire (PAQ) Ratings?

    ERIC Educational Resources Information Center

    Friedman, Lee; Harvey, Robert J.

    1986-01-01

    Job-naive raters provided with job descriptive information made Position Analysis Questionnaire (PAQ) ratings which were validated against ratings of job analysts who were also job content experts. None of the reduced job descriptive information conditions enabled job-naive raters to obtain either acceptable levels of convergent validity with…

  13. Accurate prediction of lattice energies and structures of molecular crystals with molecular quantum chemistry methods.

    PubMed

    Fang, Tao; Li, Wei; Gu, Fangwei; Li, Shuhua

    2015-01-13

    We extend the generalized energy-based fragmentation (GEBF) approach to molecular crystals under periodic boundary conditions (PBC), and we demonstrate the performance of the method for a variety of molecular crystals. With this approach, the lattice energy of a molecular crystal can be obtained from the energies of a series of embedded subsystems, which can be computed with existing advanced molecular quantum chemistry methods. The use of the field compensation method allows the method to take long-range electrostatic interaction of the infinite crystal environment into account and make the method almost translationally invariant. The computational cost of the present method scales linearly with the number of molecules in the unit cell. Illustrative applications demonstrate that the PBC-GEBF method with explicitly correlated quantum chemistry methods is capable of providing accurate descriptions on the lattice energies and structures for various types of molecular crystals. In addition, this approach can be employed to quantify the contributions of various intermolecular interactions to the theoretical lattice energy. Such qualitative understanding is very useful for rational design of molecular crystals. PMID:26574207

  14. Coding exon-structure aware realigner (CESAR) utilizes genome alignments for accurate comparative gene annotation

    PubMed Central

    Sharma, Virag; Elghafari, Anas; Hiller, Michael

    2016-01-01

    Identifying coding genes is an essential step in genome annotation. Here, we utilize existing whole genome alignments to detect conserved coding exons and then map gene annotations from one genome to many aligned genomes. We show that genome alignments contain thousands of spurious frameshifts and splice site mutations in exons that are truly conserved. To overcome these limitations, we have developed CESAR (Coding Exon-Structure Aware Realigner) that realigns coding exons, while considering reading frame and splice sites of each exon. CESAR effectively avoids spurious frameshifts in conserved genes and detects 91% of shifted splice sites. This results in the identification of thousands of additional conserved exons and 99% of the exons that lack inactivating mutations match real exons. Finally, to demonstrate the potential of using CESAR for comparative gene annotation, we applied it to 188 788 exons of 19 865 human genes to annotate human genes in 99 other vertebrates. These comparative gene annotations are available as a resource (http://bds.mpi-cbg.de/hillerlab/CESAR/). CESAR (https://github.com/hillerlab/CESAR/) can readily be applied to other alignments to accurately annotate coding genes in many other vertebrate and invertebrate genomes. PMID:27016733

  15. Straightforward and accurate technique for post-coupler stabilization in drift tube linac structures

    NASA Astrophysics Data System (ADS)

    Khalvati, Mohammad Reza; Ramberger, Suitbert

    2016-04-01

    The axial electric field of Alvarez drift tube linacs (DTLs) is known to be susceptible to variations due to static and dynamic effects like manufacturing tolerances and beam loading. Post-couplers are used to stabilize the accelerating fields of DTLs against tuning errors. Tilt sensitivity and its slope have been introduced as measures for the stability right from the invention of post-couplers but since then the actual stabilization has mostly been done by tedious iteration. In the present article, the local tilt-sensitivity slope TSn' is established as the principal measure for stabilization instead of tilt sensitivity or some visual slope, and its significance is developed on the basis of an equivalent-circuit diagram of the DTL. Experimental and 3D simulation results are used to analyze its behavior and to define a technique for stabilization that allows finding the best post-coupler settings with just four tilt-sensitivity measurements. CERN's Linac4 DTL Tank 2 and Tank 3 have been stabilized successfully using this technique. The final tilt-sensitivity error has been reduced from ±100 %/MHz down to ±3 %/MHz for Tank 2 and down to ±1 %/MHz for Tank 3. Finally, an accurate procedure for tuning the structure using slug tuners is discussed.

  16. Coding exon-structure aware realigner (CESAR) utilizes genome alignments for accurate comparative gene annotation.

    PubMed

    Sharma, Virag; Elghafari, Anas; Hiller, Michael

    2016-06-20

    Identifying coding genes is an essential step in genome annotation. Here, we utilize existing whole genome alignments to detect conserved coding exons and then map gene annotations from one genome to many aligned genomes. We show that genome alignments contain thousands of spurious frameshifts and splice site mutations in exons that are truly conserved. To overcome these limitations, we have developed CESAR (Coding Exon-Structure Aware Realigner) that realigns coding exons, while considering reading frame and splice sites of each exon. CESAR effectively avoids spurious frameshifts in conserved genes and detects 91% of shifted splice sites. This results in the identification of thousands of additional conserved exons and 99% of the exons that lack inactivating mutations match real exons. Finally, to demonstrate the potential of using CESAR for comparative gene annotation, we applied it to 188 788 exons of 19 865 human genes to annotate human genes in 99 other vertebrates. These comparative gene annotations are available as a resource (http://bds.mpi-cbg.de/hillerlab/CESAR/). CESAR (https://github.com/hillerlab/CESAR/) can readily be applied to other alignments to accurately annotate coding genes in many other vertebrate and invertebrate genomes. PMID:27016733

  17. Multiobjective optimization in quantitative structure-activity relationships: deriving accurate and interpretable QSARs.

    PubMed

    Nicolotti, Orazio; Gillet, Valerie J; Fleming, Peter J; Green, Darren V S

    2002-11-01

    Deriving quantitative structure-activity relationship (QSAR) models that are accurate, reliable, and easily interpretable is a difficult task. In this study, two new methods have been developed that aim to find useful QSAR models that represent an appropriate balance between model accuracy and complexity. Both methods are based on genetic programming (GP). The first method, referred to as genetic QSAR (or GPQSAR), uses a penalty function to control model complexity. GPQSAR is designed to derive a single linear model that represents an appropriate balance between the variance and the number of descriptors selected for the model. The second method, referred to as multiobjective genetic QSAR (MoQSAR), is based on multiobjective GP and represents a new way of thinking of QSAR. Specifically, QSAR is considered as a multiobjective optimization problem that comprises a number of competitive objectives. Typical objectives include model fitting, the total number of terms, and the occurrence of nonlinear terms. MoQSAR results in a family of equivalent QSAR models where each QSAR represents a different tradeoff in the objectives. A practical consideration often overlooked in QSAR studies is the need for the model to promote an understanding of the biochemical response under investigation. To accomplish this, chemically intuitive descriptors are needed but do not always give rise to statistically robust models. This problem is addressed by the addition of a further objective, called chemical desirability, that aims to reward models that consist of descriptors that are easily interpretable by chemists. GPQSAR and MoQSAR have been tested on various data sets including the Selwood data set and two different solubility data sets. The study demonstrates that the MoQSAR method is able to find models that are at least as good as models derived using standard statistical approaches and also yields models that allow a medicinal chemist to trade statistical robustness for chemical

  18. Computerized management information systems and organizational structures

    NASA Technical Reports Server (NTRS)

    Zannetos, Z. S.; Sertel, M. R.

    1970-01-01

    The computerized management of information systems and organizational structures is discussed. The subjects presented are: (1) critical factors favoring centralization and decentralization of organizations, (2) classification of organizations by relative structure, (3) attempts to measure change in organization structure, and (4) impact of information technology developments on organizational structure changes.

  19. The Informational Text Structure Survey (ITS[superscript 2]): An Exploration of Primary Grade Teachers' Sensitivity to Text Structure in Young Children's Informational Texts

    ERIC Educational Resources Information Center

    Reutzel, D. Ray; Jones, Cindy D.; Clark, Sarah K.; Kumar, Tamara

    2016-01-01

    There has been no research reported about if or how well primary grade teachers can identify information text structures in children's authentic informational texts. The ability to do so accurately and reliably is a prerequisite for teachers to be able to teach students how to recognize and use text structures to assist them in comprehending…

  20. Dielectric-dependent Density Functionals for Accurate Electronic Structure Calculations of Molecules and Solids

    NASA Astrophysics Data System (ADS)

    Skone, Jonathan; Govoni, Marco; Galli, Giulia

    Dielectric-dependent hybrid [DDH] functionals have recently been shown to yield highly accurate energy gaps and dielectric constants for a wide variety of solids, at a computational cost considerably less than standard GW calculations. The fraction of exact exchange included in the definition of DDH functionals depends (self-consistently) on the dielectric constant of the material. In the present talk we introduce a range-separated (RS) version of DDH functionals where short and long-range components are matched using material dependent, non-empirical parameters. Comparing with state of the art GW calculations and experiment, we show that such RS hybrids yield accurate electronic properties of both molecules and solids, including energy gaps, photoelectron spectra and absolute ionization potentials. This work was supported by NSF-CCI Grant Number NSF-CHE-0802907 and DOE-BES.

  1. Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals.

    PubMed

    Asmadi, Aldi; Neumann, Marcus A; Kendrick, John; Girard, Pascale; Perrin, Marc-Antoine; Leusen, Frank J J

    2009-12-24

    In the 2007 blind test of crystal structure prediction hosted by the Cambridge Crystallographic Data Centre (CCDC), a hybrid DFT/MM method correctly ranked each of the four experimental structures as having the lowest lattice energy of all the crystal structures predicted for each molecule. The work presented here further validates this hybrid method by optimizing the crystal structures (experimental and submitted) of the first three CCDC blind tests held in 1999, 2001, and 2004. Except for the crystal structures of compound IX, all structures were reminimized and ranked according to their lattice energies. The hybrid method computes the lattice energy of a crystal structure as the sum of the DFT total energy and a van der Waals (dispersion) energy correction. Considering all four blind tests, the crystal structure with the lowest lattice energy corresponds to the experimentally observed structure for 12 out of 14 molecules. Moreover, good geometrical agreement is observed between the structures determined by the hybrid method and those measured experimentally. In comparison with the correct submissions made by the blind test participants, all hybrid optimized crystal structures (apart from compound II) have the smallest calculated root mean squared deviations from the experimentally observed structures. It is predicted that a new polymorph of compound V exists under pressure. PMID:19950907

  2. Seeking: Accurate Measurement Techniques for Deep-Bone Density and Structure

    NASA Technical Reports Server (NTRS)

    Sibonga, Jean

    2009-01-01

    We are seeking a clinically-useful technology with enough sensitivity to assess the microstructure of "spongy" bone that is found in the marrow cavities of whole bones. However, this technology must be for skeletal sites surrounded by layers of soft tissues, such as the spine and the hip. Soft tissue interferes with conventional imaging and using a more accessible area -- for example, the wrist or the ankle of limbs-- as a proxy for the less accessible skeletal regions, will not be accurate. A non-radioactive technology is strongly preferred.

  3. Using Dielectric Properties to Design Nonempirical Hybrid Functionals for Accurate Electronic Structure

    NASA Astrophysics Data System (ADS)

    Skone, Jonathan; Govoni, Marco; Galli, Giulia

    2015-03-01

    Building upon a recently proposed self-consistent hybrid (sc-hybrid) functional, where the optimal dielectric screening is included self-consistently, we propose an improved form by incorporating range-separation of the exchange part. We discuss the choice of the non-empirical parameters defining range separation, and we present results for condensed media including semiconductors, amorphous insulators, and molecular crystals. We find that the range-separated sc-hybrid functional further improves upon the electronic gaps obtained with full-range sc-hybrids, thus providing an accurate functional for high throughput band gap engineering. This work was supported by NSF-CCI Grant Number NSF-CHE-0802907 and ARL Grant Number W911NF-12-2-0023.

  4. LOCUSTRA: accurate prediction of local protein structure using a two-layer support vector machine approach.

    PubMed

    Zimmermann, Olav; Hansmann, Ulrich H E

    2008-09-01

    Constraint generation for 3d structure prediction and structure-based database searches benefit from fine-grained prediction of local structure. In this work, we present LOCUSTRA, a novel scheme for the multiclass prediction of local structure that uses two layers of support vector machines (SVM). Using a 16-letter structural alphabet from de Brevern et al. (Proteins: Struct., Funct., Bioinf. 2000, 41, 271-287), we assess its prediction ability for an independent test set of 222 proteins and compare our method to three-class secondary structure prediction and direct prediction of dihedral angles. The prediction accuracy is Q16=61.0% for the 16 classes of the structural alphabet and Q3=79.2% for a simple mapping to the three secondary classes helix, sheet, and coil. We achieve a mean phi(psi) error of 24.74 degrees (38.35 degrees) and a median RMSDA (root-mean-square deviation of the (dihedral) angles) per protein chain of 52.1 degrees. These results compare favorably with related approaches. The LOCUSTRA web server is freely available to researchers at http://www.fz-juelich.de/nic/cbb/service/service.php. PMID:18763837

  5. Fast and accurate analysis of large-scale composite structures with the parallel multilevel fast multipole algorithm.

    PubMed

    Ergül, Özgür; Gürel, Levent

    2013-03-01

    Accurate electromagnetic modeling of complicated optical structures poses several challenges. Optical metamaterial and plasmonic structures are composed of multiple coexisting dielectric and/or conducting parts. Such composite structures may possess diverse values of conductivities and dielectric constants, including negative permittivity and permeability. Further challenges are the large sizes of the structures with respect to wavelength and the complexities of the geometries. In order to overcome these challenges and to achieve rigorous and efficient electromagnetic modeling of three-dimensional optical composite structures, we have developed a parallel implementation of the multilevel fast multipole algorithm (MLFMA). Precise formulation of composite structures is achieved with the so-called "electric and magnetic current combined-field integral equation." Surface integral equations are carefully discretized with piecewise linear basis functions, and the ensuing dense matrix equations are solved iteratively with parallel MLFMA. The hierarchical strategy is used for the efficient parallelization of MLFMA on distributed-memory architectures. In this paper, fast and accurate solutions of large-scale canonical and complicated real-life problems, such as optical metamaterials, discretized with tens of millions of unknowns are presented in order to demonstrate the capabilities of the proposed electromagnetic solver. PMID:23456127

  6. Accurate structural and spectroscopic characterization of prebiotic molecules: The neutral and cationic acetyl cyanide and their related species.

    PubMed

    Bellili, A; Linguerri, R; Hochlaf, M; Puzzarini, C

    2015-11-14

    In an effort to provide an accurate structural and spectroscopic characterization of acetyl cyanide, its two enolic isomers and the corresponding cationic species, state-of-the-art computational methods, and approaches have been employed. The coupled-cluster theory including single and double excitations together with a perturbative treatment of triples has been used as starting point in composite schemes accounting for extrapolation to the complete basis-set limit as well as core-valence correlation effects to determine highly accurate molecular structures, fundamental vibrational frequencies, and rotational parameters. The available experimental data for acetyl cyanide allowed us to assess the reliability of our computations: structural, energetic, and spectroscopic properties have been obtained with an overall accuracy of about, or better than, 0.001 Å, 2 kcal/mol, 1-10 MHz, and 11 cm(-1) for bond distances, adiabatic ionization potentials, rotational constants, and fundamental vibrational frequencies, respectively. We are therefore confident that the highly accurate spectroscopic data provided herein can be useful for guiding future experimental investigations and/or astronomical observations. PMID:26567669

  7. Information Structure, Grammar and Strategy in Discourse

    ERIC Educational Resources Information Center

    Stevens, Jon

    2013-01-01

    This dissertation examines two information-structural phenomena, Givenness and Focus, from the perspective of both syntax and pragmatics. Evidence from English, German and other languages suggests a "split" analysis of information structure--the notions of Focus and Givenness, often thought to be closely related, exist independently at…

  8. Fine structure in proton radioactivity: An accurate tool to ascertain the breaking of axial symmetry in {sup 145}Tm

    SciTech Connect

    Arumugam, P.; Ferreira, L. S.; Maglione, E.

    2008-10-15

    With a proper formalism for proton emission from triaxially deformed nuclei, we perform exact calculations of decay widths for the decays to ground and first excited 2{sup +} states in the daughter nucleus. Our results for rotational spectrum, decay width and fine structure in the case of the nucleus {sup 145}Tm lead for the first time to an accurate identification of triaxial deformation using proton emission. This work also puts in evidence the advantage of proton emission over the conventional probes to study nuclear structure at the proton drip-line.

  9. Discretely disordered photonic bandgap structures: a more accurate invariant measure calculation

    NASA Astrophysics Data System (ADS)

    Kissel, Glen J.

    2009-02-01

    In the one-dimensional optical analog to Anderson localization, a periodically layered medium has one or more parameters randomly disordered. Such a randomized system can be modeled by an infinite product of 2x2 random transfer matrices with the upper Lyapunov exponent of the matrix product identified as the localization factor (inverse localization length) for the model. The theorem of Furstenberg allows us, at least theoretically, to calculate this upper Lyapunov exponent. In Furstenberg's formula we not only integrate with respect to the probability measure of the random matrices, but also with respect to the invariant probability measure of the direction of the vector propagated by the random matrices. This invariant measure is difficult to find analytically, and, as a result, the most successful approach is to determine the invariant measure numerically. A Monte Carlo simulation which uses accumulated bin counts to track the direction of the propagated vector through a long chain of random matrices does a good job of estimating the invariant probability measure, but with a level of uncertainty. A potentially more accurate numerical technique by Froyland and Aihara obtains the invariant measure as a left eigenvector of a large sparse matrix containing probability values determined by the action of the random matrices on input vectors. We first apply these two techniques to a random Fibonacci sequence whose Lyapunov exponent was determined by Viswanath. We then demonstrate these techniques on a quarter-wave stack model with binary discrete disorder in layer thickness, and compare results to the continuously disordered counterpart.

  10. Accurate Fabrication of Hydroxyapatite Bone Models with Porous Scaffold Structures by Using Stereolithography

    NASA Astrophysics Data System (ADS)

    Maeda, Chiaki; Tasaki, Satoko; Kirihara, Soshu

    2011-05-01

    Computer graphic models of bioscaffolds with four-coordinate lattice structures of solid rods in artificial bones were designed by using a computer aided design. The scaffold models composed of acryl resin with hydroxyapatite particles at 45vol. % were fabricated by using stereolithography of a computer aided manufacturing. After dewaxing and sintering heat treatment processes, the ceramics scaffold models with four-coordinate lattices and fine hydroxyapatite microstructures were obtained successfully. By using a computer aided analysis, it was found that bio-fluids could flow extensively inside the sintered scaffolds. This result shows that the lattice structures will realize appropriate bio-fluid circulations and promote regenerations of new bones.

  11. Accurate Structure and Dynamics of the Metal-Site of Paramagnetic Metalloproteins from NMR Parameters Using Natural Bond Orbitals

    PubMed Central

    2012-01-01

    A natural bond orbital (NBO) analysis of unpaired electron spin density in metalloproteins is presented, which allows a fast and robust calculation of paramagnetic NMR parameters. Approximately 90% of the unpaired electron spin density occupies metal–ligand NBOs, allowing the majority of the density to be modeled by only a few NBOs that reflect the chemical bonding environment. We show that the paramagnetic relaxation rate of protons can be calculated accurately using only the metal–ligand NBOs and that these rates are in good agreement with corresponding rates measured experimentally. This holds, in particular, for protons of ligand residues where the point-dipole approximation breaks down. To describe the paramagnetic relaxation of heavy nuclei, also the electron spin density in the local orbitals must be taken into account. Geometric distance restraints for 15N can be derived from the paramagnetic relaxation enhancement and the Fermi contact shift when local NBOs are included in the analysis. Thus, the NBO approach allows us to include experimental paramagnetic NMR parameters of 15N nuclei as restraints in a structure optimization protocol. We performed a molecular dynamics simulation and structure determination of oxidized rubredoxin using the experimentally obtained paramagnetic NMR parameters of 15N. The corresponding structures obtained are in good agreement with the crystal structure of rubredoxin. Thus, the NBO approach allows an accurate description of the geometric structure and the dynamics of metalloproteins, when NMR parameters are available of nuclei in the immediate vicinity of the metal-site. PMID:22329704

  12. Network diffusion accurately models the relationship between structural and functional brain connectivity networks

    PubMed Central

    Abdelnour, Farras; Voss, Henning U.; Raj, Ashish

    2014-01-01

    The relationship between anatomic connectivity of large-scale brain networks and their functional connectivity is of immense importance and an area of active research. Previous attempts have required complex simulations which model the dynamics of each cortical region, and explore the coupling between regions as derived by anatomic connections. While much insight is gained from these non-linear simulations, they can be computationally taxing tools for predicting functional from anatomic connectivities. Little attention has been paid to linear models. Here we show that a properly designed linear model appears to be superior to previous non-linear approaches in capturing the brain’s long-range second order correlation structure that governs the relationship between anatomic and functional connectivities. We derive a linear network of brain dynamics based on graph diffusion, whereby the diffusing quantity undergoes a random walk on a graph. We test our model using subjects who underwent diffusion MRI and resting state fMRI. The network diffusion model applied to the structural networks largely predicts the correlation structures derived from their fMRI data, to a greater extent than other approaches. The utility of the proposed approach is that it can routinely be used to infer functional correlation from anatomic connectivity. And since it is linear, anatomic connectivity can also be inferred from functional data. The success of our model confirms the linearity of ensemble average signals in the brain, and implies that their long-range correlation structure may percolate within the brain via purely mechanistic processes enacted on its structural connectivity pathways. PMID:24384152

  13. Complementary molecular information changes our perception of food web structure

    PubMed Central

    Wirta, Helena K.; Hebert, Paul D. N.; Kaartinen, Riikka; Prosser, Sean W.; Várkonyi, Gergely; Roslin, Tomas

    2014-01-01

    How networks of ecological interactions are structured has a major impact on their functioning. However, accurately resolving both the nodes of the webs and the links between them is fraught with difficulties. We ask whether the new resolution conferred by molecular information changes perceptions of network structure. To probe a network of antagonistic interactions in the High Arctic, we use two complementary sources of molecular data: parasitoid DNA sequenced from the tissues of their hosts and host DNA sequenced from the gut of adult parasitoids. The information added by molecular analysis radically changes the properties of interaction structure. Overall, three times as many interaction types were revealed by combining molecular information from parasitoids and hosts with rearing data, versus rearing data alone. At the species level, our results alter the perceived host specificity of parasitoids, the parasitoid load of host species, and the web-wide role of predators with a cryptic lifestyle. As the northernmost network of host–parasitoid interactions quantified, our data point exerts high leverage on global comparisons of food web structure. However, how we view its structure will depend on what information we use: compared with variation among networks quantified at other sites, the properties of our web vary as much or much more depending on the techniques used to reconstruct it. We thus urge ecologists to combine multiple pieces of evidence in assessing the structure of interaction webs, and suggest that current perceptions of interaction structure may be strongly affected by the methods used to construct them. PMID:24449902

  14. Information of Structures in Galaxy Distribution

    NASA Astrophysics Data System (ADS)

    Fang, Fan

    2006-06-01

    We introduce an information-theoretic measure, the Rényi information, to describe the galaxy distribution in space. We discuss properties of the information measure and demonstrate its relationship with the probability distribution function and multifractal descriptions. Using the First Look Survey galaxy samples observed by the Infrared Array Camera on board the Spitzer Space Telescope, we present measurements of the Rényi information, as well as the counts-in-cells distribution and multifractal properties of galaxies in mid-infrared wavelengths. Guided by a multiplicative cascade simulation based on a binomial model, we verify our measurements and discuss the spatial selection effects on measuring information of the spatial structures. We derive structure scan functions at scales where selection effects are small for the Spitzer samples. We discuss the results and the potential of applying the Rényi information to the measurement of other spatial structures.

  15. A new class of atomic basis functions for accurate electronic structure calculations of molecules

    NASA Astrophysics Data System (ADS)

    Laikov, Dimitri N.

    2005-11-01

    A new general approach is developed for obtaining systematic sequences of atomic single-particle basis sets for use in correlated electronic structure calculations of molecules. All the constituent functions are defined as the solutions of variational problems and are of three types: a minimal Hartree-Fock set, additional functions to represent low-lying excited configurations, and general functions for describing electron correlation. The latter are determined to minimize a functional derived from the closed-shell second-order correlation energy expression. Generally-contracted Gaussian expansions are developed to approximate these general functions in the non-relativistic case and within a scalar-relativistic approximation.

  16. The Dirac equation in electronic structure calculations: Accurate evaluation of DFT predictions for actinides

    SciTech Connect

    Wills, John M; Mattsson, Ann E

    2012-06-06

    Brooks, Johansson, and Skriver, using the LMTO-ASA method and considerable insight, were able to explain many of the ground state properties of the actinides. In the many years since this work was done, electronic structure calculations of increasing sophistication have been applied to actinide elements and compounds, attempting to quantify the applicability of DFT to actinides and actinide compounds and to try to incorporate other methodologies (i.e. DMFT) into DFT calculations. Through these calculations, the limits of both available density functionals and ad hoc methodologies are starting to become clear. However, it has also become clear that approximations used to incorporate relativity are not adequate to provide rigorous tests of the underlying equations of DFT, not to mention ad hoc additions. In this talk, we describe the result of full-potential LMTO calculations for the elemental actinides, comparing results obtained with a full Dirac basis with those obtained from scalar-relativistic bases, with and without variational spin-orbit. This comparison shows that the scalar relativistic treatment of actinides does not have sufficient accuracy to provide a rigorous test of theory and that variational spin-orbit introduces uncontrolled errors in the results of electronic structure calculations on actinide elements.

  17. Accurate structure prediction of peptide–MHC complexes for identifying highly immunogenic antigens

    SciTech Connect

    Park, Min-Sun; Park, Sung Yong; Miller, Keith R.; Collins, Edward J.; Lee, Ha Youn

    2013-11-01

    Designing an optimal HIV-1 vaccine faces the challenge of identifying antigens that induce a broad immune capacity. One factor to control the breadth of T cell responses is the surface morphology of a peptide–MHC complex. Here, we present an in silico protocol for predicting peptide–MHC structure. A robust signature of a conformational transition was identified during all-atom molecular dynamics, which results in a model with high accuracy. A large test set was used in constructing our protocol and we went another step further using a blind test with a wild-type peptide and two highly immunogenic mutants, which predicted substantial conformational changes in both mutants. The center residues at position five of the analogs were configured to be accessible to solvent, forming a prominent surface, while the residue of the wild-type peptide was to point laterally toward the side of the binding cleft. We then experimentally determined the structures of the blind test set, using high resolution of X-ray crystallography, which verified predicted conformational changes. Our observation strongly supports a positive association of the surface morphology of a peptide–MHC complex to its immunogenicity. Our study offers the prospect of enhancing immunogenicity of vaccines by identifying MHC binding immunogens.

  18. Accurate structural study of langasite-family Ca3TaGa3Si2O14 crystal

    NASA Astrophysics Data System (ADS)

    Dudka, A. P.

    2016-03-01

    An accurate X-ray diffraction study of Ca3TaGa3Si2O14 single crystal has been performed using two datasets obtained on a diffractometer equipped with a CCD area detector ( a = 8.1056(2) Å, c = 4.9800(1) Å, sp. gr. P321, Z = 1, R/ wR = 0.486/0.488%). A model structure is determined which is characterized by a high degree of reproducibility of structural parameters. Each site in Ca3TaGa3Si2O14 is occupied by atoms of only one type. Nevertheless, its structural feature is asymmetric disordering of sites of Ca, Ta, Ga, and two out of three oxygen atoms occupying special and general sites. A transition of some part of Ca atoms (~3%) from 3 e sites on the twofold symmetry axis to general 6 g sites is revealed.

  19. A FIB-nanotomography method for accurate 3D reconstruction of open nanoporous structures.

    PubMed

    Mangipudi, K R; Radisch, V; Holzer, L; Volkert, C A

    2016-04-01

    We present an automated focused ion beam nanotomography method for nanoporous microstructures with open porosity, and apply it to reconstruct nanoporous gold (np-Au) structures with ligament sizes on the order of a few tens of nanometers. This method uses serial sectioning of a well-defined wedge-shaped geometry to determine the thickness of individual slices from the changes in the sample width in successive cross-sectional images. The pore space of a selected region of the np-Au is infiltrated with ion-beam-deposited Pt composite before serial sectioning. The cross-sectional images are binarized and stacked according to the individual slice thicknesses, and then processed using standard reconstruction methods. For the image conditions and sample geometry used here, we are able to determine the thickness of individual slices with an accuracy much smaller than a pixel. The accuracy of the new method based on actual slice thickness is assessed by comparing it with (i) a reconstruction using the same cross-sectional images but assuming a constant slice thickness, and (ii) a reconstruction using traditional FIB-tomography method employing constant slice thickness. The morphology and topology of the structures are characterized using ligament and pore size distributions, interface shape distribution functions, interface normal distributions, and genus. The results suggest that the morphology and topology of the final reconstructions are significantly influenced when a constant slice thickness is assumed. The study reveals grain-to-grain variations in the morphology and topology of np-Au. PMID:26906523

  20. Bottom-up coarse-grained models that accurately describe the structure, pressure, and compressibility of molecular liquids

    SciTech Connect

    Dunn, Nicholas J. H.; Noid, W. G.

    2015-12-28

    The present work investigates the capability of bottom-up coarse-graining (CG) methods for accurately modeling both structural and thermodynamic properties of all-atom (AA) models for molecular liquids. In particular, we consider 1, 2, and 3-site CG models for heptane, as well as 1 and 3-site CG models for toluene. For each model, we employ the multiscale coarse-graining method to determine interaction potentials that optimally approximate the configuration dependence of the many-body potential of mean force (PMF). We employ a previously developed “pressure-matching” variational principle to determine a volume-dependent contribution to the potential, U{sub V}(V), that approximates the volume-dependence of the PMF. We demonstrate that the resulting CG models describe AA density fluctuations with qualitative, but not quantitative, accuracy. Accordingly, we develop a self-consistent approach for further optimizing U{sub V}, such that the CG models accurately reproduce the equilibrium density, compressibility, and average pressure of the AA models, although the CG models still significantly underestimate the atomic pressure fluctuations. Additionally, by comparing this array of models that accurately describe the structure and thermodynamic pressure of heptane and toluene at a range of different resolutions, we investigate the impact of bottom-up coarse-graining upon thermodynamic properties. In particular, we demonstrate that U{sub V} accounts for the reduced cohesion in the CG models. Finally, we observe that bottom-up coarse-graining introduces subtle correlations between the resolution, the cohesive energy density, and the “simplicity” of the model.

  1. Structural Information Retention in Visual Art Processing.

    ERIC Educational Resources Information Center

    Koroscik, Judith Smith

    The accuracy of non-art college students' longterm retention of structural information presented in Leonardo da Vinci's "Mona Lisa" was tested. Seventeen female undergraduates viewed reproductions of the painting and copies that closely resembled structural attributes of the original. Only 3 of the 17 subjects reported having viewed a reproduction…

  2. Voronoi-cell finite difference method for accurate electronic structure calculation of polyatomic molecules on unstructured grids

    SciTech Connect

    Son, Sang-Kil

    2011-03-01

    We introduce a new numerical grid-based method on unstructured grids in the three-dimensional real-space to investigate the electronic structure of polyatomic molecules. The Voronoi-cell finite difference (VFD) method realizes a discrete Laplacian operator based on Voronoi cells and their natural neighbors, featuring high adaptivity and simplicity. To resolve multicenter Coulomb singularity in all-electron calculations of polyatomic molecules, this method utilizes highly adaptive molecular grids which consist of spherical atomic grids. It provides accurate and efficient solutions for the Schroedinger equation and the Poisson equation with the all-electron Coulomb potentials regardless of the coordinate system and the molecular symmetry. For numerical examples, we assess accuracy of the VFD method for electronic structures of one-electron polyatomic systems, and apply the method to the density-functional theory for many-electron polyatomic molecules.

  3. Advanced Data Structure and Geographic Information Systems

    NASA Technical Reports Server (NTRS)

    Peuquet, D. (Principal Investigator)

    1984-01-01

    The current state of the art in specified areas of Geographic Information Systems GIS technology is examined. Study of the question of very large, efficient, heterogeneous spatial databases is required in order to explore the potential application of remotely sensed data for studying the long term habitability of the Earth. Research includes a review of spatial data structures and storage, development of operations required by GIS, and preparation of a testbed system to compare Vaster data structure with NASA's Topological Raster Structure.

  4. SnowyOwl: accurate prediction of fungal genes by using RNA-Seq and homology information to select among ab initio models

    PubMed Central

    2014-01-01

    Background Locating the protein-coding genes in novel genomes is essential to understanding and exploiting the genomic information but it is still difficult to accurately predict all the genes. The recent availability of detailed information about transcript structure from high-throughput sequencing of messenger RNA (RNA-Seq) delineates many expressed genes and promises increased accuracy in gene prediction. Computational gene predictors have been intensively developed for and tested in well-studied animal genomes. Hundreds of fungal genomes are now or will soon be sequenced. The differences of fungal genomes from animal genomes and the phylogenetic sparsity of well-studied fungi call for gene-prediction tools tailored to them. Results SnowyOwl is a new gene prediction pipeline that uses RNA-Seq data to train and provide hints for the generation of Hidden Markov Model (HMM)-based gene predictions and to evaluate the resulting models. The pipeline has been developed and streamlined by comparing its predictions to manually curated gene models in three fungal genomes and validated against the high-quality gene annotation of Neurospora crassa; SnowyOwl predicted N. crassa genes with 83% sensitivity and 65% specificity. SnowyOwl gains sensitivity by repeatedly running the HMM gene predictor Augustus with varied input parameters and selectivity by choosing the models with best homology to known proteins and best agreement with the RNA-Seq data. Conclusions SnowyOwl efficiently uses RNA-Seq data to produce accurate gene models in both well-studied and novel fungal genomes. The source code for the SnowyOwl pipeline (in Python) and a web interface (in PHP) is freely available from http://sourceforge.net/projects/snowyowl/. PMID:24980894

  5. Structural information in the inverse problem

    NASA Astrophysics Data System (ADS)

    Karaoulis, M.; Larson, T. H.; Ahmed, I.; Revil, A.; Thomason, J.

    2013-12-01

    Data integration in geophysics provides additional information to elucidate subsurface structure and reduce non-uniqueness of inverted models. There are several strategies for incorporating data integration into numerical models. A traditional approach is to use this information as a-priori knowledge, as an initial model or layer boundary specified on the mesh before the inversion. Although in some cases this approach has proven effective, the information is not directly incorporated into the inverse problem and might be lost in the final model. Another strategy is through joint inversion, where data and models are inverted simultaneous. The data integration comes from the joint operator as structural similarity or petrophysical equations. There are some limitations with this approach. In particular, structural similarity doesn't take into account different sensitivity patterns which differ for different geophysical methods, e.g. in a crosswell configuration electrical resistivity tomography is sensitive close to the borehole region while seismic waves are sensitive towards the center part. Moreover different methods have differing resolution. Therefore, a single joint operator might not be effective in all cases. In this work we demonstrate the use of image-guided inversion, where structural information is taken directly from a high resolution geophysical image (e.g. ground penetrating radar or seismic reflection) or from a geological cross-section. This structural information is introduced into the inverse problem through a weighted smoothing matrix, where it correlates and favors formations related to a specific structural feature and not just uniformly across the entire model. Both sharp and smooth features can be imaged and the recovered models can have a more realistic distribution of values. As an example of the method we use migrated seismic reflection images to extract the structural information and resistivity imaging to recover the resistivity

  6. Information structure expectations in sentence comprehension

    PubMed Central

    Carlson, Katy; Dickey, Michael Walsh; Frazier, Lyn; Clifton, Charles

    2009-01-01

    In English, new information typically appears late in the sentence, as does primary accent. Because of this tendency, perceivers might expect the final constituent or constituents of a sentence to contain informational focus. This expectation should in turn affect how they comprehend focus-sensitive constructions such as ellipsis sentences. Results from four experiments on sluicing sentences (e.g., The mobster implicated the thug, but we can’t find out who else) suggest that perceivers do prefer to place focus late in the sentence, though that preference can be mitigated by prosodic information (pitch accents, Experiment 2) or syntactic information (clefted sentences, Experiment 3) indicating that focus is located elsewhere. Furthermore, it is not necessarily the direct object, but the informationally-focused constituent that is the preferred antecedent (Experiment 4). Expectations regarding the information structure of a sentence, which are only partly cancelable by means of overt focus markers, may explain persistent biases in ellipsis resolution. PMID:18609404

  7. Extraction of accurate structure-factor amplitudes from Laue data: wavelength normalization with wiggler and undulator X-ray sources.

    PubMed

    Srajer, V; Crosson, S; Schmidt, M; Key, J; Schotte, F; Anderson, S; Perman, B; Ren, Z; Teng, T Y; Bourgeois, D; Wulff, M; Moffat, K

    2000-07-01

    Wavelength normalization is an essential part of processing of Laue X-ray diffraction data and is critically important for deriving accurate structure-factor amplitudes. The results of wavelength normalization for Laue data obtained in nanosecond time-resolved experiments at the ID09 beamline at the European Synchrotron Radiation Facility, Grenoble, France, are presented. Several wiggler and undulator insertion devices with complex spectra were used. The results show that even in the most challenging cases, such as wiggler/undulator tandems or single-line undulators, accurate wavelength normalization does not require unusually redundant Laue data and can be accomplished using typical Laue data sets. Single-line undulator spectra derived from Laue data compare well with the measured incident X-ray spectra. Successful wavelength normalization of the undulator data was also confirmed by the observed signal in nanosecond time-resolved experiments. Single-line undulators, which are attractive for time-resolved experiments due to their high peak intensity and low polychromatic background, are compared with wigglers, based on data obtained on the same crystal. PMID:16609201

  8. Information Structure: Linguistic, Cognitive, and Processing Approaches

    PubMed Central

    Arnold, Jennifer E.; Kaiser, Elsi; Kahn, Jason M.; Kim, Lucy Kyoungsook

    2013-01-01

    Language form varies as a result of the information being communicated. Some of the ways in which it varies include word order, referential form, morphological marking, and prosody. The relevant categories of information include the way a word or its referent have been used in context, for example whether a particular referent has been previously mentioned or not, and whether it plays a topical role in the current utterance or discourse. We first provide a broad review of linguistic phenomena that are sensitive to information structure. We then discuss several theoretical approaches to explaining information structure: information status as a part of the grammar; information status as a representation of the speaker’s and listener’s knowledge of common ground and/or the knowledge state of other discourse participants; and the optimal systems approach. These disparate approaches reflect the fact that there is little consensus in the field about precisely which information status categories are relevant, or how they should be represented. We consider possibilities for future work to bring these lines of work together in explicit psycholinguistic models of how people encode information status and use it for language production and comprehension. PMID:26150905

  9. A subsurface structure change associated with the eruptive activity at Sakurajima Volcano, Japan, inferred from an accurately controlled source

    NASA Astrophysics Data System (ADS)

    Maeda, Yuta; Yamaoka, Koshun; Miyamachi, Hiroki; Watanabe, Toshiki; Kunitomo, Takahiro; Ikuta, Ryoya; Yakiwara, Hiroshi; Iguchi, Masato

    2015-07-01

    Temporal variations of Green functions associated with the eruptive activity at Sakurajima Volcano, Japan, were estimated using an accurately controlled routinely operated signal system (ACROSS). We deconvolved 400 s waveforms of the ACROSS signal at nearby stations by a known source time function and stacked the results based on the time relative to individual eruptions and the eruption intervals; the quantities obtained by this procedure are Green functions corresponding to various stages of the eruptive activity. We found an energy decrease in the later phase of the Green functions in active eruptive periods. This energy decrease, localized in the 2-6 s window of the Green functions, is difficult to explain by contamination from volcanic earthquakes and tremors. The decrease could be more reasonably attributed to a subsurface structure change caused by the volcanic activity.

  10. Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane

    SciTech Connect

    Barone, Vincenzo; Biczysko, Malgorzata Bloino, Julien; Puzzarini, Cristina

    2014-07-21

    Oxirane derivatives are the most used benchmarks for chiroptical spectroscopies in view of their small size and relative rigidity. The molecular structure, vibrational harmonic and anharmonic frequencies, and infrared intensities of the ground electronic states are analyzed in this paper. Equilibrium structure and harmonic force fields have been evaluated by means of high-level quantum-chemical calculations at the coupled-cluster level including single and double excitations together with a perturbative treatment of triples (CCSD(T)). Extrapolation to the complete basis-set limit as well as core-correlation effects have also been taken into account. Anharmonic contributions have been computed at the CCSD(T)/cc-pVTZ level for trans-2,3-dideuterooxirane. These data can serve as references to evaluate the accuracy of less expensive computational approaches rooted in the density functional theory (DFT). The latter have been used within hybrid CC/DFT approaches, which have been applied to simulate fully anharmonic infrared (IR) spectra. Finally, the best theoretical estimates of the equilibrium structures and vibrational wavenumbers are compared to the most accurate experimental data and show in all cases very good agreement, i.e., within 0.001 Å, 0.1 deg, 10 cm{sup −1}, and 0.5 km mol{sup −1}, for bond lengths, angles, wavenumbers, and IR intensities, respectively.

  11. The Cognitive Dimensions of Information Structures.

    ERIC Educational Resources Information Center

    Green, T. R. G.

    1994-01-01

    Describes a set of terms (viscosity, hidden dependencies, imposes guess-ahead, abstraction level, and secondary notation) intended as a set of discussion tools for nonspecialists to converse about the structural features of a range of information artifacts. Explains the terms using spreadsheets as an example. (SR)

  12. Management Information Systems and Organizational Structure.

    ERIC Educational Resources Information Center

    Cox, Bruce B.

    1987-01-01

    Discusses the context within which office automation takes place by using the models of the Science of Creative Intelligence and Transcendental Meditation. Organizational structures are compared to the phenomenon of the "collective consciousness" and the development of automated information systems from manual methods of organizational structure…

  13. RCK: accurate and efficient inference of sequence- and structure-based protein–RNA binding models from RNAcompete data

    PubMed Central

    Orenstein, Yaron; Wang, Yuhao; Berger, Bonnie

    2016-01-01

    Motivation: Protein–RNA interactions, which play vital roles in many processes, are mediated through both RNA sequence and structure. CLIP-based methods, which measure protein–RNA binding in vivo, suffer from experimental noise and systematic biases, whereas in vitro experiments capture a clearer signal of protein RNA-binding. Among them, RNAcompete provides binding affinities of a specific protein to more than 240 000 unstructured RNA probes in one experiment. The computational challenge is to infer RNA structure- and sequence-based binding models from these data. The state-of-the-art in sequence models, Deepbind, does not model structural preferences. RNAcontext models both sequence and structure preferences, but is outperformed by GraphProt. Unfortunately, GraphProt cannot detect structural preferences from RNAcompete data due to the unstructured nature of the data, as noted by its developers, nor can it be tractably run on the full RNACompete dataset. Results: We develop RCK, an efficient, scalable algorithm that infers both sequence and structure preferences based on a new k-mer based model. Remarkably, even though RNAcompete data is designed to be unstructured, RCK can still learn structural preferences from it. RCK significantly outperforms both RNAcontext and Deepbind in in vitro binding prediction for 244 RNAcompete experiments. Moreover, RCK is also faster and uses less memory, which enables scalability. While currently on par with existing methods in in vivo binding prediction on a small scale test, we demonstrate that RCK will increasingly benefit from experimentally measured RNA structure profiles as compared to computationally predicted ones. By running RCK on the entire RNAcompete dataset, we generate and provide as a resource a set of protein–RNA structure-based models on an unprecedented scale. Availability and Implementation: Software and models are freely available at http://rck.csail.mit.edu/ Contact: bab@mit.edu Supplementary information

  14. One-photon mass-analyzed threshold ionization (MATI) spectroscopy of pyridine: Determination of accurate ionization energy and cationic structure

    SciTech Connect

    Lee, Yu Ran; Kang, Do Won; Kim, Hong Lae E-mail: hlkim@kangwon.ac.kr; Kwon, Chan Ho E-mail: hlkim@kangwon.ac.kr

    2014-11-07

    Ionization energies and cationic structures of pyridine were intensively investigated utilizing one-photon mass-analyzed threshold ionization (MATI) spectroscopy with vacuum ultraviolet radiation generated by four-wave difference frequency mixing in Kr. The present one-photon high-resolution MATI spectrum of pyridine demonstrated a much finer and richer vibrational structure than that of the previously reported two-photon MATI spectrum. From the MATI spectrum and photoionization efficiency curve, the accurate ionization energy of the ionic ground state of pyridine was confidently determined to be 73 570 ± 6 cm{sup −1} (9.1215 ± 0.0007 eV). The observed spectrum was almost completely assigned by utilizing Franck-Condon factors and vibrational frequencies calculated through adjustments of the geometrical parameters of cationic pyridine at the B3LYP/cc-pVTZ level. A unique feature unveiled through rigorous analysis was the prominent progression of the 10 vibrational mode, which corresponds to in-plane ring bending, and the combination of other totally symmetric fundamentals with the ring bending overtones, which contribute to the geometrical change upon ionization. Notably, the remaining peaks originate from the upper electronic state ({sup 2}A{sub 2}), as predicted by high-resolution photoelectron spectroscopy studies and symmetry-adapted cluster configuration interaction calculations. Based on the quantitatively good agreement between the experimental and calculated results, it was concluded that upon ionization the pyridine cation in the ground electronic state should have a planar structure of C{sub 2v} symmetry through the C-N axis.

  15. A novel predictor for protein structural class based on integrated information of the secondary structure sequence.

    PubMed

    Zhang, Lichao; Zhao, Xiqiang; Kong, Liang; Liu, Shuxia

    2014-08-01

    The structural class has become one of the most important features for characterizing the overall folding type of a protein and played important roles in many aspects of protein research. At present, it is still a challenging problem to accurately predict protein structural class for low-similarity sequences. In this study, an 18-dimensional integrated feature vector is proposed by fusing the information about content and position of the predicted secondary structure elements. The consistently high accuracies of jackknife and 10-fold cross-validation tests on different low-similarity benchmark datasets show that the proposed method is reliable and stable. Comparison of our results with other methods demonstrates that our method is an effective computational tool for protein structural class prediction, especially for low-similarity sequences. PMID:24859536

  16. The Lunar Laser Ranging Experiment: Accurate ranges have given a large improvement in the lunar orbit and new selenophysical information.

    PubMed

    Bender, P L; Currie, D G; Poultney, S K; Alley, C O; Dicke, R H; Wilkinson, D T; Eckhardt, D H; Faller, J E; Kaula, W M; Mulholland, J D; Plotkin, H H; Silverberg, E C; Williams, J G

    1973-10-19

    previously available knowledge of the distance to points on the lunar surface. Already, extremely complex structure has been observed in the lunar rotation and significant improvement has been achieved in our knowledge of lunar orbit. The selenocentric coordinates of the retroreflectors give improved reference points for use in lunar mapping, and new information on the lunar mass distribution has been obtained. Beyond the applications discussed in this article, however, the history of science shows many cases of previously unknown, phenomena discovered as a consequence of major improvements in the accuracy of measurements. It will be interesting to see whether this once again proves the case as we acquire an extended series of lunar distance observations with decimetric and then centimetric accuracy. PMID:17749298

  17. Information transfer in community structured multiplex networks

    NASA Astrophysics Data System (ADS)

    Solé Ribalta, Albert; Granell, Clara; Gómez, Sergio; Arenas, Alex

    2015-08-01

    The study of complex networks that account for different types of interactions has become a subject of interest in the last few years, specially because its representational power in the description of users interactions in diverse online social platforms (Facebook, Twitter, Instagram, etc.). The mathematical description of these interacting networks has been coined under the name of multilayer networks, where each layer accounts for a type of interaction. It has been shown that diffusive processes on top of these networks present a phenomenology that cannot be explained by the naive superposition of single layer diffusive phenomena but require the whole structure of interconnected layers. Nevertheless, the description of diffusive phenomena on multilayer networks has obviated the fact that social networks have strong mesoscopic structure represented by different communities of individuals driven by common interests, or any other social aspect. In this work, we study the transfer of information in multilayer networks with community structure. The final goal is to understand and quantify, if the existence of well-defined community structure at the level of individual layers, together with the multilayer structure of the whole network, enhances or deteriorates the diffusion of packets of information.

  18. Structural Information from Methyl Internal Rotation Spectroscopy

    NASA Astrophysics Data System (ADS)

    Spangler, Lee H.

    1997-10-01

    The fundamental quantum mechanics, group theory, and spectroscopy of methyl torsional structure accompanying electronic transitions is presented. The origin of barriers to internal rotation and the interaction of the methyl with the pi system via hyperconjugation are discussed. Because of the relationship between the methyl barrier and the pi system, measurement of the CH3 properties provides structural information about the molecule. In para'-substituted p-methyl-t-stilbenes, barriers in the S1 state show a strong dependence on the substituent, substituent conformation, and involvement of the substituent in hydrogen bonding interaction. The methyl torsional barrier reflects these changes despite the distance of the substitution site, 10 atoms away.

  19. Enhancing retinal images by extracting structural information

    NASA Astrophysics Data System (ADS)

    Molodij, G.; Ribak, E. N.; Glanc, M.; Chenegros, G.

    2014-02-01

    High-resolution imaging of the retina has significant importance for science: physics and optics, biology, and medicine. The enhancement of images with poor contrast and the detection of faint structures require objective methods for assessing perceptual image quality. Under the assumption that human visual perception is highly adapted for extracting structural information from a scene, we introduce a framework for quality assessment based on the degradation of structural information. We implemented a new processing technique on a long sequence of retinal images of subjects with normal vision. We were able to perform a precise shift-and-add at the sub-pixel level in order to resolve the structures of the size of single cells in the living human retina. Last, we quantified the restoration reliability of the distorted images using an improved quality assessment. To that purpose, we used the single image restoration method based on the ergodic principle, which has originated in solar astronomy, to deconvolve aberrations after adaptive optics compensation.

  20. Automated extraction of chemical structure information from digital raster images

    PubMed Central

    Park, Jungkap; Rosania, Gus R; Shedden, Kerby A; Nguyen, Mandee; Lyu, Naesung; Saitou, Kazuhiro

    2009-01-01

    Background To search for chemical structures in research articles, diagrams or text representing molecules need to be translated to a standard chemical file format compatible with cheminformatic search engines. Nevertheless, chemical information contained in research articles is often referenced as analog diagrams of chemical structures embedded in digital raster images. To automate analog-to-digital conversion of chemical structure diagrams in scientific research articles, several software systems have been developed. But their algorithmic performance and utility in cheminformatic research have not been investigated. Results This paper aims to provide critical reviews for these systems and also report our recent development of ChemReader – a fully automated tool for extracting chemical structure diagrams in research articles and converting them into standard, searchable chemical file formats. Basic algorithms for recognizing lines and letters representing bonds and atoms in chemical structure diagrams can be independently run in sequence from a graphical user interface-and the algorithm parameters can be readily changed-to facilitate additional development specifically tailored to a chemical database annotation scheme. Compared with existing software programs such as OSRA, Kekule, and CLiDE, our results indicate that ChemReader outperforms other software systems on several sets of sample images from diverse sources in terms of the rate of correct outputs and the accuracy on extracting molecular substructure patterns. Conclusion The availability of ChemReader as a cheminformatic tool for extracting chemical structure information from digital raster images allows research and development groups to enrich their chemical structure databases by annotating the entries with published research articles. Based on its stable performance and high accuracy, ChemReader may be sufficiently accurate for annotating the chemical database with links to scientific research

  1. Accurate modeling of spectral fine-structure in Earth radiance spectra measured with the Global Ozone Monitoring Experiment.

    PubMed

    van Deelen, Rutger; Hasekamp, Otto P; Landgraf, Jochen

    2007-01-10

    We present what we believe to be a novel approach to simulating the spectral fine structure (<1 nm) in measurements of spectrometers such as the Global Ozone Monitoring Experiment (GOME). GOME measures the Earth's radiance spectra and daily solar irradiance spectra from which a reflectivity spectrum is commonly extracted. The high-frequency structures contained in such a spectrum are, apart from atmospheric absorption, caused by Raman scattering and by a shift between the solar irradiance and the Earth's radiance spectrum. Normally, an a priori high-resolution solar spectrum is used to simulate these structures. We present an alternative method in which all the required information on the solar spectrum is retrieved from the GOME measurements. We investigate two approaches for the spectral range of 390-400 nm. First, a solar spectrum is reconstructed on a fine spectral grid from the GOME solar measurement. This approach leads to undersampling errors of up to 0.5% in the modeling of the Earth's radiance spectra. Second, a combination of the solar measurement and one of the Earth's radiance measurement is used to retrieve a solar spectrum. This approach effectively removes the undersampling error and results in residuals close to the GOME measurement noise of 0.1%. PMID:17268571

  2. Bioluminescence tomography with structural and functional a priori information

    NASA Astrophysics Data System (ADS)

    Yan, Han; Unlu, Mehmet B.; Nalcioglu, Orhan; Gulsen, Gultekin

    2010-02-01

    Multispectral bioluminescence tomography (BLT) is one of the seemingly promising approaches to recover 3D tomographic images of bioluminescence source distribution in vivo. In bioluminescence tomography, internal light source, such as luciferase is activated within a volume and multiple wavelength emission data from the internal bioluminescence sources is acquired for reconstruction. The underline non-uniqueness problem associated with non-spectrally resolved intensity-based bioluminescence tomography was demonstrated by Dehghani et al. and it also shown that using a spectrally resolved technique, an accurate solution for the source distribution can be calculated from the measured data if both functional and anatomical a priori information are at hand. Thus it is of great desire to develop an imaging system that is capable of simultaneously acquiring both the optical and structural a priori information as well as acquiring the bioluminescence data. In this paper we present our first combined optical tomography and CT system which constitutes with a cool CCD camera ( perkin elmer "cold blue"), laser launching units and Xray CT( Dxray proto-type). It is capable of acquiring non contact diffuse optical tomography (DOT) data which is used for functional a priori; X-ray CT images which yields the structure information; and BLT images. Physical phantom experiments are designed to verify the system accuracy, repeatability and resolution. These studies shows the feasibility of such imaging system and its potential.

  3. Structuring Broadcast Audio for Information Access

    NASA Astrophysics Data System (ADS)

    Gauvain, Jean-Luc; Lamel, Lori

    2003-12-01

    One rapidly expanding application area for state-of-the-art speech recognition technology is the automatic processing of broadcast audiovisual data for information access. Since much of the linguistic information is found in the audio channel, speech recognition is a key enabling technology which, when combined with information retrieval techniques, can be used for searching large audiovisual document collections. Audio indexing must take into account the specificities of audio data such as needing to deal with the continuous data stream and an imperfect word transcription. Other important considerations are dealing with language specificities and facilitating language portability. At Laboratoire d'Informatique pour la Mécanique et les Sciences de l'Ingénieur (LIMSI), broadcast news transcription systems have been developed for seven languages: English, French, German, Mandarin, Portuguese, Spanish, and Arabic. The transcription systems have been integrated into prototype demonstrators for several application areas such as audio data mining, structuring audiovisual archives, selective dissemination of information, and topic tracking for media monitoring. As examples, this paper addresses the spoken document retrieval and topic tracking tasks.

  4. An informationally structured room for robotic assistance.

    PubMed

    Tsuji, Tokuo; Mozos, Oscar Martinez; Chae, Hyunuk; Pyo, Yoonseok; Kusaka, Kazuya; Hasegawa, Tsutomu; Morooka, Ken'ichi; Kurazume, Ryo

    2015-01-01

    The application of assistive technologies for elderly people is one of the most promising and interesting scenarios for intelligent technologies in the present and near future. Moreover, the improvement of the quality of life for the elderly is one of the first priorities in modern countries and societies. In this work, we present an informationally structured room that is aimed at supporting the daily life activities of elderly people. This room integrates different sensor modalities in a natural and non-invasive way inside the environment. The information gathered by the sensors is processed and sent to a centralized management system, which makes it available to a service robot assisting the people. One important restriction of our intelligent room is reducing as much as possible any interference with daily activities. Finally, this paper presents several experiments and situations using our intelligent environment in cooperation with our service robot. PMID:25912347

  5. The role of cognitive switching in head-up displays. [to determine pilot ability to accurately extract information from either of two sources

    NASA Technical Reports Server (NTRS)

    Fischer, E.

    1979-01-01

    The pilot's ability to accurately extract information from either one or both of two superimposed sources of information was determined. Static, aerial, color 35 mm slides of external runway environments and slides of corresponding static head-up display (HUD) symbology were used as the sources. A three channel tachistoscope was utilized to show either the HUD alone, the scene alone, or the two slides superimposed. Cognitive performance of the pilots was assessed by determining the percentage of correct answers given to two HUD related questions, two scene related questions, or one HUD and one scene related question.

  6. Structural information from methyl internal rotation spectroscopy.

    PubMed

    Spangler, L H

    1997-01-01

    The fundamental quantum mechanics, group theory, and spectroscopy of methyl torsional structure accompanying electronic transitions is presented. The origin of barriers to internal rotation and the interaction of the methyl with the pi system via hyperconjugation are discussed. Because of the relationship between the methyl barrier and the pi system, measurement of the CH3 properties provides structural information about the molecule. In para'-substituted p-methyl-t-stilbenes, barriers in the S1 state show a strong dependence on the substituent, substituent conformation, and involvement of the substituent in hydrogen bonding interaction. The methyl torsional barrier reflects these changes despite the distance of the substitution site, 10 atoms away. PMID:15012450

  7. Assignment of Calibration Information to Deeper Phylogenetic Nodes is More Effective in Obtaining Precise and Accurate Divergence Time Estimates.

    PubMed

    Mello, Beatriz; Schrago, Carlos G

    2014-01-01

    Divergence time estimation has become an essential tool for understanding macroevolutionary events. Molecular dating aims to obtain reliable inferences, which, within a statistical framework, means jointly increasing the accuracy and precision of estimates. Bayesian dating methods exhibit the propriety of a linear relationship between uncertainty and estimated divergence dates. This relationship occurs even if the number of sites approaches infinity and places a limit on the maximum precision of node ages. However, how the placement of calibration information may affect the precision of divergence time estimates remains an open question. In this study, relying on simulated and empirical data, we investigated how the location of calibration within a phylogeny affects the accuracy and precision of time estimates. We found that calibration priors set at median and deep phylogenetic nodes were associated with higher precision values compared to analyses involving calibration at the shallowest node. The results were independent of the tree symmetry. An empirical mammalian dataset produced results that were consistent with those generated by the simulated sequences. Assigning time information to the deeper nodes of a tree is crucial to guarantee the accuracy and precision of divergence times. This finding highlights the importance of the appropriate choice of outgroups in molecular dating. PMID:24855333

  8. The Complex Trial Protocol (CTP): a new, countermeasure-resistant, accurate, P300-based method for detection of concealed information.

    PubMed

    Rosenfeld, J Peter; Labkovsky, Elena; Winograd, Michael; Lui, Ming A; Vandenboom, Catherine; Chedid, Erica

    2008-11-01

    A new P300-based concealed information test is described. A rare probe or frequent irrelevant stimulus appears in the same trial in which a target or nontarget later appears. One response follows the first stimulus and uses the same button press regardless of stimulus type. A later second stimulus then appears: target or nontarget. The subject presses one button for a target, another for a nontarget. A P300 to the first stimulus indicates probe recognition. One group was tested in 3 weeks for denied recognition of familiar information. Weeks 1 and 3 were guilty conditions; Week 2 was a countermeasure (CM) condition. The probe-irrelevant differences were significant in all weeks, and percent hits were >90%. Attempted CM use was detectable via elevated reaction time to the first stimulus. In a replication, results were similar. False positive rates for both studies varied from 0 to .08, yielding J. B. Grier (1971) A' values from .9 to 1.0. PMID:18823418

  9. American Academy of Orthopaedic Surgeons Disclosure Policy Fails to Accurately Inform Its Members of Potential Conflicts of Interest.

    PubMed

    Tanzer, Dylan; Smith, Karen; Tanzer, Michael

    2015-07-01

    The American Academy of Orthopaedic Surgeons (AAOS) disclosure policy is designed to ensure that members involved in education or policy development remain free of outside influence. Although mandatory for these members, it is voluntary for the rest of the AAOS membership. To determine surgeon compliance with disclosure policy, we conducted a study in which we compared surgeon-consultants' disclosures as posted on 6 major orthopedic companies' websites in 2011 with those surgeons' disclosures as listed in AAOS disclosure program records. We found that 549 AAOS members were identified by at least 1 company as having received consulting payments. Overall, 44% of AAOS members did not comply with disclosure policy, or their information was not available on the AAOS website (range, 37%-61%). This study demonstrated that AAOS's policy of mandatory disclosure for select members and voluntary disclosure for all other members is ineffective. The AAOS disclosure program and the potential consequences of noncompliance need to be reevaluated by the organization if it wants its program to succeed. PMID:26161764

  10. Nuclear structure with accurate chiral perturbation theory nucleon-nucleon potential: Application to 6Li and 10B

    SciTech Connect

    Navratil, P; Caurier, E

    2003-10-14

    The authors calculate properties of A = 6 system using the accurate charge-dependent nucleon-nucleon (NN) potential at fourth order of chiral perturbation theory. By application of the ab initio no-core shell model (NCSM) and a variational calculation in the harmonic oscillator basis with basis size up to 16 {h_bar}{Omega} they obtain the {sup 6}Li binding energy of 28.5(5) MeV and a converged excitation spectrum. Also, they calculate properties of {sup 10}B using the same NN potential in a basis space of up to 8 {h_bar}{Omega}. The results are consistent with results obtained by standard accurate NN potentials and demonstrate a deficiency of Hamiltonians consisting of only two-body terms. At this order of chiral perturbation theory three-body terms appear. It is expected that inclusion of such terms in the Hamiltonian will improve agreement with experiment.

  11. Information diffusion in structured online social networks

    NASA Astrophysics Data System (ADS)

    Li, Pei; Zhang, Yini; Qiao, Fengcai; Wang, Hui

    2015-05-01

    Nowadays, due to the word-of-mouth effect, online social networks have been considered to be efficient approaches to conduct viral marketing, which makes it of great importance to understand the diffusion dynamics in online social networks. However, most research on diffusion dynamics in epidemiology and existing social networks cannot be applied directly to characterize online social networks. In this paper, we propose models to characterize the information diffusion in structured online social networks with push-based forwarding mechanism. We introduce the term user influence to characterize the average number of times that messages are browsed which is incurred by a given type user generating a message, and study the diffusion threshold, above which the user influence of generating a message will approach infinity. We conduct simulations and provide the simulation results, which are consistent with the theoretical analysis results perfectly. These results are of use in understanding the diffusion dynamics in online social networks and also critical for advertisers in viral marketing who want to estimate the user influence before posting an advertisement.

  12. Solid-solid structural transformations in Lennard-Jones clusters: accurate simulations versus the harmonic superposition approximation.

    PubMed

    Sharapov, Vladimir A; Mandelshtam, Vladimir A

    2007-10-18

    We consider systems undergoing very-low-temperature solid-solid transitions associated with minima of similar energy but different symmetry, and separated by a high potential barrier. In such cases the well-known "broken-ergodicity" problem is often difficult to overcome, even using the most advanced Monte Carlo (MC) techniques, including the replica exchange method (REM). The methodology that we develop in this paper is suitable for the above specified cases and is numerically accurate and efficient. It is based on a new MC move implemented within the REM framework, in which trial points are generated analytically using an auxiliary harmonic superposition system that mimics well the true system at low temperatures. Due to the new move, the low-temperature random walks are able to frequently switch the relevant potential energy funnels leading to an efficient sampling. Numerically accurate results are obtained for a number of Lennard-Jones clusters, including those that have so far been treated only by the harmonic superposition approximation (HSA). The latter is believed to provide good estimates for low-temperature equilibrium properties but is manifestly uncontrollable and is difficult to validate. The present results provide a good test for the HSA and demonstrate its reliability, particularly for estimation of the solid-solid transition temperatures in most cases considered. PMID:17685597

  13. PSSP-RFE: accurate prediction of protein structural class by recursive feature extraction from PSI-BLAST profile, physical-chemical property and functional annotations.

    PubMed

    Li, Liqi; Cui, Xiang; Yu, Sanjiu; Zhang, Yuan; Luo, Zhong; Yang, Hua; Zhou, Yue; Zheng, Xiaoqi

    2014-01-01

    Protein structure prediction is critical to functional annotation of the massively accumulated biological sequences, which prompts an imperative need for the development of high-throughput technologies. As a first and key step in protein structure prediction, protein structural class prediction becomes an increasingly challenging task. Amongst most homological-based approaches, the accuracies of protein structural class prediction are sufficiently high for high similarity datasets, but still far from being satisfactory for low similarity datasets, i.e., below 40% in pairwise sequence similarity. Therefore, we present a novel method for accurate and reliable protein structural class prediction for both high and low similarity datasets. This method is based on Support Vector Machine (SVM) in conjunction with integrated features from position-specific score matrix (PSSM), PROFEAT and Gene Ontology (GO). A feature selection approach, SVM-RFE, is also used to rank the integrated feature vectors through recursively removing the feature with the lowest ranking score. The definitive top features selected by SVM-RFE are input into the SVM engines to predict the structural class of a query protein. To validate our method, jackknife tests were applied to seven widely used benchmark datasets, reaching overall accuracies between 84.61% and 99.79%, which are significantly higher than those achieved by state-of-the-art tools. These results suggest that our method could serve as an accurate and cost-effective alternative to existing methods in protein structural classification, especially for low similarity datasets. PMID:24675610

  14. Structure elucidation of degradation products of the antibiotic amoxicillin with ion trap MS(n) and accurate mass determination by ESI TOF.

    PubMed

    Nägele, Edgar; Moritz, Ralf

    2005-10-01

    Today, it is necessary to identify relevant compounds appearing in discovery and development of new drug substances in the pharmaceutical industry. For that purpose, the measurement of accurate molecular mass and empirical formula calculation is very important for structure elucidation in addition to other available analytical methods. In this work, the identification and confirmation of degradation products in a finished dosage form of the antibiotic drug amoxicillin obtained under stress conditions will be demonstrated. Structure elucidation is performed utilizing liquid chromatography (LC) ion trap MS/MS and MS3 together with accurate mass measurement of the molecular ions and of the collision induced dissociation (CID) fragments by liquid chromatography electro spray ionization time-of-flight mass spectrometry (LC/ESI-TOF). PMID:16099170

  15. PROMALS3D: multiple protein sequence alignment enhanced with evolutionary and 3-dimensional structural information

    PubMed Central

    Pei, Jimin; Grishin, Nick V.

    2015-01-01

    SUMMARY Multiple sequence alignment (MSA) is an essential tool with many applications in bioinformatics and computational biology. Accurate MSA construction for divergent proteins remains a difficult computational task. The constantly increasing protein sequences and structures in public databases could be used to improve alignment quality. PROMALS3D is a tool for protein MSA construction enhanced with additional evolutionary and structural information from database searches. PROMALS3D automatically identifies homologs from sequence and structure databases for input proteins, derives structure-based constraints from alignments of 3-dimensional structures, and combines them with sequence-based constraints of profile-profile alignments in a consistency-based framework to construct high-quality multiple sequence alignments. PROMALS3D output is a consensus alignment enriched with sequence and structural information about input proteins and their homologs. PROMALS3D web server and package are available at http://prodata.swmed.edu/PROMALS3D. PMID:24170408

  16. PROMALS3D: multiple protein sequence alignment enhanced with evolutionary and three-dimensional structural information.

    PubMed

    Pei, Jimin; Grishin, Nick V

    2014-01-01

    Multiple sequence alignment (MSA) is an essential tool with many applications in bioinformatics and computational biology. Accurate MSA construction for divergent proteins remains a difficult computational task. The constantly increasing protein sequences and structures in public databases could be used to improve alignment quality. PROMALS3D is a tool for protein MSA construction enhanced with additional evolutionary and structural information from database searches. PROMALS3D automatically identifies homologs from sequence and structure databases for input proteins, derives structure-based constraints from alignments of three-dimensional structures, and combines them with sequence-based constraints of profile-profile alignments in a consistency-based framework to construct high-quality multiple sequence alignments. PROMALS3D output is a consensus alignment enriched with sequence and structural information about input proteins and their homologs. PROMALS3D Web server and package are available at http://prodata.swmed.edu/PROMALS3D. PMID:24170408

  17. A Small Area In-Situ MEMS Test Structure to Accurately Measure Fracture Strength by Electrostatic Probing

    SciTech Connect

    Bitsie, Fernando; Jensen, Brian D.; de Boer, Maarten

    1999-07-15

    We have designed, fabricated, tested and modeled a first generation small area test structure for MEMS fracture studies by electrostatic rather than mechanical probing. Because of its small area, this device has potential applications as a lot monitor of strength or fatigue of the MEMS structural material. By matching deflection versus applied voltage data to a 3-D model of the test structure, we develop high confidence that the local stresses achieved in the gage section are greater than 1 GPa. Brittle failure of the polycrystalline silicon was observed.

  18. Temporal and Statistical Information in Causal Structure Learning

    ERIC Educational Resources Information Center

    McCormack, Teresa; Frosch, Caren; Patrick, Fiona; Lagnado, David

    2015-01-01

    Three experiments examined children's and adults' abilities to use statistical and temporal information to distinguish between common cause and causal chain structures. In Experiment 1, participants were provided with conditional probability information and/or temporal information and asked to infer the causal structure of a 3-variable mechanical…

  19. Accurate determination of the fine-structure intervals in the 3P ground states of C-13 and C-12 by far-infrared laser magnetic resonance

    NASA Technical Reports Server (NTRS)

    Cooksy, A. L.; Saykally, R. J.; Brown, J. M.; Evenson, K. M.

    1986-01-01

    Accurate values are presented for the fine-structure intervals in the 3P ground state of neutral atomic C-12 and C-13 as obtained from laser magnetic resonance spectroscopy. The rigorous analysis of C-13 hyperfine structure, the measurement of resonant fields for C-12 transitions at several additional far-infrared laser frequencies, and the increased precision of the C-12 measurements, permit significant improvement in the evaluation of these energies relative to earlier work. These results will expedite the direct and precise measurement of these transitions in interstellar sources and should assist in the determination of the interstellar C-12/C-13 abundance ratio.

  20. Argon Cluster Sputtering Source for ToF-SIMS Depth Profiling of Insulating Materials: High Sputter Rate and Accurate Interfacial Information.

    PubMed

    Wang, Zhaoying; Liu, Bingwen; Zhao, Evan W; Jin, Ke; Du, Yingge; Neeway, James J; Ryan, Joseph V; Hu, Dehong; Zhang, Kelvin H L; Hong, Mina; Le Guernic, Solenne; Thevuthasan, Suntharampilai; Wang, Fuyi; Zhu, Zihua

    2015-08-01

    The use of an argon cluster ion sputtering source has been demonstrated to perform superiorly relative to traditional oxygen and cesium ion sputtering sources for ToF-SIMS depth profiling of insulating materials. The superior performance has been attributed to effective alleviation of surface charging. A simulated nuclear waste glass (SON68) and layered hole-perovskite oxide thin films were selected as model systems because of their fundamental and practical significance. Our results show that high sputter rates and accurate interfacial information can be achieved simultaneously for argon cluster sputtering, whereas this is not the case for cesium and oxygen sputtering. Therefore, the implementation of an argon cluster sputtering source can significantly improve the analysis efficiency of insulating materials and, thus, can expand its applications to the study of glass corrosion, perovskite oxide thin film characterization, and many other systems of interest. PMID:25953490

  1. Argon Cluster Sputtering Source for ToF-SIMS Depth Profiling of Insulating Materials: High Sputter Rate and Accurate Interfacial Information

    NASA Astrophysics Data System (ADS)

    Wang, Zhaoying; Liu, Bingwen; Zhao, Evan W.; Jin, Ke; Du, Yingge; Neeway, James J.; Ryan, Joseph V.; Hu, Dehong; Zhang, Kelvin H. L.; Hong, Mina; Le Guernic, Solenne; Thevuthasan, Suntharampilai; Wang, Fuyi; Zhu, Zihua

    2015-08-01

    The use of an argon cluster ion sputtering source has been demonstrated to perform superiorly relative to traditional oxygen and cesium ion sputtering sources for ToF-SIMS depth profiling of insulating materials. The superior performance has been attributed to effective alleviation of surface charging. A simulated nuclear waste glass (SON68) and layered hole-perovskite oxide thin films were selected as model systems because of their fundamental and practical significance. Our results show that high sputter rates and accurate interfacial information can be achieved simultaneously for argon cluster sputtering, whereas this is not the case for cesium and oxygen sputtering. Therefore, the implementation of an argon cluster sputtering source can significantly improve the analysis efficiency of insulating materials and, thus, can expand its applications to the study of glass corrosion, perovskite oxide thin film characterization, and many other systems of interest.

  2. Functional connectivity and structural covariance between regions of interest can be measured more accurately using multivariate distance correlation.

    PubMed

    Geerligs, Linda; Cam-Can; Henson, Richard N

    2016-07-15

    Studies of brain-wide functional connectivity or structural covariance typically use measures like the Pearson correlation coefficient, applied to data that have been averaged across voxels within regions of interest (ROIs). However, averaging across voxels may result in biased connectivity estimates when there is inhomogeneity within those ROIs, e.g., sub-regions that exhibit different patterns of functional connectivity or structural covariance. Here, we propose a new measure based on "distance correlation"; a test of multivariate dependence of high dimensional vectors, which allows for both linear and non-linear dependencies. We used simulations to show how distance correlation out-performs Pearson correlation in the face of inhomogeneous ROIs. To evaluate this new measure on real data, we use resting-state fMRI scans and T1 structural scans from 2 sessions on each of 214 participants from the Cambridge Centre for Ageing & Neuroscience (Cam-CAN) project. Pearson correlation and distance correlation showed similar average connectivity patterns, for both functional connectivity and structural covariance. Nevertheless, distance correlation was shown to be 1) more reliable across sessions, 2) more similar across participants, and 3) more robust to different sets of ROIs. Moreover, we found that the similarity between functional connectivity and structural covariance estimates was higher for distance correlation compared to Pearson correlation. We also explored the relative effects of different preprocessing options and motion artefacts on functional connectivity. Because distance correlation is easy to implement and fast to compute, it is a promising alternative to Pearson correlations for investigating ROI-based brain-wide connectivity patterns, for functional as well as structural data. PMID:27114055

  3. CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study.

    PubMed

    Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien; Cimino, Paola; Penocchio, Emanuele; Puzzarini, Cristina

    2015-09-01

    The structures and relative stabilities as well as the rotational and vibrational spectra of the three low-energy conformers of pyruvic acid (PA) have been characterized using a state-of-the-art quantum-mechanical approach designed for flexible molecules. By making use of the available experimental rotational constants for several isotopologues of the most stable PA conformer, Tc-PA, the semiexperimental equilibrium structure has been derived. The latter provides a reference for the pure theoretical determination of the equilibrium geometries for all conformers, thus confirming for these structures an accuracy of 0.001 Å and 0.1 deg for bond lengths and angles, respectively. Highly accurate relative energies of all conformers (Tc-, Tt-, and Ct-PA) and of the transition states connecting them are provided along with the thermodynamic properties at low and high temperatures, thus leading to conformational enthalpies accurate to 1 kJ mol(-1). Concerning microwave spectroscopy, rotational constants accurate to about 20 MHz are provided for the Tt- and Ct-PA conformers, together with the computed centrifugal-distortion constants and dipole moments required to simulate their rotational spectra. For Ct-PA, vibrational frequencies in the mid-infrared region accurate to 10 cm(-1) are reported along with theoretical estimates for the transitions in the near-infrared range, and the corresponding infrared spectrum including fundamental transitions, overtones, and combination bands has been simulated. In addition to the new data described above, theoretical results for the Tc- and Tt-PA conformers are compared with all available experimental data to further confirm the accuracy of the hybrid coupled-cluster/density functional theory (CC/DFT) protocol applied in the present study. Finally, we discuss in detail the accuracy of computational models fully based on double-hybrid DFT functionals (mainly at the B2PLYP/aug-cc-pVTZ level) that avoid the use of very expensive CC

  4. Ideologically Structured Information Exchange among Environmental Groups

    ERIC Educational Resources Information Center

    Lhotka, Laura; Bailey, Conner; Dubois, Mark

    2008-01-01

    We use social network analysis to test the hypothesis that group ideology affects information exchange among environmental groups. The analysis is based on interviews with leaders of 136 environmental groups in Alabama. This paper adds to the literature on resource mobilization among social movement organizations by exploring information exchange…

  5. {ital Ab} {ital initio} investigation of the N{sub 2}{endash}HF complex: Accurate structure and energetics

    SciTech Connect

    Woon, D.E.; Dunning, T.H. Jr.; Peterson, K.A.

    1996-04-01

    Augmented correlation consistent basis sets of double (aug-cc-pVDZ), triple (aug-cc-pVTZ), and modified quadruple zeta (aug-cc-pVQZ{prime}) quality have been employed to describe the N{sub 2}{endash}HF potential energy surface at the Hartree{endash}Fock level and with single reference correlated wave functions including Mo/ller{endash}Plesset perturbation theory (MP2, MP3, MP4) and coupled cluster methods [CCSD, CCSD(T)]. The most accurate computed equilibrium binding energies {ital D}{sub {ital e}} are (with counterpoise correction) 810 cm{sup {minus}1} (MP4/aug-cc-pVQZ{prime}) and 788 cm{sup {minus}1} [CCSD(T)/aug-cc-pVQZ{prime}]. Estimated complete basis set limits of 814 cm{sup {minus}1} (MP4) and 793 cm{sup {minus}1} [CCSD(T)] indicate that the large basis set results are essentially converged. Harmonic frequencies and zero-point energies were determined through the aug-cc-pVTZ level. Combining the zero point energies computed at the aug-cc-pVTZ level with the equilibrium binding energies computed at the aug-cc-pVQZ{prime} level, we predict {ital D}{sub 0} values of 322 and 296 cm{sup {minus}1}, respectively, at the MP4 and CCSD(T) levels of theory. Using experimental anharmonic frequencies, on the other hand, the CCSD(T) value of {ital D}{sub 0} is increased to 415 cm{sup {minus}1}, in good agreement with the experimental value recently reported by Miller and co-workers, 398{plus_minus}2 cm{sup {minus}1}. {copyright} {ital 1996 American Institute of Physics.}

  6. A highly accurate protein structural class prediction approach using auto cross covariance transformation and recursive feature elimination.

    PubMed

    Li, Xiaowei; Liu, Taigang; Tao, Peiying; Wang, Chunhua; Chen, Lanming

    2015-12-01

    Structural class characterizes the overall folding type of a protein or its domain. Many methods have been proposed to improve the prediction accuracy of protein structural class in recent years, but it is still a challenge for the low-similarity sequences. In this study, we introduce a feature extraction technique based on auto cross covariance (ACC) transformation of position-specific score matrix (PSSM) to represent a protein sequence. Then support vector machine-recursive feature elimination (SVM-RFE) is adopted to select top K features according to their importance and these features are input to a support vector machine (SVM) to conduct the prediction. Performance evaluation of the proposed method is performed using the jackknife test on three low-similarity datasets, i.e., D640, 1189 and 25PDB. By means of this method, the overall accuracies of 97.2%, 96.2%, and 93.3% are achieved on these three datasets, which are higher than those of most existing methods. This suggests that the proposed method could serve as a very cost-effective tool for predicting protein structural class especially for low-similarity datasets. PMID:26460680

  7. Comparative study of exchange-correlation functionals for accurate predictions of structural and magnetic properties of multiferroic oxides

    NASA Astrophysics Data System (ADS)

    Chen, Hanghui; Millis, Andrew J.

    2016-05-01

    We systematically compare predictions of various exchange correlation functionals for the structural and magnetic properties of perovskite Sr1 -xBaxMnO3 (0 ≤x ≤1 )—a representative class of multiferroic oxides. The local spin density approximation (LSDA) and spin-dependent generalized gradient approximation with Perdew-Burke-Ernzerhof parametrization (sPBE) make substantial different predictions for ferroelectric atomic distortions, tetragonality, and ground state magnetic ordering. Neither approximation quantitatively reproduces all the measured structural and magnetic properties of perovskite Sr0.5Ba0.5MnO3 . The spin-dependent generalized gradient approximation with Perdew-Burke-Ernzerhof revised for solids parametrization (sPBEsol) and the charge-only Perdew-Burke-Ernzerhof parametrized generalized gradient approximation with Hubbard U and Hund's J extensions both provide overall better agreement with measured structural and magnetic properties of Sr0.5Ba0.5MnO3 , compared to LSDA and sPBE. Using these two methods, we find that different from previous predictions, perovskite BaMnO3 has large Mn off-center displacements and is close to a ferromagnetic-to-antiferromagnetic phase boundary, making it a promising candidate to induce effective giant magnetoelectric effects and to achieve cross-field control of polarization and magnetism.

  8. Towards accurate structural characterization of metal centres in protein crystals: the structures of Ni and Cu T{sub 6} bovine insulin derivatives

    SciTech Connect

    Frankaer, Christian Grundahl; Mossin, Susanne; Ståhl, Kenny; Harris, Pernille

    2014-01-01

    The level of structural detail around the metal sites in Ni{sup 2+} and Cu{sup 2+} T{sub 6} insulin derivatives was significantly improved by using a combination of single-crystal X-ray crystallography and X-ray absorption spectroscopy. Photoreduction and subsequent radiation damage of the Cu{sup 2+} sites in Cu insulin was followed by XANES spectroscopy. Using synchrotron radiation (SR), the crystal structures of T{sub 6} bovine insulin complexed with Ni{sup 2+} and Cu{sup 2+} were solved to 1.50 and 1.45 Å resolution, respectively. The level of detail around the metal centres in these structures was highly limited, and the coordination of water in Cu site II of the copper insulin derivative was deteriorated as a consequence of radiation damage. To provide more detail, X-ray absorption spectroscopy (XAS) was used to improve the information level about metal coordination in each derivative. The nickel derivative contains hexacoordinated Ni{sup 2+} with trigonal symmetry, whereas the copper derivative contains tetragonally distorted hexacoordinated Cu{sup 2+} as a result of the Jahn–Teller effect, with a significantly longer coordination distance for one of the three water molecules in the coordination sphere. That the copper centre is of type II was further confirmed by electron paramagnetic resonance (EPR). The coordination distances were refined from EXAFS with standard deviations within 0.01 Å. The insulin derivative containing Cu{sup 2+} is sensitive towards photoreduction when exposed to SR. During the reduction of Cu{sup 2+} to Cu{sup +}, the coordination geometry of copper changes towards lower coordination numbers. Primary damage, i.e. photoreduction, was followed directly by XANES as a function of radiation dose, while secondary damage in the form of structural changes around the Cu atoms after exposure to different radiation doses was studied by crystallography using a laboratory diffractometer. Protection against photoreduction and subsequent

  9. Development of an accurate and high-throughput methodology for structural comprehension of chlorophylls derivatives. (II) Dephytylated derivatives.

    PubMed

    Chen, Kewei; Ríos, José Julián; Roca, María; Pérez-Gálvez, Antonio

    2015-09-18

    Dephytylated chlorophylls (chlorophyllides and pheophorbides) are the starting point of the chlorophyll catabolism in green tissues, components of the chlorophyll pattern in storage/processed food vegetables, as well as the favoured structural arrangement for chlorophyll absorption. In addition, dephytylated native chlorophylls are prone to several modifications of their structure yielding pyro-, 13(2)-hydroxy- and 15(1)-hydroxy-lactone derivatives. Despite of these outstanding remarks only few of them have been analysed by MS(n). Besides new protocols for obtaining standards, we have developed a new high throughput methodology able to determine the fragmentation pathway of 16 dephytylated chlorophyll derivatives, elucidating the structures of the new product ions and new mechanisms of fragmentation. The new methodology combines, by first time, high resolution time-of-flight mass spectrometry and powerful post-processing software. Native chlorophyllides and pheophorbides mainly exhibit product ions that involve the fragmentation of D ring, as well as additional exclusive product ions. The introduction of an oxygenated function at E ring enhances the progress of fragmentation reactions through the β-keto ester group, developing also exclusive product ions for 13(2)-hydroxy derivatives and for 15(1)-hydroxy-lactone ones. Consequently, while MS(2)-based reactions of phytylated chlorophyll derivatives point to fragmentations at the phytyl and propionic chains, dephytylated chlorophyll derivatives behave different as the absence of phytyl makes β-keto ester group and E ring more prone to fragmentation. Proposals of the key reaction mechanisms underlying the origin of new product ions have been made. PMID:26277027

  10. Structured pedigree information for distributed fusion systems

    NASA Astrophysics Data System (ADS)

    Arambel, Pablo O.

    2008-04-01

    One of the most critical challenges in distributed data fusion is the avoidance of information double counting (also called "data incest" or "rumor propagation"). This occurs when a node in a network incorporates information into an estimate - e.g. the position of an object - and the estimate is injected into the network. Other nodes fuse this estimate with their own estimates, and continue to propagate estimates through the network. When the first node receives a fused estimate from the network, it does not know if it already contains its own contributions or not. Since the correlation between its own estimate and the estimate received from the network is not known, the node can not fuse the estimates in an optimal way. If it assumes that both estimates are independent from each other, it unknowingly double counts the information that has already being used to obtain the two estimates. This leads to overoptimistic error covariance matrices. If the double-counting is not kept under control, it may lead to serious performance degradation. Double counting can be avoided by propagating uniquely tagged raw measurements; however, that forces each node to process all the measurements and precludes the propagation of derived information. Another approach is to fuse the information using the Covariance Intersection (CI) equations, which maintain consistent estimates irrespective of the cross-correlation among estimates. However, CI does not exploit pedigree information of any kind. In this paper we present an approach that propagates multiple covariance matrices, one for each uncorrelated source in the network. This is a way to compress the pedigree information and avoids the need to propagate raw measurements. The approach uses a generalized version of the Split CI to fuse different estimates with appropriate weights to guarantee the consistency of the estimates.

  11. A new methodology for non-contact accurate crack width measurement through photogrammetry for automated structural safety evaluation

    NASA Astrophysics Data System (ADS)

    Jahanshahi, Mohammad R.; Masri, Sami F.

    2013-03-01

    In mechanical, aerospace and civil structures, cracks are important defects that can cause catastrophes if neglected. Visual inspection is currently the predominant method for crack assessment. This approach is tedious, labor-intensive, subjective and highly qualitative. An inexpensive alternative to current monitoring methods is to use a robotic system that could perform autonomous crack detection and quantification. To reach this goal, several image-based crack detection approaches have been developed; however, the crack thickness quantification, which is an essential element for a reliable structural condition assessment, has not been sufficiently investigated. In this paper, a new contact-less crack quantification methodology, based on computer vision and image processing concepts, is introduced and evaluated against a crack quantification approach which was previously developed by the authors. The proposed approach in this study utilizes depth perception to quantify crack thickness and, as opposed to most previous studies, needs no scale attachment to the region under inspection, which makes this approach ideal for incorporation with autonomous or semi-autonomous mobile inspection systems. Validation tests are performed to evaluate the performance of the proposed approach, and the results show that the new proposed approach outperforms the previously developed one.

  12. Informational biopolymer structure in early living forms.

    NASA Technical Reports Server (NTRS)

    Dayhoff, M. O.; Mclaughlin, P. J.; Barker, W. C.; Hunt, L. T.

    1972-01-01

    Some studies devoted to the search in various organisms for 'relics' of the biochemical nature of ancient organisms, preserved by the conservative nature of the evolutionary process in all living species, are reviewed. Investigations of five families of informational molecules constituting such 'relics' in very diverse organisms are reported. They include: cytochrome c, ferredoxin, trypsin, transfer ribonucleic acid (RNA), and 5S ribosomal RNA. It is shown that, even from these few informational molecules, some interesting inferences about early living organisms can be drawn.

  13. The Interaction of Information Structure and Syntactic Representation in Chinese

    ERIC Educational Resources Information Center

    Hsu, Yu-Yin

    2013-01-01

    This dissertation concerns the interaction of syntax and information structure in Mandarin Chinese and puts the theoretical assumption of parallelism between clauses and noun phrases to the test. It examines and validates the information structural status of the object phrases preposed to clause-internal positions. I argue that Rizzi's (1997)…

  14. Integrative structural annotation of de novo RNA-Seq provides an accurate reference gene set of the enormous genome of the onion (Allium cepa L.)

    PubMed Central

    Kim, Seungill; Kim, Myung-Shin; Kim, Yong-Min; Yeom, Seon-In; Cheong, Kyeongchae; Kim, Ki-Tae; Jeon, Jongbum; Kim, Sunggil; Kim, Do-Sun; Sohn, Seong-Han; Lee, Yong-Hwan; Choi, Doil

    2015-01-01

    The onion (Allium cepa L.) is one of the most widely cultivated and consumed vegetable crops in the world. Although a considerable amount of onion transcriptome data has been deposited into public databases, the sequences of the protein-coding genes are not accurate enough to be used, owing to non-coding sequences intermixed with the coding sequences. We generated a high-quality, annotated onion transcriptome from de novo sequence assembly and intensive structural annotation using the integrated structural gene annotation pipeline (ISGAP), which identified 54,165 protein-coding genes among 165,179 assembled transcripts totalling 203.0 Mb by eliminating the intron sequences. ISGAP performed reliable annotation, recognizing accurate gene structures based on reference proteins, and ab initio gene models of the assembled transcripts. Integrative functional annotation and gene-based SNP analysis revealed a whole biological repertoire of genes and transcriptomic variation in the onion. The method developed in this study provides a powerful tool for the construction of reference gene sets for organisms based solely on de novo transcriptome data. Furthermore, the reference genes and their variation described here for the onion represent essential tools for molecular breeding and gene cloning in Allium spp. PMID:25362073

  15. Pattern information extraction from crystal structures

    NASA Astrophysics Data System (ADS)

    Okuyan, Erhan; Güdükbay, Uğur; Gülseren, Oğuz

    2007-04-01

    Determining the crystal structure parameters of a material is an important issue in crystallography and material science. Knowing the crystal structure parameters helps in understanding the physical behavior of material. It can be difficult to obtain crystal parameters for complex structures, particularly those materials that show local symmetry as well as global symmetry. This work provides a tool that extracts crystal parameters such as primitive vectors, basis vectors and space groups from the atomic coordinates of crystal structures. A visualization tool for examining crystals is also provided. Accordingly, this work could help crystallographers, chemists and material scientists to analyze crystal structures efficiently. Program summaryTitle of program: BilKristal Catalogue identifier: ADYU_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADYU_v1_0 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions: None Programming language used: C, C++, Microsoft .NET Framework 1.1 and OpenGL Libraries Computer: Personal Computers with Windows operating system Operating system: Windows XP Professional RAM: 20-60 MB No. of lines in distributed program, including test data, etc.:899 779 No. of bytes in distributed program, including test date, etc.:9 271 521 Distribution format:tar.gz External routines/libraries: Microsoft .NET Framework 1.1. For visualization tool, graphics card driver should also support OpenGL Nature of problem: Determining crystal structure parameters of a material is a quite important issue in crystallography. Knowing the crystal structure parameters helps to understand physical behavior of material. For complex structures, particularly, for materials which also contain local symmetry as well as global symmetry, obtaining crystal parameters can be quite hard. Solution method: The tool extracts crystal parameters such as primitive vectors, basis vectors and identify the space group from

  16. Informal Reading Inventories & Text Type/Structure.

    ERIC Educational Resources Information Center

    Gillis, M. K.; Olson, Mary W.

    Experienced teachers enrolled in two graduate reading classes examined seven informal reading inventories (IRIs)--three at the elementary level and four at the secondary level--to (1) discover what text types (narrative or expository) they used at each level to measure student comprehension skills and determine instructional levels and (2)…

  17. Towards Efficient and Accurate Description of Many-Electron Problems: Developments of Static and Time-Dependent Electronic Structure Methods

    NASA Astrophysics Data System (ADS)

    Ding, Feizhi

    Understanding electronic behavior in molecular and nano-scale systems is fundamental to the development and design of novel technologies and materials for application in a variety of scientific contexts from fundamental research to energy conversion. This dissertation aims to provide insights into this goal by developing novel methods and applications of first-principle electronic structure theory. Specifically, we will present new methods and applications of excited state multi-electron dynamics based on the real-time (RT) time-dependent Hartree-Fock (TDHF) and time-dependent density functional theory (TDDFT) formalism, and new development of the multi-configuration self-consist field theory (MCSCF) for modeling ground-state electronic structure. The RT-TDHF/TDDFT based developments and applications can be categorized into three broad and coherently integrated research areas: (1) modeling of the interaction between moleculars and external electromagnetic perturbations. In this part we will first prove both analytically and numerically the gauge invariance of the TDHF/TDDFT formalisms, then we will present a novel, efficient method for calculating molecular nonlinear optical properties, and last we will study quantum coherent plasmon in metal namowires using RT-TDDFT; (2) modeling of excited-state charge transfer in molecules. In this part, we will investigate the mechanisms of bridge-mediated electron transfer, and then we will introduce a newly developed non-equilibrium quantum/continuum embedding method for studying charge transfer dynamics in solution; (3) developments of first-principles spin-dependent many-electron dynamics. In this part, we will present an ab initio non-relativistic spin dynamics method based on the two-component generalized Hartree-Fock approach, and then we will generalized it to the two-component TDDFT framework and combine it with the Ehrenfest molecular dynamics approach for modeling the interaction between electron spins and nuclear

  18. Development of an accurate and high-throughput methodology for structural comprehension of chlorophylls derivatives. (I) Phytylated derivatives.

    PubMed

    Chen, Kewei; Ríos, José Julián; Pérez-Gálvez, Antonio; Roca, María

    2015-08-01

    Phytylated chlorophyll derivatives undergo specific oxidative reactions through the natural metabolism or during food processing or storage, and consequently pyro-, 13(2)-hydroxy-, 15(1)-hydroxy-lactone chlorophylls, and pheophytins (a and b) are originated. New analytical procedures have been developed here to reproduce controlled oxidation reactions that specifically, and in reasonable amounts, produce those natural target standards. At the same time and under the same conditions, 16 natural chlorophyll derivatives have been analyzed by APCI-HPLC-hrMS(2) and most of them by the first time. The combination of the high-resolution MS mode with powerful post-processing software has allowed the identification of new fragmentation patterns, characterizing specific product ions for some particular standards. In addition, new hypotheses and reaction mechanisms for the established MS(2)-based reactions have been proposed. As a general rule, the main product ions involve the phytyl and the propionic chains but the introduction of oxygenated functional groups at the isocyclic ring produces new and specific productions and at the same time inhibits some particular fragmentations. It is noteworthy that all b derivatives, except 15(1)-hydroxy-lactone compounds, undergo specific CO losses. We propose a new reaction mechanism based in the structural configuration of a and b chlorophyll derivatives that explain the exclusive CO fragmentation in all b series except for 15(1)-hydroxy-lactone b and all a series compounds. PMID:26091781

  19. An accurately preorganized IRES RNA structure enables eIF4G capture for initiation of viral translation.

    PubMed

    Imai, Shunsuke; Kumar, Parimal; Hellen, Christopher U T; D'Souza, Victoria M; Wagner, Gerhard

    2016-09-01

    Many viruses bypass canonical cap-dependent translation in host cells by using internal ribosomal entry sites (IRESs) in their transcripts; IRESs hijack initiation factors for the assembly of initiation complexes. However, it is currently unknown how IRES RNAs recognize initiation factors that have no endogenous RNA binding partners; in a prominent example, the IRES of encephalomyocarditis virus (EMCV) interacts with the HEAT-1 domain of eukaryotic initiation factor 4G (eIF4G). Here we report the solution structure of the J-K region of this IRES and show that its stems are precisely organized to position protein-recognition bulges. This multisite interaction mechanism operates on an all-or-nothing principle in which all domains are required. This preorganization is accomplished by an 'adjuster module': a pentaloop motif that acts as a dual-sided docking station for base-pair receptors. Because subtle changes in the orientation abrogate protein capture, our study highlights how a viral RNA acquires affinity for a target protein. PMID:27525590

  20. Axiomatic Evaluation Method and Content Structure for Information Appliances

    ERIC Educational Resources Information Center

    Guo, Yinni

    2010-01-01

    Extensive studies have been conducted to determine how best to present information in order to enhance usability, but not what information is needed to be presented for effective decision making. Hence, this dissertation addresses the factor structure of the nature of information needed for presentation and proposes a more effective method than…

  1. Phase structure rewrite systems in information retrieval

    NASA Technical Reports Server (NTRS)

    Klingbiel, P. H.

    1985-01-01

    Operational level automatic indexing requires an efficient means of normalizing natural language phrases. Subject switching requires an efficient means of translating one set of authorized terms to another. A phrase structure rewrite system called a Lexical Dictionary is explained that performs these functions. Background, operational use, other applications and ongoing research are explained.

  2. Nuclear spins and moments: Fundamental structural information

    SciTech Connect

    Semmes, P.B.

    1991-12-31

    Predictions for the low energy structure of well deformed odd-A Pm and Sm nuclei in the A {approx} 130 region are given, based on the particle-rotor model. Distinctive magnetic dipole properties (static moments and transition rates) are expected for certain Nilsson configurations, and comparisons to recent data are made for {sup 133}Pm, {sup 135}Sm and {sup 133}Sm.

  3. Nuclear spins and moments: Fundamental structural information

    SciTech Connect

    Semmes, P.B.

    1991-01-01

    Predictions for the low energy structure of well deformed odd-A Pm and Sm nuclei in the A {approx} 130 region are given, based on the particle-rotor model. Distinctive magnetic dipole properties (static moments and transition rates) are expected for certain Nilsson configurations, and comparisons to recent data are made for {sup 133}Pm, {sup 135}Sm and {sup 133}Sm.

  4. Thermodynamical and Informational Structure of Superstatistics

    NASA Astrophysics Data System (ADS)

    Yamano, T.

    A generating function in statistical mechanics (i.e., the Laplace transform of a density of states) suggests that the superstatistics proposed by Beck and Cohen can be viewed as a counterpart of the canonical partition function since inverse temperature β and energy E appear symmetrically in the Gibbsian factor. Some formal properties of the superstatistics are presented in connection with thermodynamic relations and information aspects.

  5. Information-preserving structures: A general framework for quantum zero-error information

    SciTech Connect

    Blume-Kohout, Robin; Ng, Hui Khoon; Poulin, David; Viola, Lorenza

    2010-12-15

    Quantum systems carry information. Quantum theory supports at least two distinct kinds of information (classical and quantum), and a variety of different ways to encode and preserve information in physical systems. A system's ability to carry information is constrained and defined by the noise in its dynamics. This paper introduces an operational framework, using information-preserving structures, to classify all the kinds of information that can be perfectly (i.e., with zero error) preserved by quantum dynamics. We prove that every perfectly preserved code has the same structure as a matrix algebra, and that preserved information can always be corrected. We also classify distinct operational criteria for preservation (e.g., 'noiseless','unitarily correctible', etc.) and introduce two natural criteria for measurement-stabilized and unconditionally preserved codes. Finally, for several of these operational criteria, we present efficient (polynomial in the state-space dimension) algorithms to find all of a channel's information-preserving structures.

  6. The modular structure of informational sequences.

    PubMed

    Schmitt, A O; Ebeling, W; Herzel, H

    1996-01-01

    It is shown that DNA sequences can be decomposed into smaller units much the same as texts can be decomposed into syllables, words, or groups of words. Those smaller units (modules) are extracted from DNA sequences according to statistical criteria. Tests with sequences of known modular structure (two novels and a FORTRAN source code) were performed. The rate to which DNA sequences can be decomposed into modules (modularity) turns out to be a very sensitive measure to distinguish DNA sequences from random sequences. PMID:8924645

  7. How to accurately bypass damage

    PubMed Central

    Broyde, Suse; Patel, Dinshaw J.

    2016-01-01

    Ultraviolet radiation can cause cancer through DNA damage — specifically, by linking adjacent thymine bases. Crystal structures show how the enzyme DNA polymerase η accurately bypasses such lesions, offering protection. PMID:20577203

  8. Information and telecommunication system for monitoring of hydraulic engineering structures

    NASA Astrophysics Data System (ADS)

    Pavlycheva, Nadezhda K.; Akhmetgaleeva, Railia R.; Muslimov, Eduard R.; Murav'eva, Elena V.; Peplov, Artem A.; Sibgatulina, Dina S.

    2016-03-01

    In this article, we present the information and telecommunications system that allows to carry out real-time monitoring of the quality and quantity of hydraulic engineering structures in order to reduce the risk of emergencies caused by environmental damage.

  9. Structured Information Management Using New Techniques for Processing Text.

    ERIC Educational Resources Information Center

    Gibb, Forbes; Smart, Godfrey

    1990-01-01

    Describes the development of a software system, SIMPR (Structured Information Management: Processing and Retrieval), that will process documents by indexing them and classifying their subjects. Topics discussed include information storage and retrieval, file inversion techniques, modelling the user, natural language searching, automatic indexing,…

  10. Information on Quantifiers and Argument Structure in English Learner's Dictionaries.

    ERIC Educational Resources Information Center

    Lee, Thomas Hun-tak

    1993-01-01

    Lexicographers have been arguing for the inclusion of abstract and complex grammatical information in dictionaries. This paper examines the extent to which information about quantifiers and the argument structure of verbs is encoded in English learner's dictionaries. The Oxford Advanced Learner's Dictionary (1989), the Longman Dictionary of…

  11. Under proper control, oxidation of proteins with known chemical structure provides an accurate and absolute method for the determination of their molar concentration.

    PubMed

    Guermant, C; Azarkan, M; Smolders, N; Baeyens-Volant, D; Nijs, M; Paul, C; Brygier, J; Vincentelli, J; Looze, Y

    2000-01-01

    Oxidation at 120 degrees C of inorganic and organic (including amino acids, di- and tripeptides) model compounds by K(2)Cr(2)O(7) in the presence of H(2)SO(4) (mass fraction: 0.572), Ag(2)SO(4) (catalyst), and HgSO(4) results in the quantitative conversion of their C-atoms into CO(2) within 24 h or less. Under these stressed, well-defined conditions, the S-atoms present in cysteine and cystine residues are oxidized into SO(3) while, interestingly, the oxidation states of all the other (including the N-) atoms normally present in a protein do remain quite unchanged. When the chemical structure of a given protein is available, the total number of electrons the protein is able to transfer to K(2)Cr(2)O(7) and thereof, the total number of moles of Cr(3+) ions which the protein is able to generate upon oxidation can be accurately calculated. In such cases, unknown protein molar concentrations can thus be determined through straightforward spectrophotometric measurements of Cr(3+) concentrations. The values of molar absorption coefficients for several well-characterized proteins have been redetermined on this basis and observed to be in excellent agreement with the most precise values reported in the literature, which fully assesses the validity of the method. When applied to highly purified proteins of known chemical structure (more generally of known atomic composition), this method is absolute and accurate (+/-1%). Furthermore, it is well adapted to series measurements since available commercial kits for chemical oxygen demand (COD) measurements can readily be adapted to work under the experimental conditions recommended here for the protein assay. PMID:10610688

  12. 75 FR 68809 - Agency Information Collection Activities: Importation Bond Structure

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-11-09

    ... information collection was previously published in the Federal Register (75 FR 50772) on August 17, 2010... Structure AGENCY: U.S. Customs and Border Protection, Department of Homeland Security. ACTION: 30-day notice... review and approval in accordance with the Paperwork Reduction Act: Importation Bond Structure. This is...

  13. Information Structure and the Licensing of English Subjects

    ERIC Educational Resources Information Center

    Mack, Jennifer Elaine

    2010-01-01

    Most approaches to argument realization in English are grounded in lexical semantic structure. While it is widely acknowledged that there is an intimate relationship between information structure and grammatical relations such as "subject," there have been few attempts to formalize this observation. This dissertation proposes an "interface model…

  14. Structural and functional screening in human induced-pluripotent stem cell-derived cardiomyocytes accurately identifies cardiotoxicity of multiple drug types

    SciTech Connect

    Doherty, Kimberly R. Talbert, Dominique R.; Trusk, Patricia B.; Moran, Diarmuid M.; Shell, Scott A.; Bacus, Sarah

    2015-05-15

    Safety pharmacology studies that evaluate new drug entities for potential cardiac liability remain a critical component of drug development. Current studies have shown that in vitro tests utilizing human induced pluripotent stem cell-derived cardiomyocytes (hiPS-CM) may be beneficial for preclinical risk evaluation. We recently demonstrated that an in vitro multi-parameter test panel assessing overall cardiac health and function could accurately reflect the associated clinical cardiotoxicity of 4 FDA-approved targeted oncology agents using hiPS-CM. The present studies expand upon this initial observation to assess whether this in vitro screen could detect cardiotoxicity across multiple drug classes with known clinical cardiac risks. Thus, 24 drugs were examined for their effect on both structural (viability, reactive oxygen species generation, lipid formation, troponin secretion) and functional (beating activity) endpoints in hiPS-CM. Using this screen, the cardiac-safe drugs showed no effects on any of the tests in our panel. However, 16 of 18 compounds with known clinical cardiac risk showed drug-induced changes in hiPS-CM by at least one method. Moreover, when taking into account the Cmax values, these 16 compounds could be further classified depending on whether the effects were structural, functional, or both. Overall, the most sensitive test assessed cardiac beating using the xCELLigence platform (88.9%) while the structural endpoints provided additional insight into the mechanism of cardiotoxicity for several drugs. These studies show that a multi-parameter approach examining both cardiac cell health and function in hiPS-CM provides a comprehensive and robust assessment that can aid in the determination of potential cardiac liability. - Highlights: • 24 drugs were tested for cardiac liability using an in vitro multi-parameter screen. • Changes in beating activity were the most sensitive in predicting cardiac risk. • Structural effects add in

  15. Accurate quantum chemical calculations

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

    1989-01-01

    An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.

  16. Accurate wavelength calibration method for flat-field grating spectrometers.

    PubMed

    Du, Xuewei; Li, Chaoyang; Xu, Zhe; Wang, Qiuping

    2011-09-01

    A portable spectrometer prototype is built to study wavelength calibration for flat-field grating spectrometers. An accurate calibration method called parameter fitting is presented. Both optical and structural parameters of the spectrometer are included in the wavelength calibration model, which accurately describes the relationship between wavelength and pixel position. Along with higher calibration accuracy, the proposed calibration method can provide information about errors in the installation of the optical components, which will be helpful for spectrometer alignment. PMID:21929865

  17. Determination of the structure of {gamma}-alumina from interatomic potential and first-principles calculations: The requirement of significant numbers of nonspinel positions to achieve an accurate structural model

    SciTech Connect

    Paglia, Gianluca; Rohl, Andrew L.; Gale, Julian D.; Buckley, Craig E.

    2005-06-01

    We have performed an extensive computational study of {gamma}-Al{sub 2}O{sub 3}, beginning with the geometric analysis of approximately 1.47 billion spinel-based structural candidates, followed by derivative method energy minimization calculations of approximately 122 000 structures. Optimization of the spinel-based structural models demonstrated that structures exhibiting nonspinel site occupancy after simulation were more energetically favorable, as suggested in other computational studies. More importantly, none of the spinel structures exhibited simulated diffraction patterns that were characteristic of {gamma}-Al{sub 2}O{sub 3}. This suggests that cations of {gamma}-Al{sub 2}O{sub 3} are not exclusively held in spinel positions, that the spinel model of {gamma}-Al{sub 2}O{sub 3} does not accurately reflect its structure, and that a representative structure cannot be achieved from molecular modeling when the spinel representation is used as the starting structure. The latter two of these three findings are extremely important when trying to accurately model the structure. A second set of starting models were generated with a large number of cations occupying c symmetry positions, based on the findings from recent experiments. Optimization of the new c symmetry-based structural models resulted in simulated diffraction patterns that were characteristic of {gamma}-Al{sub 2}O{sub 3}. The modeling, conducted using supercells, yields a more accurate and complete determination of the defect structure of {gamma}-Al{sub 2}O{sub 3} than can be achieved with current experimental techniques. The results show that on average over 40% of the cations in the structure occupy nonspinel positions, and approximately two-thirds of these occupy c symmetry positions. The structures exhibit variable occupancy in the site positions that follow local symmetry exclusion rules. This variation was predominantly represented by a migration of cations away from a symmetry positions to other

  18. Determination of the structure of γ -alumina from interatomic potential and first-principles calculations: The requirement of significant numbers of nonspinel positions to achieve an accurate structural model

    NASA Astrophysics Data System (ADS)

    Paglia, Gianluca; Rohl, Andrew L.; Buckley, Craig E.; Gale, Julian D.

    2005-06-01

    We have performed an extensive computational study of γ-Al2O3 , beginning with the geometric analysis of approximately 1.47 billion spinel-based structural candidates, followed by derivative method energy minimization calculations of approximately 122 000 structures. Optimization of the spinel-based structural models demonstrated that structures exhibiting nonspinel site occupancy after simulation were more energetically favorable, as suggested in other computational studies. More importantly, none of the spinel structures exhibited simulated diffraction patterns that were characteristic of γ-Al2O3 . This suggests that cations of γ-Al2O3 are not exclusively held in spinel positions, that the spinel model of γ-Al2O3 does not accurately reflect its structure, and that a representative structure cannot be achieved from molecular modeling when the spinel representation is used as the starting structure. The latter two of these three findings are extremely important when trying to accurately model the structure. A second set of starting models were generated with a large number of cations occupying c symmetry positions, based on the findings from recent experiments. Optimization of the new c symmetry-based structural models resulted in simulated diffraction patterns that were characteristic of γ-Al2O3 . The modeling, conducted using supercells, yields a more accurate and complete determination of the defect structure of γ-Al2O3 than can be achieved with current experimental techniques. The results show that on average over 40% of the cations in the structure occupy nonspinel positions, and approximately two-thirds of these occupy c symmetry positions. The structures exhibit variable occupancy in the site positions that follow local symmetry exclusion rules. This variation was predominantly represented by a migration of cations away from a symmetry positions to other tetrahedral site positions during optimization which were found not to affect the diffraction

  19. Protein secondary structure classification revisited: processing DSSP information with PSSC.

    PubMed

    Zacharias, Jan; Knapp, Ernst-Walter

    2014-07-28

    A first step toward three-dimensional protein structure description is the characterization of secondary structure. The most widely used program for secondary structure assignment remains DSSP, introduced in 1983, with currently more than 400 citations per year. DSSP output is in a one-letter representation, where much of the information on DSSP's internal description is lost. Recently it became evident that DSSP overlooks most π-helical structures, which are more prevalent and important than anticipated before. We introduce an alternative concept, representing the internal structure characterization of DSSP as an eight-character string that is human-interpretable and easy to parse by software. We demonstrate how our protein secondary structure characterization (PSSC) code allows for inspection of complicated structural features. It recognizes ten times more π-helical residues than does the standard DSSP. The plausibility of introduced changes in interpreting DSSP information is demonstrated by better clustering of secondary structures in (φ, ψ) dihedral angle space. With a sliding sequence window (SSW), helical assignments with PSSC remain invariant compared with an assignment based on the complete structure. In contrast, assignment with DSSP can be changed by residues in the neighborhood that are in fact not interacting with the residue under consideration. We demonstrate how one can easily define new secondary structure classification schemes with PSSC and perform the classifications. Our approach works without changing the DSSP source code and allows for more detailed protein characterization. PMID:24866861

  20. Linking structure and function: Information processing in the brain

    SciTech Connect

    Gremillion, M.A.V.

    1990-01-01

    Traditionally, theories of function in neuroscience have emerged from physiology. Physiologists have suggested a number of means by which information in the brain can be processed, yet the principles underlying the generation of these phenomena are not well understood. A complex systems approach would be to examine the overall structure and function of the system and to attempt to establish a common framework for information processing interactions. This paper will use the structure-function relationship as a basis for exploring units of information processing. It will examine the brain as a whole, first providing the non-specialists with an short overview of the structure and some of the functions or outputs of the brain. It then very briefly reviews three of the prominent theoretical concepts that have emerged in the last few decades: receptive fields, feature extraction, and parallel processing. Next, it addresses the question of information processing and outlines the structures which have traditionally been proposed to be the basic unit of information processing. An alternative unit on which information processing in the brain might be based is then proposed, and data outlined to support it. Finally, the implications of this different mode of processing are discussed, both for the brain and for other complex systems. 40 refs., 4 figs., 2 tabs.

  1. Reinforcing Visual Grouping Cues to Communicate Complex Informational Structure.

    PubMed

    Bae, Juhee; Watson, Benjamin

    2014-12-01

    In his book Multimedia Learning [7], Richard Mayer asserts that viewers learn best from imagery that provides them with cues to help them organize new information into the correct knowledge structures. Designers have long been exploiting the Gestalt laws of visual grouping to deliver viewers those cues using visual hierarchy, often communicating structures much more complex than the simple organizations studied in psychological research. Unfortunately, designers are largely practical in their work, and have not paused to build a complex theory of structural communication. If we are to build a tool to help novices create effective and well structured visuals, we need a better understanding of how to create them. Our work takes a first step toward addressing this lack, studying how five of the many grouping cues (proximity, color similarity, common region, connectivity, and alignment) can be effectively combined to communicate structured text and imagery from real world examples. To measure the effectiveness of this structural communication, we applied a digital version of card sorting, a method widely used in anthropology and cognitive science to extract cognitive structures. We then used tree edit distance to measure the difference between perceived and communicated structures. Our most significant findings are: 1) with careful design, complex structure can be communicated clearly; 2) communicating complex structure is best done with multiple reinforcing grouping cues; 3) common region (use of containers such as boxes) is particularly effective at communicating structure; and 4) alignment is a weak structural communicator. PMID:26356911

  2. Information and computer-aided system for structural materials

    NASA Astrophysics Data System (ADS)

    Nekrashevitch, Ju. G.; Nizametdinov, Sh. U.; Polkovnikov, A. V.; Rumjantzev, V. P.; Surina, O. N.; Kalinin, G. M.; Sidorenkov, A. V.; Strebkov, Ju. S.

    1992-09-01

    An information and computer-aided system for structural materials data has been developed to provide data for the fusion and fission reactor system design. It is designed for designers, industrial engineers, and material science specialists and provides a friendly interface in an interactive mode. The database for structural materials contains the master files: chemical composition, physical, mechanical, corrosion, technological properties, regulatory and technical documentation. The system is implemented on a PC/AT running the PS/2 operating system.

  3. Knowledge Structures, Social Information Processing, and Children's Aggressive Behavior

    PubMed Central

    Burks, Virginia Salzer; Laird, Robert D.; Dodge, Kenneth A.; Pettit, Gregory S.; Bates, John E.

    2009-01-01

    Although a multitude of factors may be involved in the development of children's violent behavior, the actual aggressive act is preceded by a decision-making process that serves as the proximal control mechanism. The primary goal of this longitudinal study was to understand the nature of this proximal control mechanism involved in children's aggressive acts by focusing on two aspects of social cognitions: social information processing and stored knowledge (i.e., internal knowledge structures that are the latent memories of past events). It was hypothesized that: (1) children with hostile knowledge structures will display more biased patterns of aggressive social information processing than children whose knowledge structures are less hostile and negative; (2) children who display hostile knowledge structures will behave in chronically aggressive ways; and (3) the development of hostile knowledge structures and hostile patterns of social information processing contribute to the stability of aggressive behavior and thus partially mediate the relation between early and later aggressive behavior. 585 boys and girls (19% African-American) were followed from kindergarten through eighth grade. Results from this investigation support the hypotheses and are discussed in terms of the significance of the inclusion of knowledge structures in our theories of the mental processes involved in children's violent behaviour. PMID:20011226

  4. Thesaurus of terms for information on mechanics of structural failure

    NASA Technical Reports Server (NTRS)

    Carpenter, J. L., Jr.; Moya, N.

    1973-01-01

    A Thesaurus of approximately 700 subject terms used to describe the six problem areas in the mechanics of structural failure is presented. The initial criteria for the selection of terms are their significance and frequency of use in the literature describing the mechanics of structural failure. The purpose of the Thesaurus is to provide the Aerospace Safety Research and Data Institute a list of key works and identifiers that afford effective retrieval of information regarding failure modes and mechanisms for aerospace structures. The Thesaurus includes both a conventional listing of subject terms and a Key Words In Context (KWIC) listing.

  5. Shared Information Structure: Evidence from Cross-Linguistic Priming

    ERIC Educational Resources Information Center

    Fleischer, Zuzanna; Pickering, Martin J.; McLean, Janet F.

    2012-01-01

    This study asked whether bilinguals construct a language-independent level of information structure for the sentences that they produce. It reports an experiment in which a Polish-English bilingual and a confederate of the experimenter took turns to describe pictures to each other and to find those pictures in an array. The confederate produced a…

  6. Renyi complexities and information planes: Atomic structure in conjugated spaces

    NASA Astrophysics Data System (ADS)

    Antolín, J.; López-Rosa, S.; Angulo, J. C.

    2009-05-01

    Generalized Renyi complexity measures are defined and numerically analyzed for atomic one-particle densities in both conjugated spaces. These complexities provide, as particular cases, the previously known statistical and Fisher-Shannon complexities. The generalized complexities provide information on the atomic shell structure and shell-filling patterns, allowing to appropriately weight different regions of the electronic cloud.

  7. Prosodic Marking of Information Structure by Malaysian Speakers of English

    ERIC Educational Resources Information Center

    Gut, Ulrike; Pillai, Stefanie

    2014-01-01

    Various researchers have shown that second language (L2) speakers have difficulties with marking information structure in English prosodically: They deviate from native speakers not only in terms of pitch accent placement (Grosser, 1997; Gut, 2009; Ramírez Verdugo, 2002) and the type of pitch accent they produce (Wennerstrom, 1994, 1998) but also…

  8. Review of "Conceptual Structures: Information Processing in Mind and Machine."

    ERIC Educational Resources Information Center

    Smoliar, Stephen W.

    This review of the book, "Conceptual Structures: Information Processing in Mind and Machine," by John F. Sowa, argues that anyone who plans to get involved with issues of knowledge representation should have at least a passing acquaintance with Sowa's conceptual graphs for a database interface. (Used to model the underlying semantics of a…

  9. Recent Strategies for Retrieving Chemical Structure Information on the Web.

    ERIC Educational Resources Information Center

    Lo, Mei Ling

    1997-01-01

    Various methods for retrieving chemical structure information on the World Wide Web are discussed. Although graphical plug-in programs provide more search capabilities, users first have to obtain a copy of the programs. Tripos's WebSketch and ACD Interactive Lab adopt a different approach; using JAVA applets, users create and display a structure…

  10. Impact of Information Technology Governance Structures on Strategic Alignment

    ERIC Educational Resources Information Center

    Gordon, Fitzroy R.

    2013-01-01

    This dissertation is a study of the relationship between Information Technology (IT) strategic alignment and IT governance structure within the organization. This dissertation replicates Asante (2010) among a different population where the prior results continue to hold, the non-experimental approach explored two research questions but include two…

  11. Prenuclear Accentuation in English: Phonetics, Phonology, Information Structure

    ERIC Educational Resources Information Center

    Bishop, Jason Brandon

    2013-01-01

    A primary function of prosody in many languages is to convey information structure--the "packaging" of a sentence's content into categories such as "focus", "given" and "topic". In English and other West Germanic languages it is widely assumed that focus is signaled prosodically by the location of a…

  12. A hierarachical data structure representation for fusing multisensor information

    SciTech Connect

    Maren, A.J.; Pap, R.M.; Harston, C.T.

    1989-12-31

    A major problem with MultiSensor Information Fusion (MSIF) is establishing the level of processing at which information should be fused. Current methodologies, whether based on fusion at the data element, segment/feature, or symbolic levels, are each inadequate for robust MSIF. Data-element fusion has problems with coregistration. Attempts to fuse information using the features of segmented data relies on a Presumed similarity between the segmentation characteristics of each data stream. Symbolic-level fusion requires too much advance processing (including object identification) to be useful. MSIF systems need to operate in real-time, must perform fusion using a variety of sensor types, and should be effective across a wide range of operating conditions or deployment environments. We address this problem through developing a new representation level which facilitates matching and information fusion. The Hierarchical Data Structure (HDS) representation, created using a multilayer, cooperative/competitive neural network, meets this need. The HDS is an intermediate representation between the raw or smoothed data stream and symbolic interpretation of the data. it represents the structural organization of the data. Fused HDSs will incorporate information from multiple sensors. Their knowledge-rich structure aids top-down scene interpretation via both model matching and knowledge-based region interpretation.

  13. A hierarachical data structure representation for fusing multisensor information

    SciTech Connect

    Maren, A.J. . Space Inst.); Pap, R.M.; Harston, C.T. )

    1989-01-01

    A major problem with MultiSensor Information Fusion (MSIF) is establishing the level of processing at which information should be fused. Current methodologies, whether based on fusion at the data element, segment/feature, or symbolic levels, are each inadequate for robust MSIF. Data-element fusion has problems with coregistration. Attempts to fuse information using the features of segmented data relies on a Presumed similarity between the segmentation characteristics of each data stream. Symbolic-level fusion requires too much advance processing (including object identification) to be useful. MSIF systems need to operate in real-time, must perform fusion using a variety of sensor types, and should be effective across a wide range of operating conditions or deployment environments. We address this problem through developing a new representation level which facilitates matching and information fusion. The Hierarchical Data Structure (HDS) representation, created using a multilayer, cooperative/competitive neural network, meets this need. The HDS is an intermediate representation between the raw or smoothed data stream and symbolic interpretation of the data. it represents the structural organization of the data. Fused HDSs will incorporate information from multiple sensors. Their knowledge-rich structure aids top-down scene interpretation via both model matching and knowledge-based region interpretation.

  14. Three-dimensional microwave imaging with incorporated prior structural information

    NASA Astrophysics Data System (ADS)

    Golnabi, Amir H.; Meaney, Paul M.; Epstein, Neil R.; Paulsen, Keith D.

    2012-03-01

    Microwave imaging for biomedical applications, especially for early detection of breast cancer and effective treatment monitoring, has attracted increasing interest in last several decades. This fact is due to the high contrast between the dielectric properties of the normal and malignant breast tissues at microwave frequencies. The available range of dielectric properties for different soft tissue can provide important functional information about tissue health. Nonetheless, one of the limiting weaknesses of microwave imaging is that unlike conventional modalities, such as X-ray CT or MRI, it inherently cannot provide high-resolution images. The conventional modalities can produce highly resolved anatomical information but often cannot provide the functional information required for diagnoses. Previously, we have developed a regularization strategy that can incorporate prior anatomical information from MR or other sources and use it in a way to refine the resolution of the microwave images, while also retaining the functional nature of the reconstructed property values. In the present work, we extend the use of prior structural information in microwave imaging from 2D to 3D. This extra dimension adds a significant layer of complexity to the entire image reconstruction procedure. In this paper, several challenges with respect to the 3D microwave imaging will be discussed and the results of a series of 3D simulation and phantom experiments with prior structural information will be studied.

  15. Evaluation of the information content of RNA structure mapping data for secondary structure prediction.

    PubMed

    Quarrier, Scott; Martin, Joshua S; Davis-Neulander, Lauren; Beauregard, Arthur; Laederach, Alain

    2010-06-01

    Structure mapping experiments (using probes such as dimethyl sulfate [DMS], kethoxal, and T1 and V1 RNases) are used to determine the secondary structures of RNA molecules. The process is iterative, combining the results of several probes with constrained minimum free-energy calculations to produce a model of the structure. We aim to evaluate whether particular probes provide more structural information, and specifically, how noise in the data affects the predictions. Our approach involves generating "decoy" RNA structures (using the sFold Boltzmann sampling procedure) and evaluating whether we are able to identify the correct structure from this ensemble of structures. We show that with perfect information, we are always able to identify the optimal structure for five RNAs of known structure. We then collected orthogonal structure mapping data (DMS and RNase T1 digest) under several solution conditions using our high-throughput capillary automated footprinting analysis (CAFA) technique on two group I introns of known structure. Analysis of these data reveals the error rates in the data under optimal (low salt) and suboptimal solution conditions (high MgCl(2)). We show that despite these errors, our computational approach is less sensitive to experimental noise than traditional constraint-based structure prediction algorithms. Finally, we propose a novel approach for visualizing the interaction of chemical and enzymatic mapping data with RNA structure. We project the data onto the first two dimensions of a multidimensional scaling of the sFold-generated decoy structures. We are able to directly visualize the structural information content of structure mapping data and reconcile multiple data sets. PMID:20413617

  16. Effect of chemical fixatives on accurate preservation of Escherichia coli and Bacillus subtilis structure in cells prepared by freeze-substitution

    SciTech Connect

    Graham, L.L.; Beveridge, T.J. )

    1990-04-01

    Five chemical fixatives were evaluated for their ability to accurately preserve bacterial ultrastructure during freeze-substitution of select Escherichia coli and Bacillus subtilis strains. Radioisotopes were specifically incorporated into the peptidoglycan, lipopolysaccharide, and nucleic acids of E. coli SFK11 and W7 and into the peptidoglycan and RNA of B. subtilis 168 and W23. The ease of extraction of radiolabels, as assessed by liquid scintillation counting during all stages of processing for freeze-substitution, was used as an indicator of cell structural integrity and retention of cellular chemical composition. Subsequent visual examination by electron microscopy was used to confirm ultrastructural conformation. The fixatives used were: 2% (wt/vol) osmium tetroxide and 2% (wt/vol) uranyl acetate; 2% (vol/vol) glutaraldehyde and 2% (wt/vol) uranyl acetate; 2% (vol/vol) acrolein and 2% (wt/vol) uranyl acetate; 2% (wt/vol) gallic acid; and 2% (wt/vol) uranyl acetate. All fixatives were prepared in a substitution solvent of anhydrous acetone. Extraction of cellular constituents depended on the chemical fixative used. A combination of 2% osmium tetroxide-2% uranyl acetate or 2% gallic acid alone resulted in optimum fixation as ascertained by least extraction of radiolabels. In both gram-positive and gram-negative organisms, high levels of radiolabel were detected in the processing fluids in which 2% acrolein-2% uranyl acetate, 2% glutaraldehyde-2% uranyl acetate, or 2% uranyl acetate alone were used as fixatives. Ultrastructural variations were observed in cells freeze-substituted in the presence of different chemical fixatives. We recommend the use of osmium tetroxide and uranyl acetate in acetone for routine freeze-substitution of eubacteria, while gallic acid is recommended for use when microanalytical processing necessitates the omission of osmium.

  17. A hierarchical structure approach to MultiSensor Information Fusion

    SciTech Connect

    Maren, A.J.; Pap, R.M.; Harston, C.T.

    1989-12-31

    A major problem with image-based MultiSensor Information Fusion (MSIF) is establishing the level of processing at which information should be fused. Current methodologies, whether based on fusion at the pixel, segment/feature, or symbolic levels, are each inadequate for robust MSIF. Pixel-level fusion has problems with coregistration of the images or data. Attempts to fuse information using the features of segmented images or data relies an a presumed similarity between the segmentation characteristics of each image or data stream. Symbolic-level fusion requires too much advance processing to be useful, as we have seen in automatic target recognition tasks. Image-based MSIF systems need to operate in real-time, must perform fusion using a variety of sensor types, and should be effective across a wide range of operating conditions or deployment environments. We address this problem through developing a new representation level which facilitates matching and information fusion. The Hierarchical Scene Structure (HSS) representation, created using a multilayer, cooperative/competitive neural network, meets this need. The MSS is intermediate between a pixel-based representation and a scene interpretation representation, and represents the perceptual organization of an image. Fused HSSs will incorporate information from multiple sensors. Their knowledge-rich structure aids top-down scene interpretation via both model matching and knowledge-based,region interpretation.

  18. A hierarchical structure approach to MultiSensor Information Fusion

    SciTech Connect

    Maren, A.J. . Space Inst.); Pap, R.M.; Harston, C.T. )

    1989-01-01

    A major problem with image-based MultiSensor Information Fusion (MSIF) is establishing the level of processing at which information should be fused. Current methodologies, whether based on fusion at the pixel, segment/feature, or symbolic levels, are each inadequate for robust MSIF. Pixel-level fusion has problems with coregistration of the images or data. Attempts to fuse information using the features of segmented images or data relies an a presumed similarity between the segmentation characteristics of each image or data stream. Symbolic-level fusion requires too much advance processing to be useful, as we have seen in automatic target recognition tasks. Image-based MSIF systems need to operate in real-time, must perform fusion using a variety of sensor types, and should be effective across a wide range of operating conditions or deployment environments. We address this problem through developing a new representation level which facilitates matching and information fusion. The Hierarchical Scene Structure (HSS) representation, created using a multilayer, cooperative/competitive neural network, meets this need. The MSS is intermediate between a pixel-based representation and a scene interpretation representation, and represents the perceptual organization of an image. Fused HSSs will incorporate information from multiple sensors. Their knowledge-rich structure aids top-down scene interpretation via both model matching and knowledge-based,region interpretation.

  19. MPOD: A Material Property Open Database linked to structural information

    NASA Astrophysics Data System (ADS)

    Pepponi, Giancarlo; Gražulis, Saulius; Chateigner, Daniel

    2012-08-01

    Inspired by the Crystallography Open Database (COD), the Material Properties Open Database (MPOD) was given birth. MPOD aims at collecting and making publicly available at no charge tensorial properties (including scalar properties) of phases and linking such properties to structural information of the COD when available. MPOD files are written with the STAR file syntax, used and developed for the Crystallographic Information Files. A dictionary containing new definitions has been written according to the Dictionary Definition Language 1, although some tricks were adopted to allow for multiple entries still avoiding ambiguousness. The initial set includes mechanical properties, elastic stiffness and compliance, internal friction; electrical properties, resistivity, dielectric permittivity and stiffness, thermodynamic properties, heat capacity, thermal conductivity, diffusivity and expansion; electromechanical properties, piezoelectricity, electrostriction, electromechanical coupling; optical properties; piezooptic and photoelastic properties; superconducting properties, critical fields, penetration and coherence lengths. Properties are reported in MPOD files where the original published paper containing the data is cited and structural and experimental information is also given. One MPOD file contains information relative to only one publication and one phase. The files and the information contained therein can also be consulted on-line at http://www.materialproperties.org.

  20. Evolutionary Optimization of Network Structures using Informative Genotype Tag

    NASA Astrophysics Data System (ADS)

    Ando, Shin; Iba, Hitoshi

    Evolutionary computation has been applied to numerous design tasks, including design of electric circuits, neural networks, and genetic circuits. Though it is a very effective solution for optimizing network structures, genetic algorithm faces many difficulties, often referred to as the permutation problems, when both topologies and the weights of the network are the target of optimization. We propose a new crossover method used in conjunction with a genotype with information tags. The information tags allow GA to recognize and preserve the common structure of parent chromosomes during genetic crossover. The method is implemented along with subpopulating strategies to make the parallel evolution of network topology and weights feasible and efficient. The proposed method is evaluated on a few typical and practical problems, and shows improvement from conventional methodologies and genotypes.

  1. Instruction in information structuring improves Bayesian judgment in intelligence analysts

    PubMed Central

    Mandel, David R.

    2015-01-01

    An experiment was conducted to test the effectiveness of brief instruction in information structuring (i.e., representing and integrating information) for improving the coherence of probability judgments and binary choices among intelligence analysts. Forty-three analysts were presented with comparable sets of Bayesian judgment problems before and immediately after instruction. After instruction, analysts' probability judgments were more coherent (i.e., more additive and compliant with Bayes theorem). Instruction also improved the coherence of binary choices regarding category membership: after instruction, subjects were more likely to invariably choose the category to which they assigned the higher probability of a target's membership. The research provides a rare example of evidence-based validation of effectiveness in instruction to improve the statistical assessment skills of intelligence analysts. Such instruction could also be used to improve the assessment quality of other types of experts who are required to integrate statistical information or make probabilistic assessments. PMID:25904882

  2. Information-driven structural modelling of protein-protein interactions.

    PubMed

    Rodrigues, João P G L M; Karaca, Ezgi; Bonvin, Alexandre M J J

    2015-01-01

    Protein-protein docking aims at predicting the three-dimensional structure of a protein complex starting from the free forms of the individual partners. As assessed in the CAPRI community-wide experiment, the most successful docking algorithms combine pure laws of physics with information derived from various experimental or bioinformatics sources. Of these so-called "information-driven" approaches, HADDOCK stands out as one of the most successful representatives. In this chapter, we briefly summarize which experimental information can be used to drive the docking prediction in HADDOCK, and then focus on the docking protocol itself. We discuss and illustrate with a tutorial example a "classical" protein-protein docking prediction, as well as more recent developments for modelling multi-body systems and large conformational changes. PMID:25330973

  3. Structured information exchange on infectious diseases for prisoners.

    PubMed

    Flühmann, Paul; Wassmer, Max; Schwendimann, René

    2012-07-01

    Infectious diseases such as HIV/AIDS, hepatitis C, and sexually transmitted diseases are more prevalent in prisoners than in the general population. In Western European prisons, inmates have HIV infection rates 25 times higher and hepatitis C infection rates 40 times higher than their national averages. To inform prisoners about the dangers of these diseases, a structured information exchange was developed. In a pre-/post- design with repeated measurement, 21 male prisoners' knowledge of infectious diseases was analyzed. A significant improvement of knowledge (p < .0001) was observed. One striking finding was that knowledge of hepatitis C was clearly lower than that of HIV and that prisoners enrolled in drug substitution programs were significantly better informed about hepatitis C than the other participating prisoners. PMID:22569902

  4. Encoding techniques for complex information structures in connectionist systems

    NASA Technical Reports Server (NTRS)

    Barnden, John; Srinivas, Kankanahalli

    1990-01-01

    Two general information encoding techniques called relative position encoding and pattern similarity association are presented. They are claimed to be a convenient basis for the connectionist implementation of complex, short term information processing of the sort needed in common sense reasoning, semantic/pragmatic interpretation of natural language utterances, and other types of high level cognitive processing. The relationships of the techniques to other connectionist information-structuring methods, and also to methods used in computers, are discussed in detail. The rich inter-relationships of these other connectionist and computer methods are also clarified. The particular, simple forms are discussed that the relative position encoding and pattern similarity association techniques take in the author's own connectionist system, called Conposit, in order to clarify some issues and to provide evidence that the techniques are indeed useful in practice.

  5. RBO Aleph: leveraging novel information sources for protein structure prediction

    PubMed Central

    Mabrouk, Mahmoud; Putz, Ines; Werner, Tim; Schneider, Michael; Neeb, Moritz; Bartels, Philipp; Brock, Oliver

    2015-01-01

    RBO Aleph is a novel protein structure prediction web server for template-based modeling, protein contact prediction and ab initio structure prediction. The server has a strong emphasis on modeling difficult protein targets for which templates cannot be detected. RBO Aleph's unique features are (i) the use of combined evolutionary and physicochemical information to perform residue–residue contact prediction and (ii) leveraging this contact information effectively in conformational space search. RBO Aleph emerged as one of the leading approaches to ab initio protein structure prediction and contact prediction during the most recent Critical Assessment of Protein Structure Prediction experiment (CASP11, 2014). In addition to RBO Aleph's main focus on ab initio modeling, the server also provides state-of-the-art template-based modeling services. Based on template availability, RBO Aleph switches automatically between template-based modeling and ab initio prediction based on the target protein sequence, facilitating use especially for non-expert users. The RBO Aleph web server offers a range of tools for visualization and data analysis, such as the visualization of predicted models, predicted contacts and the estimated prediction error along the model's backbone. The server is accessible at http://compbio.robotics.tu-berlin.de/rbo_aleph/. PMID:25897112

  6. RBO Aleph: leveraging novel information sources for protein structure prediction.

    PubMed

    Mabrouk, Mahmoud; Putz, Ines; Werner, Tim; Schneider, Michael; Neeb, Moritz; Bartels, Philipp; Brock, Oliver

    2015-07-01

    RBO Aleph is a novel protein structure prediction web server for template-based modeling, protein contact prediction and ab initio structure prediction. The server has a strong emphasis on modeling difficult protein targets for which templates cannot be detected. RBO Aleph's unique features are (i) the use of combined evolutionary and physicochemical information to perform residue-residue contact prediction and (ii) leveraging this contact information effectively in conformational space search. RBO Aleph emerged as one of the leading approaches to ab initio protein structure prediction and contact prediction during the most recent Critical Assessment of Protein Structure Prediction experiment (CASP11, 2014). In addition to RBO Aleph's main focus on ab initio modeling, the server also provides state-of-the-art template-based modeling services. Based on template availability, RBO Aleph switches automatically between template-based modeling and ab initio prediction based on the target protein sequence, facilitating use especially for non-expert users. The RBO Aleph web server offers a range of tools for visualization and data analysis, such as the visualization of predicted models, predicted contacts and the estimated prediction error along the model's backbone. The server is accessible at http://compbio.robotics.tu-berlin.de/rbo_aleph/. PMID:25897112

  7. Lost in translation: preclinical studies on 3,4-methylenedioxymethamphetamine provide information on mechanisms of action, but do not allow accurate prediction of adverse events in humans

    PubMed Central

    Green, AR; King, MV; Shortall, SE; Fone, KCF

    2012-01-01

    3,4-Methylenedioxymethamphetamine (MDMA) induces both acute adverse effects and long-term neurotoxic loss of brain 5-HT neurones in laboratory animals. However, when choosing doses, most preclinical studies have paid little attention to the pharmacokinetics of the drug in humans or animals. The recreational use of MDMA and current clinical investigations of the drug for therapeutic purposes demand better translational pharmacology to allow accurate risk assessment of its ability to induce adverse events. Recent pharmacokinetic studies on MDMA in animals and humans are reviewed and indicate that the risks following MDMA ingestion should be re-evaluated. Acute behavioural and body temperature changes result from rapid MDMA-induced monoamine release, whereas long-term neurotoxicity is primarily caused by metabolites of the drug. Therefore acute physiological changes in humans are fairly accurately mimicked in animals by appropriate dosing, although allometric dosing calculations have little value. Long-term changes require MDMA to be metabolized in a similar manner in experimental animals and humans. However, the rate of metabolism of MDMA and its major metabolites is slower in humans than rats or monkeys, potentially allowing endogenous neuroprotective mechanisms to function in a species specific manner. Furthermore acute hyperthermia in humans probably limits the chance of recreational users ingesting sufficient MDMA to produce neurotoxicity, unlike in the rat. MDMA also inhibits the major enzyme responsible for its metabolism in humans thereby also assisting in preventing neurotoxicity. These observations question whether MDMA alone produces long-term 5-HT neurotoxicity in human brain, although when taken in combination with other recreational drugs it may induce neurotoxicity. LINKED ARTICLES This article is commented on by Parrott, pp. 1518–1520 of this issue. To view this commentary visit http://dx.doi.org/10.1111/j.1476-5381.2012.01941.x and to view the the

  8. Enhancing community detection by using local structural information

    NASA Astrophysics Data System (ADS)

    Xiang, Ju; Hu, Ke; Zhang, Yan; Bao, Mei-Hua; Tang, Liang; Tang, Yan-Ni; Gao, Yuan-Yuan; Li, Jian-Ming; Chen, Benyan; Hu, Jing-Bo

    2016-03-01

    Many real-world networks, such as gene networks, protein-protein interaction networks and metabolic networks, exhibit community structures, meaning the existence of groups of densely connected vertices in the networks. Many local similarity measures in the networks are closely related to the concept of the community structures, and may have a positive effect on community detection in the networks. Here, various local similarity measures are used to extract local structural information, which is then applied to community detection in the networks by using the edge-reweighting strategy. The effect of the local similarity measures on community detection is carefully investigated and compared in various networks. The experimental results show that the local similarity measures are crucial for the improvement of community detection methods, while the positive effect of the local similarity measures is closely related to the networks under study and applied community detection methods.

  9. Register of experts for information on mechanics of structural failure

    NASA Technical Reports Server (NTRS)

    Carpenter, J. L., Jr.; Stuhrke, W. F.

    1975-01-01

    This register is comprised of a list of approximately 300 experts from approximately 90 organizations who have published results of theoretical and/or experimental research related to six problem areas in the mechanics of structural failure: (1) life prediction for structural materials, (2) fracture toughness testing, (3) fracture mechanics analysis; (4) hydrogen embrittlement; (5) protective coatings; and (6) composite materials. The criteria for the selection of names for the register are recent contributions to the literature, participation in or support of relevant research programs, and referral by peers. Each author included is listed by organizational affiliation, address, and principal field of expertise. The purpose of the register is to present, in easy reference form, sources for dependable information regarding failure modes and mechanisms of aerospace structures. The register includes two indexes; an alphabetical listing of the experts and an alphabetical listing of the organizations with whom they are affiliated.

  10. Student Information Systems Demystified: The Increasing Demand for Accurate, Timely Data Means Schools and Districts Are Relying Heavily on SIS Technologies

    ERIC Educational Resources Information Center

    McIntire, Todd

    2004-01-01

    Student information systems, one of the first applications of computer technology in education, are undergoing a significant transition yet again. The first major shift in SIS technologies occurred about 15 years ago when they evolved from mainframe programs to client-server solutions. Now, vendors across the board are offering centralized…

  11. Structure-informed insights for NLR functioning in plant immunity.

    PubMed

    Sukarta, Octavina C A; Slootweg, Erik J; Goverse, Aska

    2016-08-01

    To respond to foreign invaders, plants have evolved a cell autonomous multilayered immune system consisting of extra- and intracellular immune receptors. Nucleotide binding and oligomerization domain (NOD)-like receptors (NLRs) mediate recognition of pathogen effectors inside the cell and trigger a host specific defense response, often involving controlled cell death. NLRs consist of a central nucleotide-binding domain, which is flanked by an N-terminal CC or TIR domain and a C-terminal leucine-rich repeat domain (LRR). These multidomain proteins function as a molecular switch and their activity is tightly controlled by intra and inter-molecular interactions. In contrast to metazoan NLRs, the structural basis underlying NLR functioning as a pathogen sensor and activator of immune responses in plants is largely unknown. However, the first crystal structures of a number of plant NLR domains were recently obtained. In addition, biochemical and structure-informed analyses revealed novel insights in the cooperation between NLR domains and the formation of pre- and post activation complexes, including the coordinated activity of NLR pairs as pathogen sensor and executor of immune responses. Moreover, the discovery of novel integrated domains underscores the structural diversity of NLRs and provides alternative models for how these immune receptors function in plants. In this review, we will highlight these recent advances to provide novel insights in the structural, biochemical and molecular aspects involved in plant NLR functioning. PMID:27208725

  12. Microwave imaging of the breast with incorporated structural information

    NASA Astrophysics Data System (ADS)

    Golnabi, Amir H.; Meaney, Paul M.; Geimer, Shireen D.; Paulsen, Keith D.

    2010-03-01

    Microwave imaging for biomedical applications, especially for early detection of breast cancer and effective treatment monitoring, has attracted increasing interest in last several decades. This fact is due to the high contrast between the dielectric properties of the normal and malignant breast tissues at microwave frequencies ranging from high megahertz to low gigahertz. The available range of dielectric properties for different soft tissue can provide considerable functional information about tissue health. Nonetheless, one of the limiting weaknesses of microwave imaging is, unlike that for conventional modalities such as X-ray CT or MRI, it cannot inherently provide high-resolution images. The conventional modalities can produce highly resolved anatomical information but often cannot provide the functional information required for diagnoses. We have developed a soft prior regularization strategy that can incorporate the prior anatomical information from X-ray CT, MR or other sources, and use it in a way to exploit the resolution of these images while also retaining the functional nature of the microwave images. The anatomical information is first used to create an imaging zone mesh, which segments separate internal substructures, and an associated weighting matrix that numerically groups the values of closely related nodes within the mesh. This information is subsequently used as a regularizing term for the Gauss-Newton reconstruction algorithm. This approach exploits existing technology in a systematic way without making potentially biased assumptions about the properties of visible structures. In this paper we continue our initial investigation on this matter with a series of breast-shaped simulation and phantom experiments.

  13. An Informationally Structured Room for Robotic Assistance †

    PubMed Central

    Tsuji, Tokuo; Mozos, Oscar Martinez; Chae, Hyunuk; Pyo, Yoonseok; Kusaka, Kazuya; Hasegawa, Tsutomu; Morooka, Ken'ichi; Kurazume, Ryo

    2015-01-01

    The application of assistive technologies for elderly people is one of the most promising and interesting scenarios for intelligent technologies in the present and near future. Moreover, the improvement of the quality of life for the elderly is one of the first priorities in modern countries and societies. In this work, we present an informationally structured room that is aimed at supporting the daily life activities of elderly people. This room integrates different sensor modalities in a natural and non-invasive way inside the environment. The information gathered by the sensors is processed and sent to a centralized management system, which makes it available to a service robot assisting the people. One important restriction of our intelligent room is reducing as much as possible any interference with daily activities. Finally, this paper presents several experiments and situations using our intelligent environment in cooperation with our service robot. PMID:25912347

  14. Predicate argument structure frames for modeling information in operative notes.

    PubMed

    Wang, Yan; Pakhomov, Serguei; Melton, Genevieve B

    2013-01-01

    The rich information about surgical procedures contained in operative notes is a valuable data source for improving the clinical evidence base and clinical research. In this study, we propose a set of Predicate Argument Structure (PAS) frames for surgical action verbs to assist in the creation of an information extraction (IE) system to automatically extract details about the techniques, equipment, and operative steps from operative notes. We created PropBank style PAS frames for the 30 top surgical action verbs based on examination of randomly selected sample sentences from 3,000 Laparoscopic Cholecystectomy notes. To assess completeness of the PAS frames to represent usage of same action verbs, we evaluated the PAS frames created on sample sentences from operative notes of 6 other gastrointestinal surgical procedures. Our results showed that the PAS frames created with one type of surgery can successfully denote the usage of the same verbs in operative notes of broader surgical categories. PMID:23920664

  15. Structural segmentation for multimedia content-based information retrieval

    NASA Astrophysics Data System (ADS)

    Carli, Marco; Degli Esposti, Alberto; Micarelli, Alessandro; Neri, Alessandro

    2001-12-01

    In this contribution we propose a novel semantic-based architecture to manage multimedia data. We propose an innovatory approach, introducing an abstraction level to study the relationships among the low level attributes, as color, motion, in a systematic way, before the visual image content estimation. Aim of this analysis is to unify the descriptors information and to gather them into structures that we call over-regions, which represent particular configurations of the objects to be recognized. This step will allow for the higher abstraction level effective object-based or event-based image recognition. The case-based reasoning paradigm is used in our approach for the high level analysis.

  16. Register of experts for information on mechanics of structural failure

    NASA Technical Reports Server (NTRS)

    Carpenter, J. L., Jr.; Moya, N.

    1973-01-01

    A list of approximately 150 experts from approximately 60 organizations who have published results of theoretical and/or experimental research related to six problem areas in the mechanics of structural failure is presented. Each author included is listed by organizational affiliation, address and principal field of expertise. The initial criteria for the selection of names for the register are recent contributions to the literature, participation in or support of relevant research programs, and referral by peers. The purpose of the register is to present, in easy reference form, sources for dependable information regarding failure modes and mechanisms of aerospace structures. The Register includes two indexes: an alphabetical listing of the experts and an alphabetical listing of the organizations with whom they are affiliated.

  17. Method to find community structures based on information centrality

    NASA Astrophysics Data System (ADS)

    Fortunato, Santo; Latora, Vito; Marchiori, Massimo

    2004-11-01

    Community structures are an important feature of many social, biological, and technological networks. Here we study a variation on the method for detecting such communities proposed by Girvan and Newman and based on the idea of using centrality measures to define the community boundaries [M. Girvan and M. E. J. Newman, Proc. Natl. Acad. Sci. U.S.A. 99, 7821 (2002)]. We develop an algorithm of hierarchical clustering that consists in finding and removing iteratively the edge with the highest information centrality. We test the algorithm on computer generated and real-world networks whose community structure is already known or has been studied by means of other methods. We show that our algorithm, although it runs to completion in a time O(n4) , is very effective especially when the communities are very mixed and hardly detectable by the other methods.

  18. A Framework for Preliminary Design of Aircraft Structures Based on Process Information. Part 1

    NASA Technical Reports Server (NTRS)

    Rais-Rohani, Masoud

    1998-01-01

    This report discusses the general framework and development of a computational tool for preliminary design of aircraft structures based on process information. The described methodology is suitable for multidisciplinary design optimization (MDO) activities associated with integrated product and process development (IPPD). The framework consists of three parts: (1) product and process definitions; (2) engineering synthesis, and (3) optimization. The product and process definitions are part of input information provided by the design team. The backbone of the system is its ability to analyze a given structural design for performance as well as manufacturability and cost assessment. The system uses a database on material systems and manufacturing processes. Based on the identified set of design variables and an objective function, the system is capable of performing optimization subject to manufacturability, cost, and performance constraints. The accuracy of the manufacturability measures and cost models discussed here depend largely on the available data on specific methods of manufacture and assembly and associated labor requirements. As such, our focus in this research has been on the methodology itself and not so much on its accurate implementation in an industrial setting. A three-tier approach is presented for an IPPD-MDO based design of aircraft structures. The variable-complexity cost estimation methodology and an approach for integrating manufacturing cost assessment into design process are also discussed. This report is presented in two parts. In the first part, the design methodology is presented, and the computational design tool is described. In the second part, a prototype model of the preliminary design Tool for Aircraft Structures based on Process Information (TASPI) is described. Part two also contains an example problem that applies the methodology described here for evaluation of six different design concepts for a wing spar.

  19. A more accurate relocation of the 2013 M s7.0 Lushan, Sichuan, China, earthquake sequence, and the seismogenic structure analysis

    NASA Astrophysics Data System (ADS)

    Long, F.; Wen, X. Z.; Ruan, X.; Zhao, M.; Yi, G. X.

    2015-07-01

    We use a combined earthquake location technique to relocate the M s7.0 Lushan, Sichuan, China, earthquake sequence of April 20, 2013. A stepwise approach, employing three existing location methods (the HYPOINVERSE method, the Minimum 1-D model, and the Double Difference method), is used to improve location precision by iteratively revising the velocity model station corrections, and hypocenter relocations throughout the process. Our stepwise approach has significantly improved the location precision of the Lushan earthquake sequence, yielding hypocenter locations with final errors of 359, 309, and 605 m in the E-W, N-S, and vertical directions, respectively, with average travel time residuals of 0.12 s. Furthermore, we analyzed the seismogenic structure surrounding the Lushan earthquake sequence by combining the results of the relocated hypocenter distribution with new focal mechanism solutions and information from regional geological and geophysical investigations. From our analysis, we conclude that the vast majority of the aftershocks of the Lushan earthquake sequence occurred at depths of 6-9 km, near the front of the southwestern segment of the NE-trending Longmenshan fault zone. Densely aligned hypocenters clearly suggest that the seismogenic structure of the mainshock consists of a set of basal thrust faults dipping to the NW at 40-50°, at a ramp of the deep basal décollement-thrust system at depths of 7-18 km. Focal mechanism solutions suggest that the seismogenic faults have produced almost pure thrusting. At least one SE-dipping back-thrust is also observed within the basement, as indicated by the hypocenter relocations, which points to either a secondary rupture plane during the mainshock or a plane of aftershock slips. A small number of minor events in the Lushan sequence are located at depths of 0-6 km, with a distribution suggesting that the three NE-trending faults with surface traces running through or passing close to the aftershock area are

  20. Genotyping by sequencing resolves shallow population structure to inform conservation of Chinook salmon (Oncorhynchus tshawytscha)

    PubMed Central

    Larson, Wesley A; Seeb, Lisa W; Everett, Meredith V; Waples, Ryan K; Templin, William D; Seeb, James E

    2014-01-01

    Recent advances in population genomics have made it possible to detect previously unidentified structure, obtain more accurate estimates of demographic parameters, and explore adaptive divergence, potentially revolutionizing the way genetic data are used to manage wild populations. Here, we identified 10 944 single-nucleotide polymorphisms using restriction-site-associated DNA (RAD) sequencing to explore population structure, demography, and adaptive divergence in five populations of Chinook salmon (Oncorhynchus tshawytscha) from western Alaska. Patterns of population structure were similar to those of past studies, but our ability to assign individuals back to their region of origin was greatly improved (>90% accuracy for all populations). We also calculated effective size with and without removing physically linked loci identified from a linkage map, a novel method for nonmodel organisms. Estimates of effective size were generally above 1000 and were biased downward when physically linked loci were not removed. Outlier tests based on genetic differentiation identified 733 loci and three genomic regions under putative selection. These markers and genomic regions are excellent candidates for future research and can be used to create high-resolution panels for genetic monitoring and population assignment. This work demonstrates the utility of genomic data to inform conservation in highly exploited species with shallow population structure. PMID:24665338

  1. Genotyping by sequencing resolves shallow population structure to inform conservation of Chinook salmon (Oncorhynchus tshawytscha).

    PubMed

    Larson, Wesley A; Seeb, Lisa W; Everett, Meredith V; Waples, Ryan K; Templin, William D; Seeb, James E

    2014-03-01

    Recent advances in population genomics have made it possible to detect previously unidentified structure, obtain more accurate estimates of demographic parameters, and explore adaptive divergence, potentially revolutionizing the way genetic data are used to manage wild populations. Here, we identified 10 944 single-nucleotide polymorphisms using restriction-site-associated DNA (RAD) sequencing to explore population structure, demography, and adaptive divergence in five populations of Chinook salmon (Oncorhynchus tshawytscha) from western Alaska. Patterns of population structure were similar to those of past studies, but our ability to assign individuals back to their region of origin was greatly improved (>90% accuracy for all populations). We also calculated effective size with and without removing physically linked loci identified from a linkage map, a novel method for nonmodel organisms. Estimates of effective size were generally above 1000 and were biased downward when physically linked loci were not removed. Outlier tests based on genetic differentiation identified 733 loci and three genomic regions under putative selection. These markers and genomic regions are excellent candidates for future research and can be used to create high-resolution panels for genetic monitoring and population assignment. This work demonstrates the utility of genomic data to inform conservation in highly exploited species with shallow population structure. PMID:24665338

  2. Grading More Accurately

    ERIC Educational Resources Information Center

    Rom, Mark Carl

    2011-01-01

    Grades matter. College grading systems, however, are often ad hoc and prone to mistakes. This essay focuses on one factor that contributes to high-quality grading systems: grading accuracy (or "efficiency"). I proceed in several steps. First, I discuss the elements of "efficient" (i.e., accurate) grading. Next, I present analytical results…

  3. May Auger electron spectroscopy provide surface structural information?

    NASA Astrophysics Data System (ADS)

    Alonso, M.; Soria, F.

    1986-12-01

    Quantitative analysis of Auger electron spectroscopy peak energies, lineshapes and heights allows to determine the chemical composition of the surface layer, and in binary (111) semiconductors even the composition of the outermost surface bilayer, if the composition of a standard surface is known. Surface structural information can also be obtained by the interaction of these surfaces with some gases used as markers, when the gas absorption proceeds by an over/underlayer mechanism, as it happens in the initial stages of the interaction of oxygen with differently prepared GaAs(111) surfaces. Thus, we have been able to confirm the structure of the (111) 2 × 2 Ga surface, and to determine the oxygen absorption sites and occupation sequence, by comparison of the experimental intensities with calculations which model the surface structure and absorption sites. This formalism has also been applied to ( overline1overline1overline1) 1 × 1 facetted surfaces, where very different absorption behaviour is seen for surfaces prepared at different ion energies, but annealed at the same temperature.

  4. Remote monitoring of instrumented structures using the Internet information superhighway

    NASA Astrophysics Data System (ADS)

    Fuhr, Peter L.; Huston, Dryver R.; Ambrose, Timothy P.

    1994-09-01

    The requirements of sensor monitoring associated with instrumented civil structures poses potential logistical constraints on manpower, training, and costs. The need for frequent or even continuous data monitoring places potentially severe constraints on overall system performance given real-world factors such as available manpower, geographic separation of the instrumented structures, and data archiving as well as the training and cost issues. While the pool of available low wage, moderate skill workers available to the authors is sizable (undergraduate engineering students), the level of performance of such workers is quite variable leading to data acquisition integrity and continuity issues - matters that are not acceptable in the practical field implementation of such developed systems. In the case of acquiring data from the numerous sensors within the civil structures which the authors have instrumented (e.g., a multistory building, roadway/railway bridges, and a hydroelectric dam), we have found that many of these concerns may be alleviated through the use of an automated data acquisition system which archives the acquired information in an electronic location remotely accessible through the Internet global computer network. It is therefore a possible for the data monitoring to be performed at a remote location with the only requirements for data acquisition being Internet accessibility. A description of the developed scheme is presented as well as guiding philosophies.

  5. The Generalization of Mutual Information as the Information between a Set of Variables: The Information Correlation Function Hierarchy and the Information Structure of Multi-Agent Systems

    NASA Technical Reports Server (NTRS)

    Wolf, David R.

    2004-01-01

    The topic of this paper is a hierarchy of information-like functions, here named the information correlation functions, where each function of the hierarchy may be thought of as the information between the variables it depends upon. The information correlation functions are particularly suited to the description of the emergence of complex behaviors due to many- body or many-agent processes. They are particularly well suited to the quantification of the decomposition of the information carried among a set of variables or agents, and its subsets. In more graphical language, they provide the information theoretic basis for understanding the synergistic and non-synergistic components of a system, and as such should serve as a forceful toolkit for the analysis of the complexity structure of complex many agent systems. The information correlation functions are the natural generalization to an arbitrary number of sets of variables of the sequence starting with the entropy function (one set of variables) and the mutual information function (two sets). We start by describing the traditional measures of information (entropy) and mutual information.

  6. Accurate monotone cubic interpolation

    NASA Technical Reports Server (NTRS)

    Huynh, Hung T.

    1991-01-01

    Monotone piecewise cubic interpolants are simple and effective. They are generally third-order accurate, except near strict local extrema where accuracy degenerates to second-order due to the monotonicity constraint. Algorithms for piecewise cubic interpolants, which preserve monotonicity as well as uniform third and fourth-order accuracy are presented. The gain of accuracy is obtained by relaxing the monotonicity constraint in a geometric framework in which the median function plays a crucial role.

  7. Accurate Finite Difference Algorithms

    NASA Technical Reports Server (NTRS)

    Goodrich, John W.

    1996-01-01

    Two families of finite difference algorithms for computational aeroacoustics are presented and compared. All of the algorithms are single step explicit methods, they have the same order of accuracy in both space and time, with examples up to eleventh order, and they have multidimensional extensions. One of the algorithm families has spectral like high resolution. Propagation with high order and high resolution algorithms can produce accurate results after O(10(exp 6)) periods of propagation with eight grid points per wavelength.

  8. Quantitative structural information from single-molecule FRET.

    PubMed

    Beckers, M; Drechsler, F; Eilert, T; Nagy, J; Michaelis, J

    2015-01-01

    Single-molecule studies can be used to study biological processes directly and in real-time. In particular, the fluorescence energy transfer between reporter dye molecules attached to specific sites on macromolecular complexes can be used to infer distance information. When several measurements are combined, the information can be used to determine the position and conformation of certain domains with respect to the complex. However, data analysis schemes that include all experimental uncertainties are highly complex, and the outcome depends on assumptions about the state of the dye molecules. Here, we present a new analysis algorithm using Bayesian parameter estimation based on Markov Chain Monte Carlo sampling and parallel tempering termed Fast-NPS that can analyse large smFRET networks in a relatively short time and yields the position of the dye molecules together with their respective uncertainties. Moreover, we show what effects different assumptions about the dye molecules have on the outcome. We discuss the possibilities and pitfalls in structure determination based on smFRET using experimental data for an archaeal transcription pre-initiation complex, whose architecture has recently been unravelled by smFRET measurements. PMID:26407323

  9. DNA information: from digital code to analogue structure.

    PubMed

    Travers, A A; Muskhelishvili, G; Thompson, J M T

    2012-06-28

    The digital linear coding carried by the base pairs in the DNA double helix is now known to have an important component that acts by altering, along its length, the natural shape and stiffness of the molecule. In this way, one region of DNA is structurally distinguished from another, constituting an additional form of encoded information manifest in three-dimensional space. These shape and stiffness variations help in guiding and facilitating the DNA during its three-dimensional spatial interactions. Such interactions with itself allow communication between genes and enhanced wrapping and histone-octamer binding within the nucleosome core particle. Meanwhile, interactions with proteins can have a reduced entropic binding penalty owing to advantageous sequence-dependent bending anisotropy. Sequence periodicity within the DNA, giving a corresponding structural periodicity of shape and stiffness, also influences the supercoiling of the molecule, which, in turn, plays an important facilitating role. In effect, the super-helical density acts as an analogue regulatory mode in contrast to the more commonly acknowledged purely digital mode. Many of these ideas are still poorly understood, and represent a fundamental and outstanding biological question. This review gives an overview of very recent developments, and hopefully identifies promising future lines of enquiry. PMID:22615471

  10. Matrix structure for information-driven polarimeter design

    NASA Astrophysics Data System (ADS)

    Alenin, Andrey S.

    Estimating the polarization of light has been shown to have merit in a wide variety of applications between UV and LWIR wavelengths. These tasks include target identification, estimation of atmospheric aerosol properties, biomedical and other applications. In all of these applications, polarization sensing has been shown to assist in discrimination ability; however, due to the nature of many phenomena, it is difficult to add polarization sensing everywhere. The goal of this dissertation is to decrease the associated penalties of using polarimetry, and thereby broaden its applicability to other areas. First, the class of channeled polarimeter systems is generalized to relate the Fourier domains of applied modulations to the resulting information channels. The quality of reconstruction is maximized by virtue of using linear system manipulations rather than arithmetic derived by hand, while revealing system properties that allow for immediate performance estimation. Besides identifying optimal systems in terms of equally weighted variance (EWV), a way to redistribute the error between all the information channels is presented. The result of this development often leads to superficial changes that can improve signal-to-noise-ration (SNR) by up to a factor of three compared to existing designs in the literature. Second, the class of partial Mueller maitrx polarimeters (pMMPs) is inspected in regards to their capacity to match the level of discrimination performance achieved by full systems. The concepts of structured decomposition and the reconstructables matrix are developed to provide insight into Mueller subspace coverage of pMMPs, while yielding a pMMP basis that allows the formation of ten classes of pMMP systems. A method for evaluating such systems while considering a multi-objective optimization of noise resilience and space coverage is provided. An example is presented for which the number of measurements was reduced to half. Third, the novel developments

  11. Syntax Encodes Information Structure: Evidence from On-Line Reading Comprehension

    ERIC Educational Resources Information Center

    Brown, Meredith; Savova, Virginia; Gibson, Edward

    2012-01-01

    Although sentences are thought to be generally easier to process when given information precedes new information, closer examination reveals that these preferences only manifest within some syntactic structures. Here, we examine the consequences of the relative ordering of given and new information ("information structure") for the on-line…

  12. Quantitative Assessment of Protein Structural Models by Comparison of H/D Exchange MS Data with Exchange Behavior Accurately Predicted by DXCOREX

    NASA Astrophysics Data System (ADS)

    Liu, Tong; Pantazatos, Dennis; Li, Sheng; Hamuro, Yoshitomo; Hilser, Vincent J.; Woods, Virgil L.

    2012-01-01

    Peptide amide hydrogen/deuterium exchange mass spectrometry (DXMS) data are often used to qualitatively support models for protein structure. We have developed and validated a method (DXCOREX) by which exchange data can be used to quantitatively assess the accuracy of three-dimensional (3-D) models of protein structure. The method utilizes the COREX algorithm to predict a protein's amide hydrogen exchange rates by reference to a hypothesized structure, and these values are used to generate a virtual data set (deuteron incorporation per peptide) that can be quantitatively compared with the deuteration level of the peptide probes measured by hydrogen exchange experimentation. The accuracy of DXCOREX was established in studies performed with 13 proteins for which both high-resolution structures and experimental data were available. The DXCOREX-calculated and experimental data for each protein was highly correlated. We then employed correlation analysis of DXCOREX-calculated versus DXMS experimental data to assess the accuracy of a recently proposed structural model for the catalytic domain of a Ca2+-independent phospholipase A2. The model's calculated exchange behavior was highly correlated with the experimental exchange results available for the protein, supporting the accuracy of the proposed model. This method of analysis will substantially increase the precision with which experimental hydrogen exchange data can help decipher challenging questions regarding protein structure and dynamics.

  13. Identification of isolated structural damage from incomplete spectrum information using l1-norm minimization

    NASA Astrophysics Data System (ADS)

    Hernandez, Eric M.

    2014-05-01

    The objective of this paper is to provide a new theoretical basis to identify localized damage in structures using incomplete modal information, such as a subset of the spectrum. The paper expands upon well-established ideas from sensitivity-based model updating and offers a new perspective on the problem by using l1 norm minimization to solve the inverse problem. It is shown that in contrast with the more traditional l2 (Euclidean) norm minimization, the proposed l1 norm minimization approach enables accurate examination of a set of potentially damaged locations significantly larger than the subset of the spectrum used in the formulation of the sensitivity matrix. The main prerequisite is that the damage must be sparse, i.e. occur in a small portion of the domain, no other information regarding the damage is required. The computational effort necessary to solve the l1 optimization is larger than in traditional Euclidean norm minimization and requires the use of convex optimization methods. However, given the results that can be obtained, the computational effort is justified.

  14. Toward Accessing Spatial Structure from Building Information Models

    NASA Astrophysics Data System (ADS)

    Schultz, C.; Bhatt, M.

    2011-08-01

    Data about building designs and layouts is becoming increasingly more readily available. In the near future, service personal (such as maintenance staff or emergency rescue workers) arriving at a building site will have immediate real-time access to enormous amounts of data relating to structural properties, utilities, materials, temperature, and so on. The critical problem for users is the taxing and error prone task of interpreting such a large body of facts in order to extract salient information. This is necessary for comprehending a situation and deciding on a plan of action, and is a particularly serious issue in time-critical and safety-critical activities such as firefighting. Current unifying building models such as the Industry Foundation Classes (IFC), while being comprehensive, do not directly provide data structures that focus on spatial reasoning and spatial modalities that are required for high-level analytical tasks. The aim of the research presented in this paper is to provide computational tools for higher level querying and reasoning that shift the cognitive burden of dealing with enormous amounts of data away from the user. The user can then spend more energy and time in planning and decision making in order to accomplish the tasks at hand. We present an overview of our framework that provides users with an enhanced model of "built-up space". In order to test our approach using realistic design data (in terms of both scale and the nature of the building models) we describe how our system interfaces with IFC, and we conduct timing experiments to determine the practicality of our approach. We discuss general computational approaches for deriving higher-level spatial modalities by focusing on the example of route graphs. Finally, we present a firefighting scenario with alternative route graphs to motivate the application of our framework.

  15. Accurate measurement of time

    NASA Astrophysics Data System (ADS)

    Itano, Wayne M.; Ramsey, Norman F.

    1993-07-01

    The paper discusses current methods for accurate measurements of time by conventional atomic clocks, with particular attention given to the principles of operation of atomic-beam frequency standards, atomic hydrogen masers, and atomic fountain and to the potential use of strings of trapped mercury ions as a time device more stable than conventional atomic clocks. The areas of application of the ultraprecise and ultrastable time-measuring devices that tax the capacity of modern atomic clocks include radio astronomy and tests of relativity. The paper also discusses practical applications of ultraprecise clocks, such as navigation of space vehicles and pinpointing the exact position of ships and other objects on earth using the GPS.

  16. FILMPAR: A parallel algorithm designed for the efficient and accurate computation of thin film flow on functional surfaces containing micro-structure

    NASA Astrophysics Data System (ADS)

    Lee, Y. C.; Thompson, H. M.; Gaskell, P. H.

    2009-12-01

    , industrial and physical applications. However, despite recent modelling advances, the accurate numerical solution of the equations governing such problems is still at a relatively early stage. Indeed, recent studies employing a simplifying long-wave approximation have shown that highly efficient numerical methods are necessary to solve the resulting lubrication equations in order to achieve the level of grid resolution required to accurately capture the effects of micro- and nano-scale topographical features. Solution method: A portable parallel multigrid algorithm has been developed for the above purpose, for the particular case of flow over submerged topographical features. Within the multigrid framework adopted, a W-cycle is used to accelerate convergence in respect of the time dependent nature of the problem, with relaxation sweeps performed using a fixed number of pre- and post-Red-Black Gauss-Seidel Newton iterations. In addition, the algorithm incorporates automatic adaptive time-stepping to avoid the computational expense associated with repeated time-step failure. Running time: 1.31 minutes using 128 processors on BlueGene/P with a problem size of over 16.7 million mesh points.

  17. Revealing biological information using data structuring and automated learning.

    PubMed

    Mohorianu, Irina; Moulton, Vincent

    2010-11-01

    The intermediary steps between a biological hypothesis, concretized in the input data, and meaningful results, validated using biological experiments, commonly employ bioinformatics tools. Starting with storage of the data and ending with a statistical analysis of the significance of the results, every step in a bioinformatics analysis has been intensively studied and the resulting methods and models patented. This review summarizes the bioinformatics patents that have been developed mainly for the study of genes, and points out the universal applicability of bioinformatics methods to other related studies such as RNA interference. More specifically, we overview the steps undertaken in the majority of bioinformatics analyses, highlighting, for each, various approaches that have been developed to reveal details from different perspectives. First we consider data warehousing, the first task that has to be performed efficiently, optimizing the structure of the database, in order to facilitate both the subsequent steps and the retrieval of information. Next, we review data mining, which occupies the central part of most bioinformatics analyses, presenting patents concerning differential expression, unsupervised and supervised learning. Last, we discuss how networks of interactions of genes or other players in the cell may be created, which help draw biological conclusions and have been described in several patents. PMID:21288193

  18. Accurate electron affinity of Co and fine-structure splittings of C o- via slow-electron velocity-map imaging

    NASA Astrophysics Data System (ADS)

    Chen, Xiaolin; Ning, Chuangang

    2016-05-01

    The high-resolution photoelectron spectra of C o- were obtained via the slow-electron velocity-map imaging method. The electron affinity of cobalt element was determined to be 5341.45 (37 ) c m-1 or 662.256(46) meV. The fine structure of C o- was well resolved. The fine-structure intervals C o-(F34) -C o-(F33) and C o-(F34) -C o-(F32) were found to be 920.9 (6 ) c m-1 and 1550.3 (9 ) c m-1 , respectively. The accuracy was improved by a factor of more than ten with respect to the previous laser photodetachment threshold measurement.

  19. Scaling up the Single Transducer Thickness-Independent Ultrasonic Imaging Method for Accurate Characterization of Microstructural Gradients in Monolithic and Composite Tubular Structures

    NASA Technical Reports Server (NTRS)

    Roth, Don J.; Carney, Dorothy V.; Baaklini, George Y.; Bodis, James R.; Rauser, Richard W.

    1998-01-01

    Ultrasonic velocity/time-of-flight imaging that uses back surface reflections to gauge volumetric material quality is highly suited for quantitative characterization of microstructural gradients including those due to pore fraction, density, fiber fraction, and chemical composition variations. However, a weakness of conventional pulse-echo ultrasonic velocity/time-of-flight imaging is that the image shows the effects of thickness as well as microstructural variations unless the part is uniformly thick. This limits this imaging method's usefulness in practical applications. Prior studies have described a pulse-echo time-of-flight-based ultrasonic imaging method that requires using a single transducer in combination with a reflector plate placed behind samples that eliminates the effect of thickness variation in the image. In those studies, this method was successful at isolating ultrasonic variations due to material microstructure in plate-like samples of silicon nitride, metal matrix composite, and polymer matrix composite. In this study, the method is engineered for inspection of more complex-shaped structures-those having (hollow) tubular/curved geometry. The experimental inspection technique and results are described as applied to (1) monolithic mullite ceramic and polymer matrix composite 'proof-of-concept' tubular structures that contain machined patches of various depths and (2) as-manufactured monolithic silicon nitride ceramic and silicon carbide/silicon carbide composite tubular structures that might be used in 'real world' applications.

  20. Insights in the electronic structure and redox reaction energy in LiFePO{sub 4} battery material from an accurate Tran-Blaha modified Becke Johnson potential

    SciTech Connect

    Araujo, Rafael B.; Almeida, J. de S; Ferreira da Silva, A.; Ahuja, Rajeev

    2015-09-28

    The main goals of this paper are to investigate the accuracy of the Tran-Blaha modified Becke Johnson (TB-mBJ) potential to predict the electronic structure of lithium iron phosphate and the related redox reaction energy with the lithium deintercalation process. The computed electronic structures show that the TB-mBJ method is able to partially localize Fe-3d electrons in LiFePO{sub 4} and FePO{sub 4} which usually is a problem for the generalized gradient approximation (GGA) due to the self interaction error. The energy band gap is also improved by the TB-mBJ calculations in comparison with the GGA results. It turned out, however, that the redox reaction energy evaluated by the TB-mBJ technique is not in good agreement with the measured one. It is speculated that this disagreement in the computed redox energy and the experimental value is due to the lack of a formal expression to evaluate the exchange and correlation energy. Therefore, the TB-mBJ is an efficient method to improve the prediction of the electronic structures coming form the standard GGA functional in LiFePO{sub 4} and FePO{sub 4}. However, it does not appear to have the same efficiency for evaluating the redox reaction energies for the investigated system.

  1. Insights in the electronic structure and redox reaction energy in LiFePO4 battery material from an accurate Tran-Blaha modified Becke Johnson potential

    NASA Astrophysics Data System (ADS)

    B. Araujo, Rafael; S. de Almeida, J.; Ferreira da Silva, A.; Ahuja, Rajeev

    2015-09-01

    The main goals of this paper are to investigate the accuracy of the Tran-Blaha modified Becke Johnson (TB-mBJ) potential to predict the electronic structure of lithium iron phosphate and the related redox reaction energy with the lithium deintercalation process. The computed electronic structures show that the TB-mBJ method is able to partially localize Fe-3d electrons in LiFePO4 and FePO4 which usually is a problem for the generalized gradient approximation (GGA) due to the self interaction error. The energy band gap is also improved by the TB-mBJ calculations in comparison with the GGA results. It turned out, however, that the redox reaction energy evaluated by the TB-mBJ technique is not in good agreement with the measured one. It is speculated that this disagreement in the computed redox energy and the experimental value is due to the lack of a formal expression to evaluate the exchange and correlation energy. Therefore, the TB-mBJ is an efficient method to improve the prediction of the electronic structures coming form the standard GGA functional in LiFePO4 and FePO4. However, it does not appear to have the same efficiency for evaluating the redox reaction energies for the investigated system.

  2. Information Science: On the Structure of its Problems

    ERIC Educational Resources Information Center

    Kunz, Werner; Rittel, Horst W. J.

    1972-01-01

    Today information science is confronted with three major handicaps: (a) to overcome its preoccupation with scientific and technical information; (b) to strip the eggshells" remaining from its ancestor disciplines; and (c) to find its systems approach." (Author)

  3. Accurate prediction of higher-level electronic structure energies for large databases using neural networks, Hartree-Fock energies, and small subsets of the database

    NASA Astrophysics Data System (ADS)

    Malshe, M.; Pukrittayakamee, A.; Raff, L. M.; Hagan, M.; Bukkapatnam, S.; Komanduri, R.

    2009-09-01

    A novel method is presented that significantly reduces the computational bottleneck of executing high-level, electronic structure calculations of the energies and their gradients for a large database that adequately samples the configuration space of importance for systems containing more than four atoms that are undergoing multiple, simultaneous reactions in several energetically open channels. The basis of the method is the high-degree of correlation that generally exists between the Hartree-Fock (HF) and higher-level electronic structure energies. It is shown that if the input vector to a neural network (NN) includes both the configuration coordinates and the HF energies of a small subset of the database, MP4(SDQ) energies with the same basis set can be predicted for the entire database using only the HF and MP4(SDQ) energies for the small subset and the HF energies for the remainder of the database. The predictive error is shown to be less than or equal to the NN fitting error if a NN is fitted to the entire database of higher-level electronic structure energies. The general method is applied to the computation of MP4(SDQ) energies of 68 308 configurations that comprise the database for the simultaneous, unimolecular decomposition of vinyl bromide into six different reaction channels. The predictive accuracy of the method is investigated by employing successively smaller subsets of the database to train the NN to predict the MP4(SDQ) energies of the remaining configurations of the database. The results indicate that for this system, the subset can be as small as 8% of the total number of configurations in the database without loss of accuracy beyond that expected if a NN is employed to fit the higher-level energies for the entire database. The utilization of this procedure is shown to save about 78% of the total computational time required for the execution of the MP4(SDQ) calculations. The sampling error involved with selection of the subset is shown to be

  4. Accurate and Accidental Empathy.

    ERIC Educational Resources Information Center

    Chandler, Michael

    The author offers two controversial criticisms of what are rapidly becoming standard assessment procedures for the measurement of empathic skill. First, he asserts that assessment procedures which attend exclusively to the accuracy with which subjects are able to characterize other people's feelings provide little or no useful information about…

  5. Information Structure Influences Depth of Syntactic Processing: Event-Related Potential Evidence for the Chomsky Illusion

    PubMed Central

    Wang, Lin; Bastiaansen, Marcel; Yang, Yufang; Hagoort, Peter

    2012-01-01

    Information structure facilitates communication between interlocutors by highlighting relevant information. It has previously been shown that information structure modulates the depth of semantic processing. Here we used event-related potentials to investigate whether information structure can modulate the depth of syntactic processing. In question-answer pairs, subtle (number agreement) or salient (phrase structure) syntactic violations were placed either in focus or out of focus through information structure marking. P600 effects to these violations reflect the depth of syntactic processing. For subtle violations, a P600 effect was observed in the focus condition, but not in the non-focus condition. For salient violations, comparable P600 effects were found in both conditions. These results indicate that information structure can modulate the depth of syntactic processing, but that this effect depends on the salience of the information. When subtle violations are not in focus, they are processed less elaborately. We label this phenomenon the Chomsky illusion. PMID:23110131

  6. A new 3D grid method for accurate electronic structure calculation of polyatomic molecules: The Voronoi-cell finite difference method

    NASA Astrophysics Data System (ADS)

    Son, Sang-Kil; Chu, Shih-I.

    2008-05-01

    We introduce a new computational method on unstructured grids in the three-dimensional (3D) spaces to investigate the electronic structure of polyatomic molecules. The Voronoi-cell finite difference (VFD) method realizes a simple discrete Laplacian operator on unstructured grids based on Voronoi cells and their natural neighbors. The feature of unstructured grids enables us to choose intuitive pictures for an optimal molecular grid system. The new VFD method achieves highly adaptability by the Voronoi-cell diagram and yet simplicity by the finite difference scheme. It has no limitation in local refinement of grids in the vicinity of nuclear positions and provides an explicit expression at each grid without any integration. This method augmented by unstructured molecular grids is suitable for solving the Schr"odinger equation with the realistic 3D Coulomb potentials regardless of symmetry of molecules. For numerical examples, we test accuracies for electronic structures of one-electron polyatomic systems: linear H2^+ and triangular H3^++. We also extend VFD to the density functional theory (DFT) for many-electron polyatomic molecules.

  7. Changes among Israeli Youth Movements: A Structural Analysis Based on Kahane's Code of Informality

    ERIC Educational Resources Information Center

    Cohen, Erik H.

    2015-01-01

    Multi-dimensional data analysis tools are applied to Reuven Kahane's data on the informality of youth organizations, yielding a graphic portrayal of Kahane's code of informality. This structure helps address questions of the whether the eight structural components exhaustively cover the field without redundancy. Further, the structure is used to…

  8. The contribution of visual information to the perception of speech in noise with and without informative temporal fine structure.

    PubMed

    Stacey, Paula C; Kitterick, Pádraig T; Morris, Saffron D; Sumner, Christian J

    2016-06-01

    Understanding what is said in demanding listening situations is assisted greatly by looking at the face of a talker. Previous studies have observed that normal-hearing listeners can benefit from this visual information when a talker's voice is presented in background noise. These benefits have also been observed in quiet listening conditions in cochlear-implant users, whose device does not convey the informative temporal fine structure cues in speech, and when normal-hearing individuals listen to speech processed to remove these informative temporal fine structure cues. The current study (1) characterised the benefits of visual information when listening in background noise; and (2) used sine-wave vocoding to compare the size of the visual benefit when speech is presented with or without informative temporal fine structure. The accuracy with which normal-hearing individuals reported words in spoken sentences was assessed across three experiments. The availability of visual information and informative temporal fine structure cues was varied within and across the experiments. The results showed that visual benefit was observed using open- and closed-set tests of speech perception. The size of the benefit increased when informative temporal fine structure cues were removed. This finding suggests that visual information may play an important role in the ability of cochlear-implant users to understand speech in many everyday situations. Models of audio-visual integration were able to account for the additional benefit of visual information when speech was degraded and suggested that auditory and visual information was being integrated in a similar way in all conditions. The modelling results were consistent with the notion that audio-visual benefit is derived from the optimal combination of auditory and visual sensory cues. PMID:27085797

  9. 75 FR 50772 - Agency Information Collection Activities: Importation Bond Structure

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-08-17

    ... Structure AGENCY: U.S. Customs and Border Protection, Department of Homeland Security. ] ACTION: 60-Day... concerning the: Importation Bond Structure. This request for comment is being made pursuant to the Paperwork...: Title: Importation Bond Structure. OMB Number: 1651-0050. Form Numbers: 301 and 5297. Abstract:...

  10. 78 FR 75576 - Agency Information Collection Activities: Importation Bond Structure

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-12-12

    ... Structure AGENCY: U.S. Customs and Border Protection (CBP), Department of Homeland Security. ACTION: 60-day... Importation Bond Structure. This request for comment is being made pursuant to the Paperwork Reduction Act of... Structure. OMB Number: 1651-0050. Form Number: CBP Forms 301 and 5297. Abstract: Bonds are used to...

  11. The Devil is in the Details: Using X-Ray Computed Tomography to Develop Accurate 3D Grain Characteristics and Bed Structure Metrics for Gravel Bed Rivers

    NASA Astrophysics Data System (ADS)

    Voepel, H.; Hodge, R. A.; Leyland, J.; Sear, D. A.; Ahmed, S. I.

    2014-12-01

    Uncertainty for bedload estimates in gravel bed rivers is largely driven by our inability to characterize the arrangement and orientation of the sediment grains within the bed. The characteristics of the surface structure are produced by the water working of grains, which leads to structural differences in bedforms through differential patterns of grain sorting, packing, imbrication, mortaring and degree of bed armoring. Until recently the technical and logistical difficulties of characterizing the arrangement of sediment in 3D have prohibited a full understanding of how grains interact with stream flow and the feedback mechanisms that exist. Micro-focus X-ray CT has been used for non-destructive 3D imaging of grains within a series of intact sections of river bed taken from key morphological units (see Figure 1). Volume, center of mass, points of contact, protrusion and spatial orientation of individual surface grains are derived from these 3D images, which in turn, facilitates estimates of 3D static force properties at the grain-scale such as pivoting angles, buoyancy and gravity forces, and grain exposure. By aggregating representative samples of grain-scale properties of localized interacting sediment into overall metrics, we can compare and contrast bed stability at a macro-scale with respect to stream bed morphology. Understanding differences in bed stability through representative metrics derived at the grain-scale will ultimately lead to improved bedload estimates with reduced uncertainty and increased understanding of interactions between grain-scale properties on channel morphology. Figure 1. CT-Scans of a water worked gravel-filled pot. a. 3D rendered scan showing the outer mesh, and b. the same pot with the mesh removed. c. vertical change in porosity of the gravels sampled in 5mm volumes. Values are typical of those measured in the field and lab. d. 2-D slices through the gravels at 20% depth from surface (porosity = 0.35), and e. 75% depth from

  12. Band-structure calculations of noble-gas and alkali halide solids using accurate Kohn-Sham potentials with self-interaction correction

    SciTech Connect

    Li, Y.; Krieger, J.B. ); Norman, M.R. ); Iafrate, G.J. )

    1991-11-15

    The optimized-effective-potential (OEP) method and a method developed recently by Krieger, Li, and Iafrate (KLI) are applied to the band-structure calculations of noble-gas and alkali halide solids employing the self-interaction-corrected (SIC) local-spin-density (LSD) approximation for the exchange-correlation energy functional. The resulting band gaps from both calculations are found to be in fair agreement with the experimental values. The discrepancies are typically within a few percent with results that are nearly the same as those of previously published orbital-dependent multipotential SIC calculations, whereas the LSD results underestimate the band gaps by as much as 40%. As in the LSD---and it is believed to be the case even for the exact Kohn-Sham potential---both the OEP and KLI predict valence-band widths which are narrower than those of experiment. In all cases, the KLI method yields essentially the same results as the OEP.

  13. Development and Validation of the Implicit Information from Lewis Structures Instrument(IILSI): Do Students Connect Structures with Properties?

    ERIC Educational Resources Information Center

    Cooper, Melanie M.; Underwood, Sonia M.; Hilley, Caleb Z.

    2012-01-01

    Lewis structures are a simplified two dimensional "cartoon" of molecular structure that allow a knowledgeable user to predict the types of properties a particular substance may exhibit. However, prior research shows that many students fail to recognize these structure-property connections and are unable to decode the information contained in the…

  14. Register of specialized sources for information on mechanics of structural failure

    NASA Technical Reports Server (NTRS)

    Carpenter, J. L., Jr.; Denny, F. J.

    1973-01-01

    Specialized information sources that generate information relative to six problem areas in aerospace mechanics of structural failure are identified. Selection for inclusion was based upon information obtained from the individual knowledge and professional contacts of Martin Marietta Aerospace staff members and the information uncovered by the staff of technical reviewers. Activities listed perform basic or applied research related to the mechanics of structural failure and publish the results of such research. The purpose of the register is to present, in easy reference form, original sources for dependable information regarding failure modes and mechanisms of aerospace structures.

  15. An approach to knowledge structuring for advanced phases of the Technical and Management Information System (TMIS)

    NASA Technical Reports Server (NTRS)

    Goranson, H. T.

    1986-01-01

    The Technical and Management Information System (TMIS) must employ on enlightened approach to its object structure, but basic issues in conceptual structuring remain to be resolved. Sirius outlines the necessary agenda and reports on progress toward solutions.

  16. Effect of Position of Information in a Passage's Organizational Structure on Recall.

    ERIC Educational Resources Information Center

    Meyer, Bonnie J. F.; McConkie, George W.

    The purpose of this study to determine if information high in the logical structure of a passage tends to be recalled better than information low in the structure. Two groups of 24 Cornell undergraduates participated in the experiment. Subjects in each group read and recalled three passages. Group one read the Breeder Reactor High, Schizophrenia…

  17. 15 CFR 50.5 - Fee structure for age search and citizenship information.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... THE CENSUS § 50.5 Fee structure for age search and citizenship information. Type of service Fee... 15 Commerce and Foreign Trade 1 2010-01-01 2010-01-01 false Fee structure for age search and citizenship information. 50.5 Section 50.5 Commerce and Foreign Trade Regulations Relating to Commerce...

  18. Faculty Informal Structure, Pupil Control Ideology and Pluralistic Ignorance

    ERIC Educational Resources Information Center

    Salerno, Louis J.; Willower, Donald J.

    1975-01-01

    A total of 296 faculty members completed three versions of the Pupil Control Ideology (PCI) form and a sociometric scale. Findings revealed positive relationships between the individual teacher's PCI and his perception of the PCI both of members of his informal group and of teachers in the school district. (Author)

  19. Data Management Systems for Structured Information Retrieval. Interim Report.

    ERIC Educational Resources Information Center

    Groner, Leo H.; Goel, Amrit L.

    In this study the advantages and problems involved in using Generalized Data Management Systems (GDMS) to expand the capabilities of information retrieval (IR) systems are investigated. In particular, the design of a Data Manager-1 (DM-1) based system for the Reliability Analysis Center (RAC) at Griffiss AFB, Rome, New York is studied. A design…

  20. Information fusion approach for detection of brain structures in MRI

    NASA Astrophysics Data System (ADS)

    Shademan, Azad; Soltanian-Zadeh, Hamid

    2002-05-01

    This paper presents an information fusion approach for automatic detection of mid-brain nuclei (caudate, putamen, globus pallidus, and thalamus) from MRI. The method is based on fusion of anatomical information, obtained from brain atlases and expert physicians, into MRI numerical information within a fuzzy framework, employed to model intrinsic uncertainty of problem. First step of this method is segmentation of brain tissues (gray matter, white matter, and cerebrospinal fluid). Physical landmarks such as inter-hemispheric plane alongside numerical information from segmentation step are then used to describe the nuclei. Each nucleus is defined according to a unique description according to physical landmarks and anatomical landmarks, most of which are the previously detected nuclei. Also, a detected nucleus in slice n serves as key landmark to detect same nucleus in slice n+1. These steps construct fuzzy decision maps. Overall decision is made after fusing all of decisions according to a fusion operator. This approach has been implemented to detect caudate, putamen, and thalamus from a sequence of axial T1-weighted brain MRI's. Our experience shows that final nuclei detection results are highly dependent upon primary tissue segmentation. The method is validated by comparing resultant nuclei volumes with those obtained using manual segmentation performed by expert physicians.

  1. The Structural Correlates of Statistical Information Processing during Speech Perception

    PubMed Central

    Deschamps, Isabelle; Hasson, Uri; Tremblay, Pascale

    2016-01-01

    The processing of continuous and complex auditory signals such as speech relies on the ability to use statistical cues (e.g. transitional probabilities). In this study, participants heard short auditory sequences composed either of Italian syllables or bird songs and completed a regularity-rating task. Behaviorally, participants were better at differentiating between levels of regularity in the syllable sequences than in the bird song sequences. Inter-individual differences in sensitivity to regularity for speech stimuli were correlated with variations in surface-based cortical thickness (CT). These correlations were found in several cortical areas including regions previously associated with statistical structure processing (e.g. bilateral superior temporal sulcus, left precentral sulcus and inferior frontal gyrus), as well other regions (e.g. left insula, bilateral superior frontal gyrus/sulcus and supramarginal gyrus). In all regions, this correlation was positive suggesting that thicker cortex is related to higher sensitivity to variations in the statistical structure of auditory sequences. Overall, these results suggest that inter-individual differences in CT within a distributed network of cortical regions involved in statistical structure processing, attention and memory is predictive of the ability to detect structural structure in auditory speech sequences. PMID:26919234

  2. Bibliography of information on mechanics of structural failure

    NASA Technical Reports Server (NTRS)

    Carpenter, J. L., Jr.; Moya, N.; Shaffer, R. A.; Smith, D. M.

    1973-01-01

    A bibliography of approximately 1500 reference citations related to six problem areas in the mechanics of failure in aerospace structures is presented. The bibliography represents a search of the literature published in the ten year period 1962-1972 and is largely limited to documents published in the United States. Listings are subdivided into the six problem areas: (1) life prediction of structural materials; (2) fracture toughness data; (3) fracture mechanics analysis; (4) hydrogen embrittlement; (5) protective coatings; and (6) composite materials. An author index is included.

  3. Using the Text Structures of Information Books to Teach Writing in the Primary Grades

    ERIC Educational Resources Information Center

    Clark, Sarah K.; Jones, Cindy D.; Reutzel, D. Ray

    2013-01-01

    Teaching children in the primary grades the text structures and features used by authors of information text has been shown to improve comprehension of information texts and provide the scaffolding and support these children need in order to write their own information texts. As teachers implement the "English Language Arts Common Core State…

  4. Pathways of information transmission among wild songbirds follow experimentally imposed changes in social foraging structure.

    PubMed

    Firth, Josh A; Sheldon, Ben C; Farine, Damien R

    2016-06-01

    Animals regularly use information from others to shape their decisions. Yet, determining how changes in social structure affect information flow and social learning strategies has remained challenging. We manipulated the social structure of a large community of wild songbirds by controlling which individuals could feed together at automated feeding stations (selective feeders). We then provided novel ephemeral food patches freely accessible to all birds and recorded the spread of this new information. We demonstrate that the discovery of new food patches followed the experimentally imposed social structure and that birds disproportionately learnt from those whom they could forage with at the selective feeders. The selective feeders reduced the number of conspecific information sources available and birds subsequently increased their use of information provided by heterospecifics. Our study demonstrates that changes to social systems carry over into pathways of information transfer and that individuals learn from tutors that provide relevant information in other contexts. PMID:27247439

  5. Pathways of information transmission among wild songbirds follow experimentally imposed changes in social foraging structure

    PubMed Central

    Sheldon, Ben C.

    2016-01-01

    Animals regularly use information from others to shape their decisions. Yet, determining how changes in social structure affect information flow and social learning strategies has remained challenging. We manipulated the social structure of a large community of wild songbirds by controlling which individuals could feed together at automated feeding stations (selective feeders). We then provided novel ephemeral food patches freely accessible to all birds and recorded the spread of this new information. We demonstrate that the discovery of new food patches followed the experimentally imposed social structure and that birds disproportionately learnt from those whom they could forage with at the selective feeders. The selective feeders reduced the number of conspecific information sources available and birds subsequently increased their use of information provided by heterospecifics. Our study demonstrates that changes to social systems carry over into pathways of information transfer and that individuals learn from tutors that provide relevant information in other contexts. PMID:27247439

  6. Classification of Chemicals Based On Structured Toxicity Information

    EPA Science Inventory

    Thirty years and millions of dollars worth of pesticide registration toxicity studies, historically stored as hardcopy and scanned documents, have been digitized into highly standardized and structured toxicity data within the Toxicity Reference Database (ToxRefDB). Toxicity-bas...

  7. Specificity, promiscuity, and the structure of complex information processing networks

    NASA Astrophysics Data System (ADS)

    Myers, Christopher

    2006-03-01

    Both the top-down designs of engineered systems and the bottom-up serendipities of biological evolution must negotiate tradeoffs between specificity and control: overly specific interactions between components can make systems brittle and unevolvable, while more generic interactions can require elaborate control in order to aggregate specificity from distributed pieces. Complex information processing systems reveal network organizations that navigate this landscape of constraints: regulatory and signaling networks in cells involve the coordination of molecular interactions that are surprisingly promiscuous, and object-oriented design in software systems emphasizes the polymorphic composition of objects of minimal necessary specificity [C.R. Myers, Phys Rev E 68, 046116 (2003)]. Models of information processing arising both in systems biology and engineered computation are explored to better understand how particular network organizations can coordinate the activity of promiscuous components to achieve robust and evolvable function.

  8. Detecting structural information of scatterers using spatial frequency domain imaging.

    PubMed

    Bodenschatz, Nico; Krauter, Philipp; Nothelfer, Steffen; Foschum, Florian; Bergmann, Florian; Liemert, André; Kienle, Alwin

    2015-11-01

    We demonstrate optical phantom experiments on the phase function parameter γ using spatial frequency domain imaging. The incorporation of two different types of scattering particles allows for control of the optical phantoms’ microscopic scattering properties. By laterally structuring areas with either TiO2 or Al2O3 scattering particles, we were able to obtain almost pure subdiffusive scattering contrast in a single optical phantom. Optical parameter mapping was then achieved using an analytical radiative transfer model revealing the microscopic structural contrast on a macroscopic field of view. As part of our study, we explain several correction and referencing techniques for high spatial frequency analysis and experimentally study the sampling depth of the subdiffusive parameter γ. PMID:26590206

  9. The Importance of Structuring Information and Resources within Shared Workspaces during Collaborative Design Learning

    ERIC Educational Resources Information Center

    Nicol, David; Littlejohn, Allison; Grierson, Hilary

    2005-01-01

    This paper investigates how the organization or structure of information and resources in shared workspaces influences team sharing and design learning. Two groupware products, BSCW and TikiWiki, were configured so that teams could structure and share resources. In BSCW the resources were structured hierarchically using folders and subfolders…

  10. Information-System Structure by Communication-Technology Concepts: A Cybernetic Model Approach.

    ERIC Educational Resources Information Center

    Reisig, Gerhard H. R.

    1978-01-01

    Presents the "Evidence-of-Existence" information system in which the structure is developed, with application of cybernetic concepts, as an isomorphic model in analogy to the system structure of communication technology. Three criteria of structuring are postulated: (1) source-channel-sink, with input-output characteristics, (2) filter-type…

  11. Method for accurate growth of vertical-cavity surface-emitting lasers

    DOEpatents

    Chalmers, S.A.; Killeen, K.P.; Lear, K.L.

    1995-03-14

    The authors report a method for accurate growth of vertical-cavity surface-emitting lasers (VCSELs). The method uses a single reflectivity spectrum measurement to determine the structure of the partially completed VCSEL at a critical point of growth. This information, along with the extracted growth rates, allows imprecisions in growth parameters to be compensated for during growth of the remaining structure, which can then be completed with very accurate critical dimensions. Using this method, they can now routinely grow lasing VCSELs with Fabry-Perot cavity resonance wavelengths controlled to within 0.5%. 4 figs.

  12. Method for accurate growth of vertical-cavity surface-emitting lasers

    DOEpatents

    Chalmers, Scott A.; Killeen, Kevin P.; Lear, Kevin L.

    1995-01-01

    We report a method for accurate growth of vertical-cavity surface-emitting lasers (VCSELs). The method uses a single reflectivity spectrum measurement to determine the structure of the partially completed VCSEL at a critical point of growth. This information, along with the extracted growth rates, allows imprecisions in growth parameters to be compensated for during growth of the remaining structure, which can then be completed with very accurate critical dimensions. Using this method, we can now routinely grow lasing VCSELs with Fabry-Perot cavity resonance wavelengths controlled to within 0.5%.

  13. Accurate ab Initio Spin Densities

    PubMed Central

    2012-01-01

    We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix renormalization group (DMRG) algorithm to calculate the spin density matrix elements as a basic quantity for the spatially resolved spin density distribution. The spin density matrix elements are directly determined from the second-quantized elementary operators optimized by the DMRG algorithm. As an analytic convergence criterion for the spin density distribution, we employ our recently developed sampling-reconstruction scheme [J. Chem. Phys.2011, 134, 224101] to build an accurate complete-active-space configuration-interaction (CASCI) wave function from the optimized matrix product states. The spin density matrix elements can then also be determined as an expectation value employing the reconstructed wave function expansion. Furthermore, the explicit reconstruction of a CASCI-type wave function provides insight into chemically interesting features of the molecule under study such as the distribution of α and β electrons in terms of Slater determinants, CI coefficients, and natural orbitals. The methodology is applied to an iron nitrosyl complex which we have identified as a challenging system for standard approaches [J. Chem. Theory Comput.2011, 7, 2740]. PMID:22707921

  14. FINDSITE-metal: Integrating evolutionary information and machine learning for structure-based metal binding site prediction at the proteome level

    PubMed Central

    Brylinski, Michal; Skolnick, Jeffrey

    2010-01-01

    The rapid accumulation of gene sequences, many of which are hypothetical proteins with unknown function, has stimulated the development of accurate computational tools for protein function prediction with evolution/structure-based approaches showing considerable promise. In this paper, we present FINDSITE-metal, a new threading-based method designed specifically to detect metal binding sites in modeled protein structures. Comprehensive benchmarks using different quality protein structures show that weakly homologous protein models provide sufficient structural information for quite accurate annotation by FINDSITE-metal. Combining structure/evolutionary information with machine learning results in highly accurate metal binding annotations; for protein models constructed by TASSER, whose average Cα RMSD from the native structure is 8.9 Å, 59.5% (71.9%) of the best of top five predicted metal locations are within 4 Å (8 Å) from a bound metal in the crystal structure. For most of the targets, multiple metal binding sites are detected with the best predicted binding site at rank 1 and within the top 2 ranks in 65.6% and 83.1% of the cases, respectively. Furthermore, for iron, copper, zinc, calcium and magnesium ions, the binding metal can be predicted with high, typically 70-90%, accuracy. FINDSITE-metal also provides a set of confidence indexes that help assess the reliability of predictions. Finally, we describe the proteome-wide application of FINDSITE-metal that quantifies the metal binding complement of the human proteome. FINDSITE-metal is freely available to the academic community at http://cssb.biology.gatech.edu/findsite-metal/. PMID:21287609

  15. Sparse regularization for EIT reconstruction incorporating structural information derived from medical imaging.

    PubMed

    Gong, Bo; Schullcke, Benjamin; Krueger-Ziolek, Sabine; Mueller-Lisse, Ullrich; Moeller, Knut

    2016-06-01

    Electrical impedance tomography (EIT) reconstructs the conductivity distribution of a domain using electrical data on its boundary. This is an ill-posed inverse problem usually solved on a finite element mesh. For this article, a special regularization method incorporating structural information of the targeted domain is proposed and evaluated. Structural information was obtained either from computed tomography images or from preliminary EIT reconstructions by a modified k-means clustering. The proposed regularization method integrates this structural information into the reconstruction as a soft constraint preferring sparsity in group level. A first evaluation with Monte Carlo simulations indicated that the proposed solver is more robust to noise and the resulting images show fewer artifacts. This finding is supported by real data analysis. The structure based regularization has the potential to balance structural a priori information with data driven reconstruction. It is robust to noise, reduces artifacts and produces images that reflect anatomy and are thus easier to interpret for physicians. PMID:27203627

  16. Tensegrity II. How structural networks influence cellular information processing networks

    NASA Technical Reports Server (NTRS)

    Ingber, Donald E.

    2003-01-01

    The major challenge in biology today is biocomplexity: the need to explain how cell and tissue behaviors emerge from collective interactions within complex molecular networks. Part I of this two-part article, described a mechanical model of cell structure based on tensegrity architecture that explains how the mechanical behavior of the cell emerges from physical interactions among the different molecular filament systems that form the cytoskeleton. Recent work shows that the cytoskeleton also orients much of the cell's metabolic and signal transduction machinery and that mechanical distortion of cells and the cytoskeleton through cell surface integrin receptors can profoundly affect cell behavior. In particular, gradual variations in this single physical control parameter (cell shape distortion) can switch cells between distinct gene programs (e.g. growth, differentiation and apoptosis), and this process can be viewed as a biological phase transition. Part II of this article covers how combined use of tensegrity and solid-state mechanochemistry by cells may mediate mechanotransduction and facilitate integration of chemical and physical signals that are responsible for control of cell behavior. In addition, it examines how cell structural networks affect gene and protein signaling networks to produce characteristic phenotypes and cell fate transitions during tissue development.

  17. Large-scale determination of previously unsolved protein structures using evolutionary information.

    PubMed

    Ovchinnikov, Sergey; Kinch, Lisa; Park, Hahnbeom; Liao, Yuxing; Pei, Jimin; Kim, David E; Kamisetty, Hetunandan; Grishin, Nick V; Baker, David

    2015-01-01

    The prediction of the structures of proteins without detectable sequence similarity to any protein of known structure remains an outstanding scientific challenge. Here we report significant progress in this area. We first describe de novo blind structure predictions of unprecendented accuracy we made for two proteins in large families in the recent CASP11 blind test of protein structure prediction methods by incorporating residue-residue co-evolution information in the Rosetta structure prediction program. We then describe the use of this method to generate structure models for 58 of the 121 large protein families in prokaryotes for which three-dimensional structures are not available. These models, which are posted online for public access, provide structural information for the over 400,000 proteins belonging to the 58 families and suggest hypotheses about mechanism for the subset for which the function is known, and hypotheses about function for the remainder. PMID:26335199

  18. FASTR: A novel data format for concomitant representation of RNA sequence and secondary structure information.

    PubMed

    Bose, Tungadri; Dutta, Anirban; Mh, Mohammed; Gandhi, Hemang; Mande, Sharmila S

    2015-09-01

    Given the importance of RNA secondary structures in defining their biological role, it would be convenient for researchers seeking RNA data if both sequence and structural information pertaining to RNA molecules are made available together. Current nucleotide data repositories archive only RNA sequence data. Furthermore, storage formats which can frugally represent RNA sequence as well as structure data in a single file, are currently unavailable. This article proposes a novel storage format, 'FASTR', for concomitant representation of RNA sequence and structure. The storage efficiency of the proposed FASTR format has been evaluated using RNA data from various microorganisms. Results indicate that the size of FASTR formatted files (containing both RNA sequence as well as structure information) are equivalent to that of FASTA-format files, which contain only RNA sequence information. RNA secondary structure is typically represented using a combination of a string of nucleotide characters along with the corresponding dot-bracket notation indicating structural attributes. 'FASTR' - the novel storage format proposed in the present study enables a frugal representation of both RNA sequence and structural information in the form of a single string. In spite of having a relatively smaller storage footprint, the resultant 'fastr' string(s) retain all sequence as well as secondary structural information that could be stored using a dot-bracket notation. An implementation of the 'FASTR' methodology is available for download at http://metagenomics.atc.tcs.com/compression/fastr. PMID:26333403

  19. Graduating to Postdoc: Information-Sharing in Support of Organizational Structures and Needs

    NASA Technical Reports Server (NTRS)

    Keller, Richard M.; Lucas, Paul J.; Compton, Michael M.; Stewart, Helen J.; Baya, Vinod; DelAlto, Martha

    1999-01-01

    The deployment of information-sharing systems in large organizations can significantly impact existing policies and procedures with regard to authority and control over information. Unless information-sharing systems explicitly support organizational structures and needs, these systems will be rejected summarily. The Postdoc system is a deployed Web-based information-sharing system created specifically to address organizational needs. Postdoc contains various organizational support features including a shared, globally navigable document space, as well as specialized access control, distributed administration, and mailing list features built around the key notion of hierarchical group structures. We review successes and difficulties in supporting organizational needs with Postdoc

  20. Informational structure of genetic sequences and nature of gene splicing

    NASA Astrophysics Data System (ADS)

    Trifonov, E. N.

    1991-10-01

    Only about 1/20 of DNA of higher organisms codes for proteins, by means of classical triplet code. The rest of DNA sequences is largely silent, with unclear functions, if any. The triplet code is not the only code (message) carried by the sequences. There are three levels of molecular communication, where the same sequence ``talks'' to various bimolecules, while having, respectively, three different appearances: DNA, RNA and protein. Since the molecular structures and, hence, sequence specific preferences of these are substantially different, the original DNA sequence has to carry simultaneously three types of sequence patterns (codes, messages), thus, being a composite structure in which one had the same letter (nucleotide) is frequently involved in several overlapping codes of different nature. This multiplicity and overlapping of the codes is a unique feature of the Gnomic, language of genetic sequences. The coexisting codes have to be degenerate in various degrees to allow an optimal and concerted performance of all the encoded functions. There is an obvious conflict between the best possible performance of a given function and necessity to compromise the quality of a given sequence pattern in favor of other patterns. It appears that the major role of various changes in the sequences on their ``ontogenetic'' way from DNA to RNA to protein, like RNA editing and splicing, or protein post-translational modifications is to resolve such conflicts. New data are presented strongly indicating that the gene splicing is such a device to resolve the conflict between the code of DNA folding in chromatin and the triplet code for protein synthesis.

  1. The structure of somatosensory information for human postural control

    NASA Technical Reports Server (NTRS)

    Jeka, J. J.; Ribeiro, P.; Oie, K.; Lackner, J. R.

    1998-01-01

    The goal of the present study was to determine the properties of the somatosensory stimulus that alter its temporal coupling to body sway. Six standing subjects were tested while touching a metal plate positioned either directly in front of or lateral to the subject. In each condition, the plate moved 4 mm at 0.2 Hz in either the medial-lateral (ML) or anterior-posterior direction (AP). The results showed that coupling between body sway and touch plate movement was strongest when the touch plate moved in a direction along the longitudinal axis of the arm. Coupling strength was weaker when the touch plate moved perpendicular to the longitudinal axis of the arm. The results consistently show that a radial expansion stimulus was more effective than a lamellar-type stimulus at the fingertip. Moreover, somatosensory information from a surface is interpreted in terms of the orientation of the contact limb and the potential degrees of freedom available through its movement.

  2. Information-theoretic measurements of coupling between structure and dynamics in glass formers.

    PubMed

    Jack, Robert L; Dunleavy, Andrew J; Royall, C Patrick

    2014-08-29

    We analyze connections between structure and dynamics in two model glass formers, using the mutual information between an initial configuration and the ensuing dynamics to compare the predictive value of different structural observables. We consider the predictive power of normal modes, locally favored structures, and coarse-grained measurements of local energy and density. The mutual information allows the influence of the liquid structure on the dynamics to be analyzed quantitatively as a function of time, showing that normal modes give the most useful predictions on short time scales while local energy and density are most strongly predictive at long times. PMID:25215994

  3. NNLOPS accurate associated HW production

    NASA Astrophysics Data System (ADS)

    Astill, William; Bizon, Wojciech; Re, Emanuele; Zanderighi, Giulia

    2016-06-01

    We present a next-to-next-to-leading order accurate description of associated HW production consistently matched to a parton shower. The method is based on reweighting events obtained with the HW plus one jet NLO accurate calculation implemented in POWHEG, extended with the MiNLO procedure, to reproduce NNLO accurate Born distributions. Since the Born kinematics is more complex than the cases treated before, we use a parametrization of the Collins-Soper angles to reduce the number of variables required for the reweighting. We present phenomenological results at 13 TeV, with cuts suggested by the Higgs Cross section Working Group.

  4. The structure and size of sensory bursts encode stimulus information but only size affects behavior.

    PubMed

    Marsat, Gary; Pollack, Gerald S

    2010-04-01

    Cricket ultrasound avoidance is a classic model system for neuroethology. Avoidance steering is triggered by high-firing-rate bursts of spikes in the auditory command neuron AN2. Although bursting is common among sensory neurons, and although the detailed structure of bursts may encode information about the stimulus, it is as yet unclear whether this information is decoded. We address this question in two ways: from an information coding point of view, by showing the relationship between stimulus and burst structure; and also from a functional point of view by showing the relationship between burst structure and behavior. We conclude that the burst structure carries detailed temporal information about the stimulus but that this has little impact on the behavioral response, which is affected mainly by burst size. PMID:20213110

  5. A versatile phenomenological model for the S-shaped temperature dependence of photoluminescence energy for an accurate determination of the exciton localization energy in bulk and quantum well structures

    NASA Astrophysics Data System (ADS)

    Dixit, V. K.; Porwal, S.; Singh, S. D.; Sharma, T. K.; Ghosh, Sandip; Oak, S. M.

    2014-02-01

    Temperature dependence of the photoluminescence (PL) peak energy of bulk and quantum well (QW) structures is studied by using a new phenomenological model for including the effect of localized states. In general an anomalous S-shaped temperature dependence of the PL peak energy is observed for many materials which is usually associated with the localization of excitons in band-tail states that are formed due to potential fluctuations. Under such conditions, the conventional models of Varshni, Viña and Passler fail to replicate the S-shaped temperature dependence of the PL peak energy and provide inconsistent and unrealistic values of the fitting parameters. The proposed formalism persuasively reproduces the S-shaped temperature dependence of the PL peak energy and provides an accurate determination of the exciton localization energy in bulk and QW structures along with the appropriate values of material parameters. An example of a strained InAs0.38P0.62/InP QW is presented by performing detailed temperature and excitation intensity dependent PL measurements and subsequent in-depth analysis using the proposed model. Versatility of the new formalism is tested on a few other semiconductor materials, e.g. GaN, nanotextured GaN, AlGaN and InGaN, which are known to have a significant contribution from the localized states. A quantitative evaluation of the fractional contribution of the localized states is essential for understanding the temperature dependence of the PL peak energy of bulk and QW well structures having a large contribution of the band-tail states.

  6. Accurate Evaluation of Quantum Integrals

    NASA Technical Reports Server (NTRS)

    Galant, David C.; Goorvitch, D.

    1994-01-01

    Combining an appropriate finite difference method with Richardson's extrapolation results in a simple, highly accurate numerical method for solving a Schr\\"{o}dinger's equation. Important results are that error estimates are provided, and that one can extrapolate expectation values rather than the wavefunctions to obtain highly accurate expectation values. We discuss the eigenvalues, the error growth in repeated Richardson's extrapolation, and show that the expectation values calculated on a crude mesh can be extrapolated to obtain expectation values of high accuracy.

  7. Accurate mask model for advanced nodes

    NASA Astrophysics Data System (ADS)

    Zine El Abidine, Nacer; Sundermann, Frank; Yesilada, Emek; Ndiaye, El Hadji Omar; Mishra, Kushlendra; Paninjath, Sankaranarayanan; Bork, Ingo; Buck, Peter; Toublan, Olivier; Schanen, Isabelle

    2014-07-01

    Standard OPC models consist of a physical optical model and an empirical resist model. The resist model compensates the optical model imprecision on top of modeling resist development. The optical model imprecision may result from mask topography effects and real mask information including mask ebeam writing and mask process contributions. For advanced technology nodes, significant progress has been made to model mask topography to improve optical model accuracy. However, mask information is difficult to decorrelate from standard OPC model. Our goal is to establish an accurate mask model through a dedicated calibration exercise. In this paper, we present a flow to calibrate an accurate mask enabling its implementation. The study covers the different effects that should be embedded in the mask model as well as the experiment required to model them.

  8. Word Category and Verb-Argument Structure Information in the Dynamics of Parsing

    ERIC Educational Resources Information Center

    Frisch, Stefan; Hahne, Anja; Friederici, Angela D.

    2004-01-01

    One of the core issues in psycholinguistic research concerns the relationship between word category information and verb-argument structure (e.g. transitivity) information of verbs in the process of sentence parsing. In two experiments (visual versus auditory presentation) using event-related brain potentials (ERPs), we addressed this question by…

  9. Information Technology Governance, Funding and Structure: A Case Analysis of a Public University in Malaysia

    ERIC Educational Resources Information Center

    Ismail, Noor Azizi

    2008-01-01

    Purpose: The paper's purpose is to investigate the issues of IT governance, funding and structure of a public university in Malaysia. Design/methodology/approach: The study uses a case study approach, i.e. a series of interviews with users and information services provider of campus information system. Findings: The university lacks a common…

  10. "Information in Context": Co-Designing Workplace Structures and Systems for Organizational Learning

    ERIC Educational Resources Information Center

    Somerville, Mary M.; Howard, Zaana

    2010-01-01

    Introduction: This paper discusses an "information in context" design project at Auraria Library in Denver, Colorado which aims to collaboratively create organizational structures and communication systems with and for library employees. Method: This action research project is founded within shared leadership, informed learning and organizational…

  11. Teaching Three-Dimensional Structural Chemistry Using Crystal Structure Databases. 3. The Cambridge Structural Database System: Information Content and Access Software in Educational Applications

    ERIC Educational Resources Information Center

    Battle, Gary M.; Allen, Frank H.; Ferrence, Gregory M.

    2011-01-01

    Parts 1 and 2 of this series described the educational value of experimental three-dimensional (3D) chemical structures determined by X-ray crystallography and retrieved from the crystallographic databases. In part 1, we described the information content of the Cambridge Structural Database (CSD) and discussed a representative teaching subset of…

  12. University Students' Knowledge Structures and Informal Reasoning on the Use of Genetically Modified Foods: Multidimensional Analyses

    NASA Astrophysics Data System (ADS)

    Wu, Ying-Tien

    2012-12-01

    This study aims to provide insights into the role of learners' knowledge structures about a socio-scientific issue (SSI) in their informal reasoning on the issue. A total of 42 non-science major university students' knowledge structures and informal reasoning were assessed with multidimensional analyses. With both qualitative and quantitative analyses, this study revealed that those students with more extended and better-organized knowledge structures, as well as those who more frequently used higher-order information processing modes, were more oriented towards achieving a higher-level informal reasoning quality. The regression analyses further showed that the "richness" of the students' knowledge structures explained 25 % of the variation in their rebuttal construction, an important indicator of reasoning quality, indicating the significance of the role of students' sophisticated knowledge structure in SSI reasoning. Besides, this study also provides some initial evidence for the significant role of the "core" concept within one's knowledge structure in one's SSI reasoning. The findings in this study suggest that, in SSI-based instruction, science instructors should try to identify students' core concepts within their prior knowledge regarding the SSI, and then they should try to guide students to construct and structure relevant concepts or ideas regarding the SSI based on their core concepts. Thus, students could obtain extended and well-organized knowledge structures, which would then help them achieve better learning transfer in dealing with SSIs.

  13. 15 CFR 50.5 - Fee structure for age search and citizenship information.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 15 Commerce and Foreign Trade 1 2014-01-01 2014-01-01 false Fee structure for age search and... THE CENSUS § 50.5 Fee structure for age search and citizenship information. Type of service Fee Searches of one census for one person and one transcript $65.00 Each additional copy of census transcript...

  14. 15 CFR 50.5 - Fee structure for age search and citizenship information.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 15 Commerce and Foreign Trade 1 2011-01-01 2011-01-01 false Fee structure for age search and... THE CENSUS § 50.5 Fee structure for age search and citizenship information. Type of service Fee Searches of one census for one person and one transcript $65.00 Each additional copy of census transcript...

  15. 15 CFR 50.5 - Fee structure for age search and citizenship information.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 15 Commerce and Foreign Trade 1 2012-01-01 2012-01-01 false Fee structure for age search and... THE CENSUS § 50.5 Fee structure for age search and citizenship information. Type of service Fee Searches of one census for one person and one transcript $65.00 Each additional copy of census transcript...

  16. 15 CFR 50.5 - Fee structure for age search and citizenship information.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 15 Commerce and Foreign Trade 1 2013-01-01 2013-01-01 false Fee structure for age search and... THE CENSUS § 50.5 Fee structure for age search and citizenship information. Type of service Fee Searches of one census for one person and one transcript $65.00 Each additional copy of census transcript...

  17. Accurate thermoelastic tensor and acoustic velocities of NaCl

    NASA Astrophysics Data System (ADS)

    Marcondes, Michel L.; Shukla, Gaurav; da Silveira, Pedro; Wentzcovitch, Renata M.

    2015-12-01

    Despite the importance of thermoelastic properties of minerals in geology and geophysics, their measurement at high pressures and temperatures are still challenging. Thus, ab initio calculations are an essential tool for predicting these properties at extreme conditions. Owing to the approximate description of the exchange-correlation energy, approximations used in calculations of vibrational effects, and numerical/methodological approximations, these methods produce systematic deviations. Hybrid schemes combining experimental data and theoretical results have emerged as a way to reconcile available information and offer more reliable predictions at experimentally inaccessible thermodynamics conditions. Here we introduce a method to improve the calculated thermoelastic tensor by using highly accurate thermal equation of state (EoS). The corrective scheme is general, applicable to crystalline solids with any symmetry, and can produce accurate results at conditions where experimental data may not exist. We apply it to rock-salt-type NaCl, a material whose structural properties have been challenging to describe accurately by standard ab initio methods and whose acoustic/seismic properties are important for the gas and oil industry.

  18. Accurate thermoelastic tensor and acoustic velocities of NaCl

    SciTech Connect

    Marcondes, Michel L.; Shukla, Gaurav; Silveira, Pedro da; Wentzcovitch, Renata M.

    2015-12-15

    Despite the importance of thermoelastic properties of minerals in geology and geophysics, their measurement at high pressures and temperatures are still challenging. Thus, ab initio calculations are an essential tool for predicting these properties at extreme conditions. Owing to the approximate description of the exchange-correlation energy, approximations used in calculations of vibrational effects, and numerical/methodological approximations, these methods produce systematic deviations. Hybrid schemes combining experimental data and theoretical results have emerged as a way to reconcile available information and offer more reliable predictions at experimentally inaccessible thermodynamics conditions. Here we introduce a method to improve the calculated thermoelastic tensor by using highly accurate thermal equation of state (EoS). The corrective scheme is general, applicable to crystalline solids with any symmetry, and can produce accurate results at conditions where experimental data may not exist. We apply it to rock-salt-type NaCl, a material whose structural properties have been challenging to describe accurately by standard ab initio methods and whose acoustic/seismic properties are important for the gas and oil industry.

  19. The high cost of accurate knowledge.

    PubMed

    Sutcliffe, Kathleen M; Weber, Klaus

    2003-05-01

    Many business thinkers believe it's the role of senior managers to scan the external environment to monitor contingencies and constraints, and to use that precise knowledge to modify the company's strategy and design. As these thinkers see it, managers need accurate and abundant information to carry out that role. According to that logic, it makes sense to invest heavily in systems for collecting and organizing competitive information. Another school of pundits contends that, since today's complex information often isn't precise anyway, it's not worth going overboard with such investments. In other words, it's not the accuracy and abundance of information that should matter most to top executives--rather, it's how that information is interpreted. After all, the role of senior managers isn't just to make decisions; it's to set direction and motivate others in the face of ambiguities and conflicting demands. Top executives must interpret information and communicate those interpretations--they must manage meaning more than they must manage information. So which of these competing views is the right one? Research conducted by academics Sutcliffe and Weber found that how accurate senior executives are about their competitive environments is indeed less important for strategy and corresponding organizational changes than the way in which they interpret information about their environments. Investments in shaping those interpretations, therefore, may create a more durable competitive advantage than investments in obtaining and organizing more information. And what kinds of interpretations are most closely linked with high performance? Their research suggests that high performers respond positively to opportunities, yet they aren't overconfident in their abilities to take advantage of those opportunities. PMID:12747164

  20. Hierarchical mutual information for the comparison of hierarchical community structures in complex networks.

    PubMed

    Perotti, Juan Ignacio; Tessone, Claudio Juan; Caldarelli, Guido

    2015-12-01

    The quest for a quantitative characterization of community and modular structure of complex networks produced a variety of methods and algorithms to classify different networks. However, it is not clear if such methods provide consistent, robust, and meaningful results when considering hierarchies as a whole. Part of the problem is the lack of a similarity measure for the comparison of hierarchical community structures. In this work we give a contribution by introducing the hierarchical mutual information, which is a generalization of the traditional mutual information and makes it possible to compare hierarchical partitions and hierarchical community structures. The normalized version of the hierarchical mutual information should behave analogously to the traditional normalized mutual information. Here the correct behavior of the hierarchical mutual information is corroborated on an extensive battery of numerical experiments. The experiments are performed on artificial hierarchies and on the hierarchical community structure of artificial and empirical networks. Furthermore, the experiments illustrate some of the practical applications of the hierarchical mutual information, namely the comparison of different community detection methods and the study of the consistency, robustness, and temporal evolution of the hierarchical modular structure of networks. PMID:26764762

  1. Hierarchical mutual information for the comparison of hierarchical community structures in complex networks

    NASA Astrophysics Data System (ADS)

    Perotti, Juan Ignacio; Tessone, Claudio Juan; Caldarelli, Guido

    2015-12-01

    The quest for a quantitative characterization of community and modular structure of complex networks produced a variety of methods and algorithms to classify different networks. However, it is not clear if such methods provide consistent, robust, and meaningful results when considering hierarchies as a whole. Part of the problem is the lack of a similarity measure for the comparison of hierarchical community structures. In this work we give a contribution by introducing the hierarchical mutual information, which is a generalization of the traditional mutual information and makes it possible to compare hierarchical partitions and hierarchical community structures. The normalized version of the hierarchical mutual information should behave analogously to the traditional normalized mutual information. Here the correct behavior of the hierarchical mutual information is corroborated on an extensive battery of numerical experiments. The experiments are performed on artificial hierarchies and on the hierarchical community structure of artificial and empirical networks. Furthermore, the experiments illustrate some of the practical applications of the hierarchical mutual information, namely the comparison of different community detection methods and the study of the consistency, robustness, and temporal evolution of the hierarchical modular structure of networks.

  2. The geometrical structure of quantum theory as a natural generalization of information geometry

    SciTech Connect

    Reginatto, Marcel

    2015-01-13

    Quantum mechanics has a rich geometrical structure which allows for a geometrical formulation of the theory. This formalism was introduced by Kibble and later developed by a number of other authors. The usual approach has been to start from the standard description of quantum mechanics and identify the relevant geometrical features that can be used for the reformulation of the theory. Here this procedure is inverted: the geometrical structure of quantum theory is derived from information geometry, a geometrical structure that may be considered more fundamental, and the Hilbert space of the standard formulation of quantum mechanics is constructed using geometrical quantities. This suggests that quantum theory has its roots in information geometry.

  3. The geometrical structure of quantum theory as a natural generalization of information geometry

    NASA Astrophysics Data System (ADS)

    Reginatto, Marcel

    2015-01-01

    Quantum mechanics has a rich geometrical structure which allows for a geometrical formulation of the theory. This formalism was introduced by Kibble and later developed by a number of other authors. The usual approach has been to start from the standard description of quantum mechanics and identify the relevant geometrical features that can be used for the reformulation of the theory. Here this procedure is inverted: the geometrical structure of quantum theory is derived from information geometry, a geometrical structure that may be considered more fundamental, and the Hilbert space of the standard formulation of quantum mechanics is constructed using geometrical quantities. This suggests that quantum theory has its roots in information geometry.

  4. Accurate Crystal Structure Refinement of La{sub 3}Ta{sub 0.25}Zr{sub 0.50}Ga{sub 5.25}O{sub 14}

    SciTech Connect

    Dudka, A. P.; Chitra, R.; Choudhury, R. R.; Pisarevsky, Yu. V.; Simonov, V. I.

    2010-11-15

    An accurate X-ray diffraction study of a La{sub 3}Ta{sub 0.25}Zr{sub 0.50}Ga{sub 5.25}O{sub 14} single crystal (a = 8.2574(4) A, c = 5.1465(4) A, sp. gr. P321, Z = 1, R/R{sub w} = 0.62/0.57% for 4144 unique reflections and 91 parameters) has been performed with a simultaneous neutron diffraction analysis. Tantalum, zirconium, and gallium atoms are found to occupy the mixed octahedral position (symmetry 32). Gallium atoms and a few zirconium atoms are in the position on axis 2 in the tetrahedron. The tetrahedral position on axis 3 is completely occupied by gallium atoms, while the large polyhedron on axis 2 is occupied by lanthanum atoms. The high resolution and averaging of the results obtained in two independent X-ray experiments with the same sample provided accu- rate structural data, in particular, on the anharmonicity of thermal atomic vibrations (atomic displacements). The X-ray and neutron diffraction data on the atomic displacements are compared.

  5. Laboratory information management system for membrane protein structure initiative--from gene to crystal.

    PubMed

    Troshin, Petr V; Morris, Chris; Prince, Stephen M; Papiz, Miroslav Z

    2008-12-01

    Membrane Protein Structure Initiative (MPSI) exploits laboratory competencies to work collaboratively and distribute work among the different sites. This is possible as protein structure determination requires a series of steps, starting with target selection, through cloning, expression, purification, crystallization and finally structure determination. Distributed sites create a unique set of challenges for integrating and passing on information on the progress of targets. This role is played by the Protein Information Management System (PIMS), which is a laboratory information management system (LIMS), serving as a hub for MPSI, allowing collaborative structural proteomics to be carried out in a distributed fashion. It holds key information on the progress of cloning, expression, purification and crystallization of proteins. PIMS is employed to track the status of protein targets and to manage constructs, primers, experiments, protocols, sample locations and their detailed histories: thus playing a key role in MPSI data exchange. It also serves as the centre of a federation of interoperable information resources such as local laboratory information systems and international archival resources, like PDB or NCBI. During the challenging task of PIMS integration, within the MPSI, we discovered a number of prerequisites for successful PIMS integration. In this article we share our experiences and provide invaluable insights into the process of LIMS adaptation. This information should be of interest to partners who are thinking about using LIMS as a data centre for their collaborative efforts. PMID:18991141

  6. Use of selected toxicology information resources in assessing relationships between chemical structure and biological activity

    SciTech Connect

    Wassom, J.S.

    1985-09-01

    This paper addresses the subject of the use of the selected toxicology information resources in assessing relationships between chemical structure and specific end points. To assist the researcher in how to access the primary literature of genetic toxicology, teratogenesis, and carcinogenesis, three specific specialized information centers are discussed - Environmental Mutagen Information Center, Environmental Teratology Information Center, and Environmental Carcinogenesis Information Center. Also included are descriptions of information resources that contain evaluated (peer-reviewed) biological research results. The US Environmental Protection Agency Genetic Toxicology Program, the International Agency for Research on Cancer Monographs, and the Toxicology Data Bank are the best sources currently available to obtain peer-reviewed results for compounds tested for genotoxicity, carcinogenicity, and other toxicological end points. The value of published information lies in its use. It has become evident that most information cannot be accepted at face value for interpretation and analysis when subjected to stringent quality evaluation criteria. This deficit can be corrected by rigid editorship and the cognizance of authors. Increased interest in alternative methods to in vivo animal testing will be exemplified by use of short-term bioassays and in structure-activity relationship studies. With respect to this latter area, it must be remembered that mechanically (computer generated) derived data cannot substitute, at least at this stage, for data obtained from actual animal testing. The future of structure-activity relationship studies will rest only in their use as a predictive tool.

  7. Use of selected toxicology information resources in assessing relationships between chemical structure and biological activity.

    PubMed Central

    Wassom, J S

    1985-01-01

    This paper addresses the subject of the use of selected toxicology information resources in assessing relationships between chemical structure and specific biological end points. To assist the researcher in how to access the primary literature of genetic toxicology, teratogenesis, and carcinogenesis, three specific specialized information centers are discussed--Environmental Mutagen Information Center, Environmental Teratology Information Center, and Environmental Carcinogenesis Information Center. Also included are descriptions of information resources that contain evaluated (peer-reviewed) biological research results. The U.S. Environmental Protection Agency Genetic Toxicology Program, the International Agency for Research on Cancer Monographs, and the Toxicology Data Bank are the best sources currently available to obtain peer-reviewed results for compounds tested for genotoxicity, carcinogenicity, and other toxicological end points. The value of published information lies in its use. It has become evident that most information cannot be accepted at face value for interpretation and analysis when subjected to stringent quality evaluation criteria. This deficit can be corrected by rigid editorship and the cognizance of authors. Increased interest in alternative methods to in vivo animal testing will be exemplified by use of short-term bioassays and in structure-activity relationship studies. With respect to this latter area, it must be remembered that mechanically (computer generated) derived data cannot substitute, at least at this stage, for data obtained from actual animal testing. The future of structure-activity relationship studies will rest only in their use as a predictive tool. PMID:4065070

  8. Knowledge structure representation and automated updates in intelligent information management systems

    NASA Technical Reports Server (NTRS)

    Corey, Stephen; Carnahan, Richard S., Jr.

    1990-01-01

    A continuing effort to apply rapid prototyping and Artificial Intelligence techniques to problems associated with projected Space Station-era information management systems is examined. In particular, timely updating of the various databases and knowledge structures within the proposed intelligent information management system (IIMS) is critical to support decision making processes. Because of the significantly large amounts of data entering the IIMS on a daily basis, information updates will need to be automatically performed with some systems requiring that data be incorporated and made available to users within a few hours. Meeting these demands depends first, on the design and implementation of information structures that are easily modified and expanded, and second, on the incorporation of intelligent automated update techniques that will allow meaningful information relationships to be established. Potential techniques are studied for developing such an automated update capability and IIMS update requirements are examined in light of results obtained from the IIMS prototyping effort.

  9. The closed-mindedness that wasn’t: need for structure and expectancy-inconsistent information

    PubMed Central

    Kemmelmeier, Markus

    2015-01-01

    Social-cognitive researchers have typically assumed that individuals high in need for structure or need for closure tend to be closed-minded: they are motivated to resist or ignore information that is inconsistent with existing beliefs but instead they rely on category-based expectancies. The present paper argues that this conclusion is not necessarily warranted because previous studies did not allow individual differences in categorical processing to emerge and did not consider different distributions of category-relevant information. Using a person memory paradigm, Experiments 1 and 2 shows that, when categorical processing is optional, high need-for-structure individuals are especially likely to use this type processing to reduce uncertainty, which results in superior recall for expectancy-inconsistent information. Experiment 2 demonstrates that such information is also more likely to be used in judgment making, leading to judgmental moderation among high need-for-structure individuals. Experiments 3 and 4 used a person memory paradigm which requires categorical processing regardless of levels of need for structure. Experiments 3 and 4 demonstrate that, whether expectancy-consistent or -inconsistent information is recalled better is a function of whether the majority of available information is compatible or incompatible with an initial category-based expectancy. Experiment 4 confirmed that the extent to which high need-for-structure individuals attend to different types of information varies with their distribution. The discussion highlights that task affordances have a critical influence on the consequences of categorical processing for memory and social judgment. Thus, high need for structure does not necessarily equate closed-mindedness. PMID:26191017

  10. Accurate phase-shift velocimetry in rock.

    PubMed

    Shukla, Matsyendra Nath; Vallatos, Antoine; Phoenix, Vernon R; Holmes, William M

    2016-06-01

    Spatially resolved Pulsed Field Gradient (PFG) velocimetry techniques can provide precious information concerning flow through opaque systems, including rocks. This velocimetry data is used to enhance flow models in a wide range of systems, from oil behaviour in reservoir rocks to contaminant transport in aquifers. Phase-shift velocimetry is the fastest way to produce velocity maps but critical issues have been reported when studying flow through rocks and porous media, leading to inaccurate results. Combining PFG measurements for flow through Bentheimer sandstone with simulations, we demonstrate that asymmetries in the molecular displacement distributions within each voxel are the main source of phase-shift velocimetry errors. We show that when flow-related average molecular displacements are negligible compared to self-diffusion ones, symmetric displacement distributions can be obtained while phase measurement noise is minimised. We elaborate a complete method for the production of accurate phase-shift velocimetry maps in rocks and low porosity media and demonstrate its validity for a range of flow rates. This development of accurate phase-shift velocimetry now enables more rapid and accurate velocity analysis, potentially helping to inform both industrial applications and theoretical models. PMID:27111139

  11. Accurate phase-shift velocimetry in rock

    NASA Astrophysics Data System (ADS)

    Shukla, Matsyendra Nath; Vallatos, Antoine; Phoenix, Vernon R.; Holmes, William M.

    2016-06-01

    Spatially resolved Pulsed Field Gradient (PFG) velocimetry techniques can provide precious information concerning flow through opaque systems, including rocks. This velocimetry data is used to enhance flow models in a wide range of systems, from oil behaviour in reservoir rocks to contaminant transport in aquifers. Phase-shift velocimetry is the fastest way to produce velocity maps but critical issues have been reported when studying flow through rocks and porous media, leading to inaccurate results. Combining PFG measurements for flow through Bentheimer sandstone with simulations, we demonstrate that asymmetries in the molecular displacement distributions within each voxel are the main source of phase-shift velocimetry errors. We show that when flow-related average molecular displacements are negligible compared to self-diffusion ones, symmetric displacement distributions can be obtained while phase measurement noise is minimised. We elaborate a complete method for the production of accurate phase-shift velocimetry maps in rocks and low porosity media and demonstrate its validity for a range of flow rates. This development of accurate phase-shift velocimetry now enables more rapid and accurate velocity analysis, potentially helping to inform both industrial applications and theoretical models.

  12. Investigating information-processing performance of different command team structures in the NATO Problem Space.

    PubMed

    Stanton, Neville A; Rothrock, Ling; Harvey, Catherine; Sorensen, Linda

    2015-01-01

    The structure of command teams is a significant factor on their communications and ability to process, and act upon, information. The NATO Problem Space was used in this study to represent three of the main dimensions in the battle-space environment: familiarity, rate of change, and strength of information position. Results show that the five common team structures (chain, Y, circle, wheel and all-connected) did not generally perform as predicted in team literature. Findings suggest that under dynamic and highly variable conditions, high levels of synchronisation and trust should be present. On the other hand, synchronisation and trust are less important in hierarchical, highly centralised structures, because team members are more willing to accept the authority of a single leader and this tight control ensures that these teams can perform well as long as the Problem Space is familiar, information is explicit and the environment does not change. Practitioner Summary: Some types of team structures are better suited to particular constraints of the battle-space than others. This research has shown that the much touted all-connected structure is often the worst performing structure and that the traditional hierarchy of command and control has much merit in the digital information age. PMID:25992491

  13. Syntactic Structure and Information Structure: The Acquisition of Portuguese Clefts and "Be"-Fragments

    ERIC Educational Resources Information Center

    Lobo, Maria; Santos, Ana Lúcia; Soares-Jesel, Carla

    2016-01-01

    This article investigates the acquisition of different types of clefts and of "be"-fragments in European Portuguese. We first present the main syntactic and discourse properties of different cleft structures and of "be"-fragments in European Portuguese, and we discuss how data from first language acquisition may contribute to…

  14. Acquisition of 3d Information for Vanished Structure by Using Only AN Ancient Picture

    NASA Astrophysics Data System (ADS)

    Kunii, Y.; Sakamoto, R.

    2016-06-01

    In order to acquire 3D information for reconstruction of vanished historical structure, grasp of 3D shape of such structure was attempted by using an ancient picture. Generally, 3D information of a structure is acquired by photogrammetric theory which requires two or more pictures. This paper clarifies that the geometrical information of the structure was obtained only from an ancient picture, and 3D information was acquired. This kind of method was applied for an ancient picture of the Old Imperial Theatre. The Old Imperial Theatre in the picture is constituted by two-point perspective. Therefore, estimated value of focal length of camera, length of camera to the Old Imperial Theatre and some parameters were calculated by estimation of field angle, using body height as an index of length and some geometrical information. Consequently, 3D coordinate of 120 measurement points on the surface of the Old Imperial Theatre were calculated respectively, and 3DCG modeling of the Old Imperial Theatre was realized.

  15. Large-scale determination of previously unsolved protein structures using evolutionary information

    PubMed Central

    Ovchinnikov, Sergey; Kinch, Lisa; Park, Hahnbeom; Liao, Yuxing; Pei, Jimin; Kim, David E; Kamisetty, Hetunandan; Grishin, Nick V; Baker, David

    2015-01-01

    The prediction of the structures of proteins without detectable sequence similarity to any protein of known structure remains an outstanding scientific challenge. Here we report significant progress in this area. We first describe de novo blind structure predictions of unprecendented accuracy we made for two proteins in large families in the recent CASP11 blind test of protein structure prediction methods by incorporating residue–residue co-evolution information in the Rosetta structure prediction program. We then describe the use of this method to generate structure models for 58 of the 121 large protein families in prokaryotes for which three-dimensional structures are not available. These models, which are posted online for public access, provide structural information for the over 400,000 proteins belonging to the 58 families and suggest hypotheses about mechanism for the subset for which the function is known, and hypotheses about function for the remainder. DOI: http://dx.doi.org/10.7554/eLife.09248.001 PMID:26335199

  16. Modeling proteins using a super-secondary structure library and NMR chemical shift information

    PubMed Central

    Menon, Vilas; Vallat, Brinda; Dybas, Joseph M.; Fiser, Andras

    2013-01-01

    Summary A remaining challenge in protein modeling is to predict structures for sequences that do not share recognizable sequence similarity to any experimentally solved structure. This challenge can be addressed by hybrid algorithms that utilize easily obtainable experimental data and carry a limited amount of indirect structural information. Based on earlier observations, the library of protein super-secondary structure motifs (Smotifs) saturated about a decade ago, and new folds discovered since then are novel combinations of existing Smotifs. This observation suggests that it should be possible to build any structure, of either a known or yet to be discovered fold, from a combination of existing Smotifs derived from already known structures. In the absence of any sequence similarity signal, limited experimental data can be used to relate the backbone conformations of Smotifs between target proteins and known experimental structures. Here we present a modeling algorithm that relies on an exhaustive Smotif library and on NMR chemical shift patterns without any input of primary sequence information. In a test of 102 proteins with unique folds, the algorithm delivered 90 homology model quality models, among them 24 high quality ones, and a topologically correct solution for almost all cases. Detailed analysis of the method’s performance suggests that further improvement can be achieved by improving sampling algorithms and developing more precise tools that predict dihedral angle preferences from chemical shift assignments. The current approach opens a venue to address the modeling of larger protein structures for which chemical shifts are available. PMID:23685209

  17. YAdumper: extracting and translating large information volumes from relational databases to structured flat files.

    PubMed

    Fernández, José M; Valencia, Alfonso

    2004-10-12

    Downloading the information stored in relational databases into XML and other flat formats is a common task in bioinformatics. This periodical dumping of information requires considerable CPU time, disk and memory resources. YAdumper has been developed as a purpose-specific tool to deal with the integral structured information download of relational databases. YAdumper is a Java application that organizes database extraction following an XML template based on an external Document Type Declaration. Compared with other non-native alternatives, YAdumper substantially reduces memory requirements and considerably improves writing performance. PMID:15117748

  18. New law requires 'medically accurate' lesson plans.

    PubMed

    1999-09-17

    The California Legislature has passed a bill requiring all textbooks and materials used to teach about AIDS be medically accurate and objective. Statements made within the curriculum must be supported by research conducted in compliance with scientific methods, and published in peer-reviewed journals. Some of the current lesson plans were found to contain scientifically unsupported and biased information. In addition, the bill requires material to be "free of racial, ethnic, or gender biases." The legislation is supported by a wide range of interests, but opposed by the California Right to Life Education Fund, because they believe it discredits abstinence-only material. PMID:11366835

  19. BeEP Server: using evolutionary information for quality assessment of protein structure models

    PubMed Central

    Palopoli, Nicolas; Lanzarotti, Esteban; Parisi, Gustavo

    2013-01-01

    The BeEP Server (http://www.embnet.qb.fcen.uba.ar/embnet/beep.php) is an online resource aimed to help in the endgame of protein structure prediction. It is able to rank submitted structural models of a protein through an explicit use of evolutionary information, a criterion differing from structural or energetic considerations commonly used in other assessment programs. The idea behind BeEP (Best Evolutionary Pattern) is to benefit from the substitution pattern derived from structural constraints present in a set of homologous proteins adopting a given protein conformation. The BeEP method uses a model of protein evolution that takes into account the structure of a protein to build site-specific substitution matrices. The suitability of these substitution matrices is assessed through maximum likelihood calculations from which position-specific and global scores can be derived. These scores estimate how well the structural constraints derived from each structural model are represented in a sequence alignment of homologous proteins. Our assessment on a subset of proteins from the Critical Assessment of techniques for protein Structure Prediction (CASP) experiment has shown that BeEP is capable of discriminating the models and selecting one or more native-like structures. Moreover, BeEP is not explicitly parameterized to find structural similarities between models and given targets, potentially helping to explore the conformational ensemble of the native state. PMID:23729471

  20. Analysis of information gain and Kolmogorov complexity for structural evaluation of cellular automata configurations

    NASA Astrophysics Data System (ADS)

    Javaheri Javid, Mohammad Ali; Blackwell, Tim; Zimmer, Robert; Majid al-Rifaie, Mohammad

    2016-04-01

    Shannon entropy fails to discriminate structurally different patterns in two-dimensional images. We have adapted information gain measure and Kolmogorov complexity to overcome the shortcomings of entropy as a measure of image structure. The measures are customised to robustly quantify the complexity of images resulting from multi-state cellular automata (CA). Experiments with a two-dimensional multi-state cellular automaton demonstrate that these measures are able to predict some of the structural characteristics, symmetry and orientation of CA generated patterns.

  1. Violations of Information Structure: An Electrophysiological Study of Answers to Wh-Questions

    ERIC Educational Resources Information Center

    Cowles, H. W.; Kluender, Robert; Kutas, Marta; Polinsky, Maria

    2007-01-01

    This study investigates brain responses to violations of information structure in wh-question-answer pairs, with particular emphasis on violations of focus assignment in it-clefts (It was the queen that silenced the banker). Two types of ERP responses in answers to wh-questions were found. First, all words in the focus-marking (cleft) position…

  2. Rhetorical Structure of Scientific Articles: The Case for Argumentational Analysis in Information Retrieval.

    ERIC Educational Resources Information Center

    Kircz, Joost G.

    1991-01-01

    Addresses problems with automated bibliographic and full-text storage of scientific articles. The role of the scientific article is described, the structure is explained, current indexing and information retrieval techniques are criticized, new possibilities using a rhetoric syntax or argumentational syntax are explored, and the use of hypertext…

  3. A Structural Contingency Theory Model of Library and Technology Partnerships within an Academic Library Information Commons

    ERIC Educational Resources Information Center

    Tuai, Cameron K.

    2011-01-01

    The integration of librarians and technologists to deliver information services represents a new and potentially costly organizational challenge for many library administrators. To understand better how to control the costs of integration, the research presented here will use structural contingency theory to study the coordination of librarians…

  4. Information Structure of Native English-Speaking ESOL Teachers in Grammar Explanations

    ERIC Educational Resources Information Center

    Malupa-Kim, Miralynn Faigao

    2011-01-01

    The Problem: The purpose of this study was to identify and analyze the information structure of native-English speaking (NES) ESOL teachers in giving explanations in a grammar class at an Intensive English Program (IEP) at a university in southern California Method: This mixed-method study employed a sequential-exploratory design. Six grammar…

  5. Discovering More Chemical Concepts from 3D Chemical Information Searches of Crystal Structure Databases

    ERIC Educational Resources Information Center

    Rzepa, Henry S.

    2016-01-01

    Three new examples are presented illustrating three-dimensional chemical information searches of the Cambridge structure database (CSD) from which basic core concepts in organic and inorganic chemistry emerge. These include connecting the regiochemistry of aromatic electrophilic substitution with the geometrical properties of hydrogen bonding…

  6. Reaching Agreement: The Structure & Pragmatics of Critical Care Nurses' Informal Argument

    ERIC Educational Resources Information Center

    Hagler, Debra A.; Brem, Sarah K.

    2008-01-01

    The hospital critical care unit provides an authentic, high-stakes setting for studying reasoning, argumentation, and discourse. In particular, it allows examination of structural and pragmatic features of informal collaborative argument created while participants are engaged in familiar, meaningful activities central to their work. The nursing…

  7. 40 CFR 86.406-78 - Introduction, structure of subpart, further information.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 18 2010-07-01 2010-07-01 false Introduction, structure of subpart, further information. 86.406-78 Section 86.406-78 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) CONTROL OF EMISSIONS FROM NEW AND IN-USE HIGHWAY VEHICLES AND ENGINES Emission Regulations for 1978...

  8. The Importance of Providing Background Information on the Structure and Scoring of Performance Assessments.

    ERIC Educational Resources Information Center

    Fuchs, Lynn S.; Fuchs, Douglas; Karns, Kathy; Hamlett, Carol L.; Dutka, Sue; Katzaroff, Michelle

    2000-01-01

    Examined the effects of providing students with background information about the structure and scoring of mathematics performance assessments (PA). Results for 187 elementary school students who had PA orientation and 182 who did not show the effects of test wiseness training for average and above-average students, but not for below-average…

  9. The Clause-Initial Position in L2 German Declaratives: Transfer of Information Structure

    ERIC Educational Resources Information Center

    Bohnacker, Ute; Rosen, Christina

    2008-01-01

    This article investigates the information structure of verb-second (V2) declaratives in Swedish, German, and nonnative German. Even though almost any type of element can occur in the so-called prefield, the clause-initial preverbal position of V2 declaratives, we have found language-specific patterns in native-speaker corpora: The frequencies of…

  10. The Structure of Informal Social Networks of Persons with Profound Intellectual and Multiple Disabilities

    ERIC Educational Resources Information Center

    Kamstra, A.; van der Putten, A. A. J.; Vlaskamp, C.

    2015-01-01

    Background: Persons with less severe disabilities are able to express their needs and show initiatives in social contacts, persons with profound intellectual and multiple disabilities (PIMD), however, depend on others for this. This study analysed the structure of informal networks of persons with PIMD. Materials and Methods: Data concerning the…

  11. Information Structure and Practice as Facilitators of Deaf Users' Navigation in Textual Websites

    ERIC Educational Resources Information Center

    Fajardo, I.; Canas, J. J.; Salmeron, L.; Abascal, J.

    2009-01-01

    Deaf users might find it difficult to navigate through websites with textual content which, for many of them, constitutes the written representation of a non-native oral language. With the aim of testing how the information structure could compensate for this difficulty, 27 prelingual deaf users of sign language were asked to search a set of…

  12. Word Order and Information Structure in Czech 3- and 4-Year-Olds' Comprehension

    ERIC Educational Resources Information Center

    Smolík, Filip

    2015-01-01

    This article reports on an experiment that examined the comprehension of transitive sentences in Czech children and its relationship to case marking, word order and information structure. A total of 107 Czech children aged 2;9-4;5 were tested for comprehension of noun-verb-noun sentences in which word order and given-new status of individual nouns…

  13. Informal Numeracy Skills: The Structure and Relations among Numbering, Relations, and Arithmetic Operations in Preschool

    ERIC Educational Resources Information Center

    Purpura, David J.; Lonigan, Christopher J.

    2013-01-01

    Validating the structure of informal numeracy skills is critical to understanding the developmental trajectories of mathematics skills at early ages; however, little research has been devoted to construct evaluation of the Numbering, Relations, and Arithmetic Operations domains. This study was designed to address this knowledge gap by examining…

  14. Multimodal Image Reconstruction Using Supplementary Structural Information in Total Variation Regularization

    NASA Astrophysics Data System (ADS)

    Kazantsev, Daniil; Lionheart, William R. B.; Withers, Philip J.; Lee, Peter D.

    2014-11-01

    In this paper, we propose an iterative reconstruction algorithm which uses available information from one dataset collected using one modality to increase the resolution and signal-to-noise ratio of one collected by another modality. The method operates on the structural information only which increases its suitability across various applications. Consequently, the main aim of this method is to exploit available supplementary data within the regularization framework. The source of primary and supplementary datasets can be acquired using complementary imaging modes where different types of information are obtained (e.g. in medical imaging: anatomical and functional). It is shown by extracting structural information from the supplementary image (direction of level sets) one can enhance the resolution of the other image. Notably, the method enhances edges that are common to both images while not suppressing features that show high contrast in the primary image alone. In our iterative algorithm we use available structural information within a modified total variation penalty term. We provide numerical experiments to show the advantages and feasibility of the proposed technique in comparison to other methods.

  15. Multimodal Image Reconstruction Using Supplementary Structural Information in Total Variation Regularization.

    PubMed

    Kazantsev, Daniil; Lionheart, William R B; Withers, Philip J; Lee, Peter D

    2014-01-01

    In this paper, we propose an iterative reconstruction algorithm which uses available information from one dataset collected using one modality to increase the resolution and signal-to-noise ratio of one collected by another modality. The method operates on the structural information only which increases its suitability across various applications. Consequently, the main aim of this method is to exploit available supplementary data within the regularization framework. The source of primary and supplementary datasets can be acquired using complementary imaging modes where different types of information are obtained (e.g. in medical imaging: anatomical and functional). It is shown by extracting structural information from the supplementary image (direction of level sets) one can enhance the resolution of the other image. Notably, the method enhances edges that are common to both images while not suppressing features that show high contrast in the primary image alone. In our iterative algorithm we use available structural information within a modified total variation penalty term. We provide numerical experiments to show the advantages and feasibility of the proposed technique in comparison to other methods. PMID:25484635

  16. Photoacoustic computed tomography without accurate ultrasonic transducer responses

    NASA Astrophysics Data System (ADS)

    Sheng, Qiwei; Wang, Kun; Xia, Jun; Zhu, Liren; Wang, Lihong V.; Anastasio, Mark A.

    2015-03-01

    Conventional photoacoustic computed tomography (PACT) image reconstruction methods assume that the object and surrounding medium are described by a constant speed-of-sound (SOS) value. In order to accurately recover fine structures, SOS heterogeneities should be quantified and compensated for during PACT reconstruction. To address this problem, several groups have proposed hybrid systems that combine PACT with ultrasound computed tomography (USCT). In such systems, a SOS map is reconstructed first via USCT. Consequently, this SOS map is employed to inform the PACT reconstruction method. Additionally, the SOS map can provide structural information regarding tissue, which is complementary to the functional information from the PACT image. We propose a paradigm shift in the way that images are reconstructed in hybrid PACT-USCT imaging. Inspired by our observation that information about the SOS distribution is encoded in PACT measurements, we propose to jointly reconstruct the absorbed optical energy density and SOS distributions from a combined set of USCT and PACT measurements, thereby reducing the two reconstruction problems into one. This innovative approach has several advantages over conventional approaches in which PACT and USCT images are reconstructed independently: (1) Variations in the SOS will automatically be accounted for, optimizing PACT image quality; (2) The reconstructed PACT and USCT images will possess minimal systematic artifacts because errors in the imaging models will be optimally balanced during the joint reconstruction; (3) Due to the exploitation of information regarding the SOS distribution in the full-view PACT data, our approach will permit high-resolution reconstruction of the SOS distribution from sparse array data.

  17. Accurate calculation of the absolute free energy of binding for drug molecules† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c5sc02678d Click here for additional data file.

    PubMed Central

    Aldeghi, Matteo; Heifetz, Alexander; Bodkin, Michael J.; Knapp, Stefan

    2016-01-01

    Accurate prediction of binding affinities has been a central goal of computational chemistry for decades, yet remains elusive. Despite good progress, the required accuracy for use in a drug-discovery context has not been consistently achieved for drug-like molecules. Here, we perform absolute free energy calculations based on a thermodynamic cycle for a set of diverse inhibitors binding to bromodomain-containing protein 4 (BRD4) and demonstrate that a mean absolute error of 0.6 kcal mol–1 can be achieved. We also show a similar level of accuracy (1.0 kcal mol–1) can be achieved in pseudo prospective approach. Bromodomains are epigenetic mark readers that recognize acetylation motifs and regulate gene transcription, and are currently being investigated as therapeutic targets for cancer and inflammation. The unprecedented accuracy offers the exciting prospect that the binding free energy of drug-like compounds can be predicted for pharmacologically relevant targets. PMID:26798447

  18. Investigating dynamical information transfer in the brain following a TMS pulse: Insights from structural architecture.

    PubMed

    Amico, Enrico; Van Mierlo, Pieter; Marinazzo, Daniele; Laureys, Steven

    2015-01-01

    Transcranial magnetic stimulation (TMS) has been used for more than 20 years to investigate connectivity and plasticity in the human cortex. By combining TMS with high-density electroencephalography (hd-EEG), one can stimulate any cortical area and measure the effects produced by this perturbation in the rest of the cerebral cortex. The purpose of this paper is to investigate changes of information flow in the brain after TMS from a functional and structural perspective, using multimodal modeling of source reconstructed TMS/hd-EEG recordings and DTI tractography. We prove how brain dynamics induced by TMS is constrained and driven by its structure, at different spatial and temporal scales, especially when considering cross-frequency interactions. These results shed light on the function-structure organization of the brain network at the global level, and on the huge variety of information contained in it. PMID:26737511

  19. Accurate Mass Measurements in Proteomics

    SciTech Connect

    Liu, Tao; Belov, Mikhail E.; Jaitly, Navdeep; Qian, Weijun; Smith, Richard D.

    2007-08-01

    proteins can also be extensively modified by PTMs26-31 or by their interactions with other biomolecules or small molecules.32,33 Thus, it is highly desirable that proteins, the primary functional macromolecules involved in almost all biological activities, can be studied directly and systematically to determine their diverse properties and interplay. Such proteome-wide analysis is expected to provide a wealth of biological information, such as sequence, quantity, PTMs, interactions, activities, subcellular distribution and structure of proteins, which is critical to the comprehensive understanding of the biological systems. However, the de novo analysis of proteins isolated from cells, tissues or bodily fluids poses significant challenges due to the tremendous complexity and depth of the proteome, which necessitates high-throughput and highly sensitive analytical techniques. It is therefore not surprising that mass spectrometry (MS) has become an indispensable technology for proteome analysis.

  20. The thermodynamic cost of accurate sensory adaptation

    NASA Astrophysics Data System (ADS)

    Tu, Yuhai

    2015-03-01

    Living organisms need to obtain and process environment information accurately in order to make decisions critical for their survival. Much progress have been made in identifying key components responsible for various biological functions, however, major challenges remain to understand system-level behaviors from the molecular-level knowledge of biology and to unravel possible physical principles for the underlying biochemical circuits. In this talk, we will present some recent works in understanding the chemical sensory system of E. coli by combining theoretical approaches with quantitative experiments. We focus on addressing the questions on how cells process chemical information and adapt to varying environment, and what are the thermodynamic limits of key regulatory functions, such as adaptation.

  1. Systematizing Web Search through a Meta-Cognitive, Systems-Based, Information Structuring Model (McSIS)

    ERIC Educational Resources Information Center

    Abuhamdieh, Ayman H.; Harder, Joseph T.

    2015-01-01

    This paper proposes a meta-cognitive, systems-based, information structuring model (McSIS) to systematize online information search behavior based on literature review of information-seeking models. The General Systems Theory's (GST) prepositions serve as its framework. Factors influencing information-seekers, such as the individual learning…

  2. Systematic Study of Information Measures, Statistical Complexity and Atomic Structure Properties

    NASA Astrophysics Data System (ADS)

    Chatzisavvas, K. Ch.; Tserkis, S. T.; Panos, C. P.; Moustakidis, Ch. C.

    2015-05-01

    We present a comparative study of several information and statistical complexity measures in order to examine a possible correlation with certain experimental properties of atomic structure. Comparisons are also carried out quantitatively using Pearson correlation coefficient. In particular, it is shown that Fisher information in momentum space is very sensitive to shell effects. It is also seen that three measures expressed in momentum space that is Fisher information, Fisher-Shannon plane and LMC complexity are associated with atomic radius, ionization energy, electronegativity, and atomic dipole polarizability. Our results indicate that a momentum space treatment of atomic periodicity is superior to a position space one. Finally we present a relation that emerges between Fisher information and the second moment of the probability distribution in momentum space i.e. an energy functional of interest in (e,2e) experiments.

  3. Two applications of information extraction to biological science journal articles: enzyme interactions and protein structures.

    PubMed

    Humphreys, K; Demetriou, G; Gaizauskas, R

    2000-01-01

    Information extraction technology, as defined and developed through the U.S. DARPA Message Understanding Conferences (MUCs), has proved successful at extracting information primarily from newswire texts and primarily in domains concerned with human activity. In this paper we consider the application of this technology to the extraction of information from scientific journal papers in the area of molecular biology. In particular, we describe how an information extraction system designed to participate in the MUC exercises has been modified for two bioinformatics applications: EMPathIE, concerned with enzyme and metabolic pathways; and PASTA, concerned with protein structure. Progress to date provides convincing grounds for believing that IE techniques will deliver novel and effective ways for scientists to make use of the core literature which defines their disciplines. PMID:10902198

  4. Molecular dynamics of protein kinase-inhibitor complexes: a valid structural information.

    PubMed

    Caballero, Julio; Alzate-Morales, Jans H

    2012-01-01

    Protein kinases (PKs) are key components of protein phosphorylation based signaling networks in eukaryotic cells. They have been identified as being implicated in many diseases. High-resolution X-ray crystallographic data exist for many PKs and, in many cases, these structures are co-complexed with inhibitors. Although this valuable information confirms the precise structure of PKs and their complexes, it ignores the dynamic movements of the structures which are relevant to explain the affinities and selectivity of the ligands, to characterize the thermodynamics of the solvated complexes, and to derive predictive models. Atomistic molecular dynamics (MD) simulations present a convenient way to study PK-inhibitor complexes and have been increasingly used in recent years in structure-based drug design. MD is a very useful computational method and a great counterpart for experimentalists, which helps them to derive important additional molecular information. That enables them to follow and understand structure and dynamics of protein-ligand systems with extreme molecular detail on scales where motion of individual atoms can be tracked. MD can be used to sample dynamic molecular processes, and can be complemented with more advanced computational methods (e.g., free energy calculations, structure-activity relationship analysis). This review focuses on the most commonly applications to study PK-inhibitor complexes using MD simulations. Our aim is that researchers working in the design of PK inhibitors be aware of the benefits of this powerful tool in the design of potent and selective PK inhibitors. PMID:22571663

  5. Protein Structure and Evolution: Are They Constrained Globally by a Principle Derived from Information Theory?

    PubMed Central

    Hatton, Leslie; Warr, Gregory

    2015-01-01

    That the physicochemical properties of amino acids constrain the structure, function and evolution of proteins is not in doubt. However, principles derived from information theory may also set bounds on the structure (and thus also the evolution) of proteins. Here we analyze the global properties of the full set of proteins in release 13-11 of the SwissProt database, showing by experimental test of predictions from information theory that their collective structure exhibits properties that are consistent with their being guided by a conservation principle. This principle (Conservation of Information) defines the global properties of systems composed of discrete components each of which is in turn assembled from discrete smaller pieces. In the system of proteins, each protein is a component, and each protein is assembled from amino acids. Central to this principle is the inter-relationship of the unique amino acid count and total length of a protein and its implications for both average protein length and occurrence of proteins with specific unique amino acid counts. The unique amino acid count is simply the number of distinct amino acids (including those that are post-translationally modified) that occur in a protein, and is independent of the number of times that the particular amino acid occurs in the sequence. Conservation of Information does not operate at the local level (it is independent of the physicochemical properties of the amino acids) where the influences of natural selection are manifest in the variety of protein structure and function that is well understood. Rather, this analysis implies that Conservation of Information would define the global bounds within which the whole system of proteins is constrained; thus it appears to be acting to constrain evolution at a level different from natural selection, a conclusion that appears counter-intuitive but is supported by the studies described herein. PMID:25970335

  6. TagLine: Information Extraction for Semi-Structured Text in Medical Progress Notes

    PubMed Central

    Finch, Dezon K.; McCart, James A.; Luther, Stephen L.

    2014-01-01

    Statistical text mining and natural language processing have been shown to be effective for extracting useful information from medical documents. However, neither technique is effective at extracting the information stored in semi-structure text elements. A prototype system (TagLine) was developed to extract information from the semi-structured text using machine learning and a rule based annotator. Features for the learning machine were suggested by prior work, and by examining text, and selecting attributes that help distinguish classes of text lines. Classes were derived empirically from text and guided by an ontology developed by the VHA’s Consortium for Health Informatics Research (CHIR). Decision trees were evaluated for class predictions on 15,103 lines of text achieved an overall accuracy of 98.5 percent. The class labels applied to the lines were then used for annotating semi-structured text elements. TagLine achieved F-measure over 0.9 for each of the structures, which included tables, slots and fillers. PMID:25954358

  7. TagLine: Information Extraction for Semi-Structured Text in Medical Progress Notes.

    PubMed

    Finch, Dezon K; McCart, James A; Luther, Stephen L

    2014-01-01

    Statistical text mining and natural language processing have been shown to be effective for extracting useful information from medical documents. However, neither technique is effective at extracting the information stored in semi-structure text elements. A prototype system (TagLine) was developed to extract information from the semi-structured text using machine learning and a rule based annotator. Features for the learning machine were suggested by prior work, and by examining text, and selecting attributes that help distinguish classes of text lines. Classes were derived empirically from text and guided by an ontology developed by the VHA's Consortium for Health Informatics Research (CHIR). Decision trees were evaluated for class predictions on 15,103 lines of text achieved an overall accuracy of 98.5 percent. The class labels applied to the lines were then used for annotating semi-structured text elements. TagLine achieved F-measure over 0.9 for each of the structures, which included tables, slots and fillers. PMID:25954358

  8. Structuration and sensemaking: frameworks for understanding the management of health information systems in the ICU.

    PubMed

    Ghosh, Tip

    2007-01-01

    This paper will describe two alternate conceptual frameworks (i.e. Structuration and Sensemaking) that will help to describe and provide insight into how best to implement health information systems in ICUs throughout the globe. Structuration and sensemaking are two competing ways to view the social world within hospitals. To examine the impact of information technology in health care organizations, it is important to explore the dynamic interplay between clinical decisionmaking, outcomes of HIT implementation, and individual characteristics of the organizational setting. The adaptation of information technology within health care organizations is by its very nature quite complex. The recursive pattern of social interactions that shape the implementation of technologies within that setting is key. Structuration theory provides an understanding of human work as social interaction within that organizational culture, mediated by artifacts such as tools, language, rules and procedures, and open to change. The ICU provides multiple opportunities for sensemaking. It involves caring for multiple patients simultaneously; is subject to high levels of uncertainty and is provided under significant time constraints. It is highly interdependent work, necessitating shared sensemaking as well as individual sensemaking. Sensemaking is made partially visible in this context as clinicians communicate to each other what they think is the cause of the patient's symptoms and how to treat them in the form of discussions about patient care, consultation requests, ancillary testing, and the electronic medical record. The collaborative nature of work in the ICU lends itself to the application of sensemaking and structuration theories. PMID:17917180

  9. Brain white matter structure and information processing speed in healthy older age.

    PubMed

    Kuznetsova, Ksenia A; Maniega, Susana Muñoz; Ritchie, Stuart J; Cox, Simon R; Storkey, Amos J; Starr, John M; Wardlaw, Joanna M; Deary, Ian J; Bastin, Mark E

    2016-07-01

    Cognitive decline, especially the slowing of information processing speed, is associated with normal ageing. This decline may be due to brain cortico-cortical disconnection caused by age-related white matter deterioration. We present results from a large, narrow age range cohort of generally healthy, community-dwelling subjects in their seventies who also had their cognitive ability tested in youth (age 11 years). We investigate associations between older age brain white matter structure, several measures of information processing speed and childhood cognitive ability in 581 subjects. Analysis of diffusion tensor MRI data using Tract-based Spatial Statistics (TBSS) showed that all measures of information processing speed, as well as a general speed factor composed from these tests (g speed), were significantly associated with fractional anisotropy (FA) across the white matter skeleton rather than in specific tracts. Cognitive ability measured at age 11 years was not associated with older age white matter FA, except for the g speed-independent components of several individual processing speed tests. These results indicate that quicker and more efficient information processing requires global connectivity in older age, and that associations between white matter FA and information processing speed (both individual test scores and g speed), unlike some other aspects of later life brain structure, are generally not accounted for by cognitive ability measured in youth. PMID:26254904

  10. Mutual information reveals multiple structural relaxation mechanisms in a model glass former

    PubMed Central

    Dunleavy, Andrew J.; Wiesner, Karoline; Yamamoto, Ryoichi; Royall, C. Patrick

    2015-01-01

    Among the key challenges to our understanding of solidification in the glass transition is that it is accompanied by little apparent change in structure. Recently, geometric motifs have been identified in glassy liquids, but a causal link between these motifs and solidification remains elusive. One ‘smoking gun’ for such a link would be identical scaling of structural and dynamic lengthscales on approaching the glass transition, but this is highly controversial. Here we introduce an information theoretic approach to determine correlations in displacement for particle relaxation encoded in the initial configuration of a glass-forming liquid. We uncover two populations of particles, one inclined to relax quickly, the other slowly. Each population is correlated with local density and geometric motifs. Our analysis further reveals a dynamic lengthscale similar to that associated with structural properties, which may resolve the discrepancy between structural and dynamic lengthscales. PMID:25608791

  11. Predict amine solution properties accurately

    SciTech Connect

    Cheng, S.; Meisen, A.; Chakma, A.

    1996-02-01

    Improved process design begins with using accurate physical property data. Especially in the preliminary design stage, physical property data such as density viscosity, thermal conductivity and specific heat can affect the overall performance of absorbers, heat exchangers, reboilers and pump. These properties can also influence temperature profiles in heat transfer equipment and thus control or affect the rate of amine breakdown. Aqueous-amine solution physical property data are available in graphical form. However, it is not convenient to use with computer-based calculations. Developed equations allow improved correlations of derived physical property estimates with published data. Expressions are given which can be used to estimate physical properties of methyldiethanolamine (MDEA), monoethanolamine (MEA) and diglycolamine (DGA) solutions.

  12. Accurate thickness measurement of graphene

    NASA Astrophysics Data System (ADS)

    Shearer, Cameron J.; Slattery, Ashley D.; Stapleton, Andrew J.; Shapter, Joseph G.; Gibson, Christopher T.

    2016-03-01

    Graphene has emerged as a material with a vast variety of applications. The electronic, optical and mechanical properties of graphene are strongly influenced by the number of layers present in a sample. As a result, the dimensional characterization of graphene films is crucial, especially with the continued development of new synthesis methods and applications. A number of techniques exist to determine the thickness of graphene films including optical contrast, Raman scattering and scanning probe microscopy techniques. Atomic force microscopy (AFM), in particular, is used extensively since it provides three-dimensional images that enable the measurement of the lateral dimensions of graphene films as well as the thickness, and by extension the number of layers present. However, in the literature AFM has proven to be inaccurate with a wide range of measured values for single layer graphene thickness reported (between 0.4 and 1.7 nm). This discrepancy has been attributed to tip-surface interactions, image feedback settings and surface chemistry. In this work, we use standard and carbon nanotube modified AFM probes and a relatively new AFM imaging mode known as PeakForce tapping mode to establish a protocol that will allow users to accurately determine the thickness of graphene films. In particular, the error in measuring the first layer is reduced from 0.1-1.3 nm to 0.1-0.3 nm. Furthermore, in the process we establish that the graphene-substrate adsorbate layer and imaging force, in particular the pressure the tip exerts on the surface, are crucial components in the accurate measurement of graphene using AFM. These findings can be applied to other 2D materials.

  13. Structure, Function, and Propagation of Information across Living Two, Four, and Eight Node Degree Topologies.

    PubMed

    Alagapan, Sankaraleengam; Franca, Eric; Pan, Liangbin; Leondopulos, Stathis; Wheeler, Bruce C; DeMarse, Thomas B

    2016-01-01

    In this study, we created four network topologies composed of living cortical neurons and compared resultant structural-functional dynamics including the nature and quality of information transmission. Each living network was composed of living cortical neurons and were created using microstamping of adhesion promoting molecules and each was "designed" with different levels of convergence embedded within each structure. Networks were cultured over a grid of electrodes that permitted detailed measurements of neural activity at each node in the network. Of the topologies we tested, the "Random" networks in which neurons connect based on their own intrinsic properties transmitted information embedded within their spike trains with higher fidelity relative to any other topology we tested. Within our patterned topologies in which we explicitly manipulated structure, the effect of convergence on fidelity was dependent on both topology and time-scale (rate vs. temporal coding). A more detailed examination using tools from network analysis revealed that these changes in fidelity were also associated with a number of other structural properties including a node's degree, degree-degree correlations, path length, and clustering coefficients. Whereas information transmission was apparent among nodes with few connections, the greatest transmission fidelity was achieved among the few nodes possessing the highest number of connections (high degree nodes or putative hubs). These results provide a unique view into the relationship between structure and its affect on transmission fidelity, at least within these small neural populations with defined network topology. They also highlight the potential role of tools such as microstamp printing and microelectrode array recordings to construct and record from arbitrary network topologies to provide a new direction in which to advance the study of structure-function relationships. PMID:26973833

  14. A method for detecting damage-induced nonlinearities in structures using information theory

    NASA Astrophysics Data System (ADS)

    Nichols, J. M.; Seaver, M.; Trickey, S. T.

    2006-10-01

    In this work a new approach is presented for detecting the presence of damage-induced nonlinearities in structures from measurements of structural dynamics. Two different information-theoretic (IT) measures, the time-delayed mutual information and the time-delayed transfer entropy are used to provide a probabilistic measure of the coupling between structural components. These measures may be used to capture both linear and nonlinear relationships among time-series data. The formula for both quantities is derived for a linear, five degree-of-freedom system subject to Gaussian excitation. An algorithm is then described for computing the IT metrics from time-series data and results are shown to agree with theory. We then show that as the coupling between the structure's components changes from linear to nonlinear the "information flow" can be used to indicate the degree of nonlinearity. Deviations from a linear model are quantified statistically by generating surrogate data sets that, by construction, possess only linear (second-order) correlations. We then apply the proposed algorithms to both the original data and the surrogates. Differences in the results are shown to be proportional to the degree of nonlinearity. This result is shown to be independent of global changes in stiffness and is therefore unaffected by certain models of environmental variability. Furthermore, the method provides an absolute measure of nonlinearity and therefore does not require a baseline data set for making comparisons. This approach is discussed in the context of structural health monitoring where damage is often associated with structural nonlinearity.

  15. Resistance and Security Index of Networks: Structural Information Perspective of Network Security

    NASA Astrophysics Data System (ADS)

    Li, Angsheng; Hu, Qifu; Liu, Jun; Pan, Yicheng

    2016-06-01

    Recently, Li and Pan defined the metric of the K-dimensional structure entropy of a structured noisy dataset G to be the information that controls the formation of the K-dimensional structure of G that is evolved by the rules, order and laws of G, excluding the random variations that occur in G. Here, we propose the notion of resistance of networks based on the one- and two-dimensional structural information of graphs. Given a graph G, we define the resistance of G, written , as the greatest overall number of bits required to determine the code of the module that is accessible via random walks with stationary distribution in G, from which the random walks cannot escape. We show that the resistance of networks follows the resistance law of networks, that is, for a network G, the resistance of G is , where and are the one- and two-dimensional structure entropies of G, respectively. Based on the resistance law, we define the security index of a network G to be the normalised resistance of G, that is, . We show that the resistance and security index are both well-defined measures for the security of the networks.

  16. Resistance and Security Index of Networks: Structural Information Perspective of Network Security

    PubMed Central

    Li, Angsheng; Hu, Qifu; Liu, Jun; Pan, Yicheng

    2016-01-01

    Recently, Li and Pan defined the metric of the K-dimensional structure entropy of a structured noisy dataset G to be the information that controls the formation of the K-dimensional structure of G that is evolved by the rules, order and laws of G, excluding the random variations that occur in G. Here, we propose the notion of resistance of networks based on the one- and two-dimensional structural information of graphs. Given a graph G, we define the resistance of G, written , as the greatest overall number of bits required to determine the code of the module that is accessible via random walks with stationary distribution in G, from which the random walks cannot escape. We show that the resistance of networks follows the resistance law of networks, that is, for a network G, the resistance of G is , where and are the one- and two-dimensional structure entropies of G, respectively. Based on the resistance law, we define the security index of a network G to be the normalised resistance of G, that is, . We show that the resistance and security index are both well-defined measures for the security of the networks. PMID:27255783

  17. Resistance and Security Index of Networks: Structural Information Perspective of Network Security.

    PubMed

    Li, Angsheng; Hu, Qifu; Liu, Jun; Pan, Yicheng

    2016-01-01

    Recently, Li and Pan defined the metric of the K-dimensional structure entropy of a structured noisy dataset G to be the information that controls the formation of the K-dimensional structure of G that is evolved by the rules, order and laws of G, excluding the random variations that occur in G. Here, we propose the notion of resistance of networks based on the one- and two-dimensional structural information of graphs. Given a graph G, we define the resistance of G, written , as the greatest overall number of bits required to determine the code of the module that is accessible via random walks with stationary distribution in G, from which the random walks cannot escape. We show that the resistance of networks follows the resistance law of networks, that is, for a network G, the resistance of G is , where and are the one- and two-dimensional structure entropies of G, respectively. Based on the resistance law, we define the security index of a network G to be the normalised resistance of G, that is, . We show that the resistance and security index are both well-defined measures for the security of the networks. PMID:27255783

  18. Improving protein fold recognition using the amalgamation of evolutionary-based and structural based information

    PubMed Central

    2014-01-01

    Deciphering three dimensional structure of a protein sequence is a challenging task in biological science. Protein fold recognition and protein secondary structure prediction are transitional steps in identifying the three dimensional structure of a protein. For protein fold recognition, evolutionary-based information of amino acid sequences from the position specific scoring matrix (PSSM) has been recently applied with improved results. On the other hand, the SPINE-X predictor has been developed and applied for protein secondary structure prediction. Several reported methods for protein fold recognition have only limited accuracy. In this paper, we have developed a strategy of combining evolutionary-based information (from PSSM) and predicted secondary structure using SPINE-X to improve protein fold recognition. The strategy is based on finding the probabilities of amino acid pairs (AAP). The proposed method has been tested on several protein benchmark datasets and an improvement of 8.9% recognition accuracy has been achieved. We have achieved, for the first time over 90% and 75% prediction accuracies for sequence similarity values below 40% and 25%, respectively. We also obtain 90.6% and 77.0% prediction accuracies, respectively, for the Extended Ding and Dubchak and Taguchi and Gromiha benchmark protein fold recognition datasets widely used for in the literature. PMID:25521502

  19. 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

  20. Feature selection and the information content of Thematic Mapper simulator data for forest structural assessment

    NASA Technical Reports Server (NTRS)

    Spanner, M. A.; Brass, J. A.; Peterson, D. L.

    1984-01-01

    An assessment is made of the information content of Thematic Mapper Simulator (TMS) data for the case of a forested region, in order to determine the sensitivity of such data to forest crown closure and tree size class. Principal components analysis and Monte Carlo simulation indicated that channels 4, 7, 5 and 3 were optimal for four-channel forest structure analysis. As the number of channels supplied to the Monte Carlo feature selection routine increased, classification accuracy increased. The greatest sensitivity to the forest structural parameters, which included succession within clearcuts as well as crown closure and size class, was obtained from the 7-channel TMS data.

  1. An approach to development of an information geomechanical structural model of the Kuznetsk Coal Basin

    SciTech Connect

    Oparin, V.N.; Potapov, V.P.; Yushkin, V.F.; Kiril'tseva, N.A.; Izotov, A.S.

    2006-05-15

    The geographic information system designed at the Institute of Coal and Coal Chemistry for the Kuznetsk Coal Basin and the non-linear geomechanics researches undertaken at the Institute of Mining has served the basis for analyzing the hierarchical structure of geological faults in the Anzherskiy economic district (Kemerovo Region). The analysis is performed by a new canonical scale for structural-hierarchical representations with base root 2, where A and x are the normalized functionally related values. The recommendations are given on how to utilize the geoinformation system of the Kuznetsk Coal Basin in order to obtain a graphical-analytical representation and a system analysis of experimental geomechanical data.

  2. Enhanced Community Structure Detection in Complex Networks with Partial Background Information

    NASA Astrophysics Data System (ADS)

    Zhang, Zhong-Yuan; Sun, Kai-Di; Wang, Si-Qi

    2013-11-01

    Community structure detection in complex networks is important since it can help better understand the network topology and how the network works. However, there is still not a clear and widely-accepted definition of community structure, and in practice, different models may give very different results of communities, making it hard to explain the results. In this paper, different from the traditional methodologies, we design an enhanced semi-supervised learning framework for community detection, which can effectively incorporate the available prior information to guide the detection process and can make the results more explainable. By logical inference, the prior information is more fully utilized. The experiments on both the synthetic and the real-world networks confirm the effectiveness of the framework.

  3. Efficient Large-Scale Structure From Motion by Fusing Auxiliary Imaging Information.

    PubMed

    Cui, Hainan; Shen, Shuhan; Gao, Wei; Hu, Zhanyi

    2015-11-01

    One of the potentially effective means for large-scale 3D scene reconstruction is to reconstruct the scene in a global manner, rather than incrementally, by fully exploiting available auxiliary information on the imaging condition, such as camera location by Global Positioning System (GPS), orientation by inertial measurement unit (or compass), focal length from EXIF, and so on. However, such auxiliary information, though informative and valuable, is usually too noisy to be directly usable. In this paper, we present an approach by taking advantage of such noisy auxiliary information to improve structure from motion solving. More specifically, we introduce two effective iterative global optimization algorithms initiated with such noisy auxiliary information. One is a robust rotation averaging algorithm to deal with contaminated epipolar graph, the other is a robust scene reconstruction algorithm to deal with noisy GPS data for camera centers initialization. We found that by exclusively focusing on the estimated inliers at the current iteration, the optimization process initialized by such noisy auxiliary information could converge well and efficiently. Our proposed method is evaluated on real images captured by unmanned aerial vehicle, StreetView car, and conventional digital cameras. Extensive experimental results show that our method performs similarly or better than many of the state-of-art reconstruction approaches, in terms of reconstruction accuracy and completeness, but is more efficient and scalable for large-scale image data sets. PMID:26111397

  4. Predictability of gene ontology slim-terms from primary structure information in Embryophyta plant proteins

    PubMed Central

    2013-01-01

    Background Proteins are the key elements on the path from genetic information to the development of life. The roles played by the different proteins are difficult to uncover experimentally as this process involves complex procedures such as genetic modifications, injection of fluorescent proteins, gene knock-out methods and others. The knowledge learned from each protein is usually annotated in databases through different methods such as the proposed by The Gene Ontology (GO) consortium. Different methods have been proposed in order to predict GO terms from primary structure information, but very few are available for large-scale functional annotation of plants, and reported success rates are much less than the reported by other non-plant predictors. This paper explores the predictability of GO annotations on proteins belonging to the Embryophyta group from a set of features extracted solely from their primary amino acid sequence. Results High predictability of several GO terms was found for Molecular Function and Cellular Component. As expected, a lower degree of predictability was found on Biological Process ontology annotations, although a few biological processes were easily predicted. Proteins related to transport and transcription were particularly well predicted from primary structure information. The most discriminant features for prediction were those related to electric charges of the amino-acid sequence and hydropathicity derived features. Conclusions An analysis of GO-slim terms predictability in plants was carried out, in order to determine single categories or groups of functions that are most related with primary structure information. For each highly predictable GO term, the responsible features of such successfulness were identified and discussed. In addition to most published studies, focused on few categories or single ontologies, results in this paper comprise a complete landscape of GO predictability from primary structure encompassing 75 GO

  5. LV motion tracking from 3D echocardiography using textural and structural information.

    PubMed

    Myronenko, Andriy; Song, Xubo; Sahn, David J

    2007-01-01

    Automated motion reconstruction of the left ventricle (LV) from 3D echocardiography provides insight into myocardium architecture and function. Low image quality and artifacts make 3D ultrasound image processing a challenging problem. We introduce a LV tracking method, which combines textural and structural information to overcome the image quality limitations. Our method automatically reconstructs the motion of the LV contour (endocardium and epicardium) from a sequence of 3D ultrasound images. PMID:18044597

  6. Structural modelling and control design under incomplete parameter information: The maximum-entropy approach

    NASA Technical Reports Server (NTRS)

    Hyland, D. C.

    1983-01-01

    A stochastic structural control model is described. In contrast to the customary deterministic model, the stochastic minimum data/maximum entropy model directly incorporates the least possible a priori parameter information. The approach is to adopt this model as the basic design model, thus incorporating the effects of parameter uncertainty at a fundamental level, and design mean-square optimal controls (that is, choose the control law to minimize the average of a quadratic performance index over the parameter ensemble).

  7. Structural information content of networks: graph entropy based on local vertex functionals.

    PubMed

    Dehmer, Matthias; Emmert-Streib, Frank

    2008-04-01

    In this paper we define the structural information content of graphs as their corresponding graph entropy. This definition is based on local vertex functionals obtained by calculating j-spheres via the algorithm of Dijkstra. We prove that the graph entropy and, hence, the local vertex functionals can be computed with polynomial time complexity enabling the application of our measure for large graphs. In this paper we present numerical results for the graph entropy of chemical graphs and discuss resulting properties. PMID:18243802

  8. Triangle network motifs predict complexes by complementing high-error interactomes with structural information

    PubMed Central

    Andreopoulos, Bill; Winter, Christof; Labudde, Dirk; Schroeder, Michael

    2009-01-01

    Background A lot of high-throughput studies produce protein-protein interaction networks (PPINs) with many errors and missing information. Even for genome-wide approaches, there is often a low overlap between PPINs produced by different studies. Second-level neighbors separated by two protein-protein interactions (PPIs) were previously used for predicting protein function and finding complexes in high-error PPINs. We retrieve second level neighbors in PPINs, and complement these with structural domain-domain interactions (SDDIs) representing binding evidence on proteins, forming PPI-SDDI-PPI triangles. Results We find low overlap between PPINs, SDDIs and known complexes, all well below 10%. We evaluate the overlap of PPI-SDDI-PPI triangles with known complexes from Munich Information center for Protein Sequences (MIPS). PPI-SDDI-PPI triangles have ~20 times higher overlap with MIPS complexes than using second-level neighbors in PPINs without SDDIs. The biological interpretation for triangles is that a SDDI causes two proteins to be observed with common interaction partners in high-throughput experiments. The relatively few SDDIs overlapping with PPINs are part of highly connected SDDI components, and are more likely to be detected in experimental studies. We demonstrate the utility of PPI-SDDI-PPI triangles by reconstructing myosin-actin processes in the nucleus, cytoplasm, and cytoskeleton, which were not obvious in the original PPIN. Using other complementary datatypes in place of SDDIs to form triangles, such as PubMed co-occurrences or threading information, results in a similar ability to find protein complexes. Conclusion Given high-error PPINs with missing information, triangles of mixed datatypes are a promising direction for finding protein complexes. Integrating PPINs with SDDIs improves finding complexes. Structural SDDIs partially explain the high functional similarity of second-level neighbors in PPINs. We estimate that relatively little structural

  9. Importance of structural information in predicting human acute toxicity from in vitro cytotoxicity data

    SciTech Connect

    Lee, Soyoung; Park, Keunwan; Ahn, Hee-Sung; Kim, Dongsup

    2010-07-15

    In this study, we tried to assess the utility of the structural information of drugs for predicting human acute toxicity from in vitro basal cytotoxicity, and to interpret the informative quality and the pharmacokinetic meaning of each structural descriptor. For this, human acute toxicity data of 67 drugs were taken from literature with their basal cytotoxicity data, and used to develop predictive models. A series of multiple linear regression analyses were performed to construct feasible regression models by combining molecular descriptors and cytotoxicity data. We found that although the molecular descriptors alone had only moderate correlation with human acute toxicity, they were highly useful for explaining the discrepancy between in vitro cytotoxicity and human acute toxicity. Among many possible models, we selected the most explanatory models by changing the number and the type of combined molecular descriptors. The results showed that our selected models had high predictive power (R{sup 2}: between 0.7 and 0.87). Our analysis indicated that those successful models increased the prediction accuracies by providing the information on human pharmacokinetic parameters which are the major reason for the difference between human acute toxicity and cytotoxicity. In addition, we performed a clustering analysis on selected molecular descriptors to assess their informative qualities. The results indicated that the number of single bonds, the number of hydrogen bond donors and valence connectivity indices are closely related to linking cytotoxicity to acute toxicity, which provides insightful explanation about human toxicity beyond cytotoxicity.

  10. Structure, Function, and Propagation of Information across Living Two, Four, and Eight Node Degree Topologies

    PubMed Central

    Alagapan, Sankaraleengam; Franca, Eric; Pan, Liangbin; Leondopulos, Stathis; Wheeler, Bruce C.; DeMarse, Thomas B.

    2016-01-01

    In this study, we created four network topologies composed of living cortical neurons and compared resultant structural-functional dynamics including the nature and quality of information transmission. Each living network was composed of living cortical neurons and were created using microstamping of adhesion promoting molecules and each was “designed” with different levels of convergence embedded within each structure. Networks were cultured over a grid of electrodes that permitted detailed measurements of neural activity at each node in the network. Of the topologies we tested, the “Random” networks in which neurons connect based on their own intrinsic properties transmitted information embedded within their spike trains with higher fidelity relative to any other topology we tested. Within our patterned topologies in which we explicitly manipulated structure, the effect of convergence on fidelity was dependent on both topology and time-scale (rate vs. temporal coding). A more detailed examination using tools from network analysis revealed that these changes in fidelity were also associated with a number of other structural properties including a node’s degree, degree–degree correlations, path length, and clustering coefficients. Whereas information transmission was apparent among nodes with few connections, the greatest transmission fidelity was achieved among the few nodes possessing the highest number of connections (high degree nodes or putative hubs). These results provide a unique view into the relationship between structure and its affect on transmission fidelity, at least within these small neural populations with defined network topology. They also highlight the potential role of tools such as microstamp printing and microelectrode array recordings to construct and record from arbitrary network topologies to provide a new direction in which to advance the study of structure–function relationships. PMID:26973833

  11. Generation And Understanding Of Natural Language Using Information In A Frame Structure

    NASA Astrophysics Data System (ADS)

    Perkins, Walton A.

    1989-03-01

    Many expert systems and relational database systems store factual information in the form of attributes values of objects. Problems arise in transforming from that attribute (frame) database representation into English surface structure and in transforming the English surface structure into a representation that references information in the frame database. In this paper we consider mainly the generation process, as it is this area in which we have made the most significant progress. In its interaction with the user, the expert system must generate questions, declarations, and uncertain declarations. Attributes such as COLOR, LENGTH, and ILLUMINATION can be referenced using the template: " of " for both questions and declarations. However, many other attributes, such as RATTLES, in "What is RATTLES of the light bulb?", and HAS_STREP_THROAT in, "HAS_STREP_THROAT of Dan is true." do not fit this template. We examined over 300 attributes from several knowledge bases and have grouped them into 16 classes. For each class there is one "question" template, one "declaration" template, and one "uncertain declaration" template for generating English surface structure. The internal databases identifiers (e.g., HAS_STREP_THROAT and DISEASE_35) must also be replaced by output synonyms. Classifying each attribute in combination with synonym translation remarkably improved the English surface structure that the system generated. In the area of understanding, synonym translation and knowledge of the attribute properties, such as legal values, has resulted in a robust database query capability.

  12. Combining Structure and Sequence Information Allows Automated Prediction of Substrate Specificities within Enzyme Families

    PubMed Central

    Röttig, Marc; Rausch, Christian; Kohlbacher, Oliver

    2010-01-01

    An important aspect of the functional annotation of enzymes is not only the type of reaction catalysed by an enzyme, but also the substrate specificity, which can vary widely within the same family. In many cases, prediction of family membership and even substrate specificity is possible from enzyme sequence alone, using a nearest neighbour classification rule. However, the combination of structural information and sequence information can improve the interpretability and accuracy of predictive models. The method presented here, Active Site Classification (ASC), automatically extracts the residues lining the active site from one representative three-dimensional structure and the corresponding residues from sequences of other members of the family. From a set of representatives with known substrate specificity, a Support Vector Machine (SVM) can then learn a model of substrate specificity. Applied to a sequence of unknown specificity, the SVM can then predict the most likely substrate. The models can also be analysed to reveal the underlying structural reasons determining substrate specificities and thus yield valuable insights into mechanisms of enzyme specificity. We illustrate the high prediction accuracy achieved on two benchmark data sets and the structural insights gained from ASC by a detailed analysis of the family of decarboxylating dehydrogenases. The ASC web service is available at http://asc.informatik.uni-tuebingen.de/. PMID:20072606

  13. On The Need for an Information-Based Approach to Evaluating Model Structural Hypotheses (Invited)

    NASA Astrophysics Data System (ADS)

    Gupta, H. V.; Nearing, G. S.; Gong, W.; Clark, M. P.; Vrugt, J. A.

    2013-12-01

    This talk will discuss the problem of building computational models to facilitate understanding and enable testable predictions as a process of 'learning'. Note that there are two aspects to learning, which we might call 'Data Assimilation' and 'Hypothesis Testing', both of which are classically approached as problems of 'Estimation Theory'. In the former, we seek to assimilate information from data, conditional on the assumption that the model structural hypothesis is correct, whereas in the latter we seek to improve our perceptual-conceptual-theoretical view(s) of the world, expressed as model structural hypotheses (assumptions and conjectures), by reconciling them with observations of dynamical systems behavior. Arguably, the second problem is more fundamental, more difficult, and more interesting. This talk will argue that while conventional Estimation Theory (rooted in Maximum Likelihood and Maximum Aposteriori Bayes) provides a valuable theoretical foundation, the strategies we use have become woefully inadequate as models have become progressively more complex. We suggest that the only meaningful way forward is through a formal understanding of the different ways by which 'information' is coded into both model structural hypotheses (as both assumptions and conjectures) and into data, so that a more systematic and powerful approach to testing and improving Earth Systems models, based in diagnostic evaluation, can be achieved. Ultimately, this insight is really a call to formalize, unify and creatively build upon the host of intuitive strategies for model structural assessment that already exist.

  14. ESPript/ENDscript: extracting and rendering sequence and 3D information from atomic structures of proteins

    PubMed Central

    Gouet, Patrice; Robert, Xavier; Courcelle, Emmanuel

    2003-01-01

    The fortran program ESPript was created in 1993, to display on a PostScript figure multiple sequence alignments adorned with secondary structure elements. A web server was made available in 1999 and ESPript has been linked to three major web tools: ProDom which identifies protein domains, PredictProtein which predicts secondary structure elements and NPS@ which runs sequence alignment programs. A web server named ENDscript was created in 2002 to facilitate the generation of ESPript figures containing a large amount of information. ENDscript uses programs such as BLAST, Clustal and PHYLODENDRON to work on protein sequences and such as DSSP, CNS and MOLSCRIPT to work on protein coordinates. It enables the creation, from a single Protein Data Bank identifier, of a multiple sequence alignment figure adorned with secondary structure elements of each sequence of known 3D structure. Similar 3D structures are superimposed in turn with the program PROFIT and a final figure is drawn with BOBSCRIPT, which shows sequence and structure conservation along the Cα trace of the query. ESPript and ENDscript are available at http://genopole.toulouse.inra.fr/ESPript. PMID:12824317

  15. University Students' Knowledge Structures and Informal Reasoning on the Use of Genetically Modified Foods: Multidimensional Analyses

    ERIC Educational Resources Information Center

    Wu, Ying-Tien

    2013-01-01

    This study aims to provide insights into the role of learners' knowledge structures about a socio-scientific issue (SSI) in their informal reasoning on the issue. A total of 42 non-science major university students' knowledge structures and informal reasoning were assessed with multidimensional analyses. With both qualitative and…

  16. High School Students' Informal Reasoning Regarding a Socio-Scientific Issue, with Relation to Scientific Epistemological Beliefs and Cognitive Structures

    ERIC Educational Resources Information Center

    Wu, Ying-Tien; Tsai, Chin-Chung

    2011-01-01

    This study investigated the relationship among 68 high school students' scientific epistemological beliefs (SEBs), cognitive structures regarding nuclear power usage, and their informal reasoning regarding this issue. Moreover, the ability of students' SEBs as well as their cognitive structures for predicting their informal reasoning regarding…

  17. Obtaining structural and functional information for GPCRs using the substituted-cysteine accessibility method (SCAM).

    PubMed

    Liapakis, George

    2014-01-01

    G-protein coupled receptors (GPCRs) are proteins of the plasma membrane, which are characterized by seven membrane-spanning segments (TMs). GPCRs play an important role in almost all of our physiological and pathophysiological conditions by interacting with a large variety of ligands and stimulating different G-proteins and signaling cascades. By playing a key role in the function of our body and being involved in the pathophysiology of many disorders, GPCRs are very important therapeutic targets. Determination of the structure and function of GPCRs could advance the design of novel receptor-specific drugs against various diseases. A powerful method to obtain structural and functional information for GPCRs is the cysteine substituted accessibility method (SCAM). SCAM is used to systematically map the TM residues of GPCRs and determine their functional role. SCAM can also be used to determine differences in the structures of the TMs in different functional states of GPCRs. PMID:25335535

  18. Combining structured decision making and value-of-information analyses to identify robust management strategies.

    PubMed

    Moore, Joslin L; Runge, Michael C

    2012-10-01

    Structured decision making and value-of-information analyses can be used to identify robust management strategies even when uncertainty about the response of the system to management is high. We used these methods in a case study of management of the non-native invasive species gray sallow willow (Salix cinerea) in alpine Australia. Establishment of this species is facilitated by wildfire. Managers are charged with developing a management strategy despite extensive uncertainty regarding the frequency of fires, the willow's demography, and the effectiveness of management actions. We worked with managers in Victoria to conduct a formal decision analysis. We used a dynamic model to identify the best management strategy for a range of budgets. We evaluated the robustness of the strategies to uncertainty with value-of-information analyses. Results of the value-of-information analysis indicated that reducing uncertainty would not change which management strategy was identified as the best unless budgets increased substantially. This outcome suggests there would be little value in implementing adaptive management for the problem we analyzed. The value-of-information analyses also highlighted that the main driver of gray sallow willow invasion (i.e., fire frequency) is not necessarily the same factor that is most important for decision making (i.e., willow seed dispersal distance). Value of-information analyses enables managers to better target monitoring and research efforts toward factors critical to making the decision and to assess the need for adaptive management. PMID:22862796

  19. Glycan structures contain information for the spatial arrangement of glycoproteins in the plasma membrane.

    PubMed

    Hall, M Kristen; Weidner, Douglas A; Chen, Jian ming; Bernetski, Christopher J; Schwalbe, Ruth A

    2013-01-01

    Glycoconjugates at the cell surface are crucial for cells to communicate with each other and the extracellular microenvironment. While it is generally accepted that glycans are vectorial biopolymers, their information content is unclear. This report provides evidence that distinct N-glycan structures influence the spatial arrangement of two integral membrane glycoproteins, Kv3.1 and E-cadherin, at the adherent membrane which in turn alter cellular properties. Distinct N-glycan structures were generated by heterologous expression of these glycoproteins in parental and glycosylation mutant Chinese hamster ovary cell lines. Unlike the N-linked glycans, the O-linked glycans of the mutant cell lines are similar to those of the parental cell line. Western and lectin blots of total membranes and GFP immunopurified samples, combined with glycosidase digestion reactions, were employed to verify the glycoproteins had predominantly complex, oligomannose, and bisecting type N-glycans from Pro(-)5, Lec1, and Lec10B cell lines, respectively. Based on total internal reflection fluorescence and differential interference contrast microscopy techniques, and cellular assays of live parental and glycosylation mutant CHO cells, we propose that glycoproteins with complex, oligomannose or bisecting type N-glycans relay information for localization of glycoproteins to various regions of the plasma membrane in both a glycan-specific and protein-specific manner, and furthermore cell-cell interactions are required for deciphering much of this information. These distinct spatial arrangements also impact cell adhesion and migration. Our findings provide direct evidence that N-glycan structures of glycoproteins contribute significantly to the information content of cells. PMID:24040379

  20. Processing Information about Support Exchanges in Close Relationships: The Role of a Knowledge Structure.

    PubMed

    Turan, Bulent

    2016-01-01

    People develop knowledge of interpersonal interaction patterns (e.g., prototypes and schemas), which shape how they process incoming information. One such knowledge structure based on attachment theory was examined: the secure base script (the prototypic sequence of events when an attachment figure comforts a close relationship partner in distress). In two studies (N = 53 and N = 119), participants were shown animated film clips in which geometric figures depicted the secure base script and asked to describe the animations. Both studies found that many people readily recognize the secure-base script from these minimal cues quite well, suggesting that this script is not only available in the context of specific relationships (i.e., a relationship-specific knowledge): The generalized (abstract) structure of the script is also readily accessible, which would make it possible to apply it to any relationship (including new relationships). Regression analyses suggested that participants who recognized the script were more likely to (a) include more animation elements when describing the animations, (b) see a common theme in different animations, (c) create better organized stories, and (d) later recall more details of the animations. These findings suggest that access to this knowledge structure helps a person organize and remember relevant incoming information. Furthermore, in both Study 1 and Study 2, individual differences in the ready recognition of the script were associated with individual differences in having access to another related knowledge: indicators suggesting that a potential relationship partner can be trusted to be supportive and responsive at times of stress. Results of Study 2 also suggest that recognizing the script is associated with those items of an attachment measure that concern giving and receiving support. Thus, these knowledge structures may shape how people process support-relevant information in their everyday lives, potentially affecting

  1. Processing Information about Support Exchanges in Close Relationships: The Role of a Knowledge Structure

    PubMed Central

    Turan, Bulent

    2016-01-01

    People develop knowledge of interpersonal interaction patterns (e.g., prototypes and schemas), which shape how they process incoming information. One such knowledge structure based on attachment theory was examined: the secure base script (the prototypic sequence of events when an attachment figure comforts a close relationship partner in distress). In two studies (N = 53 and N = 119), participants were shown animated film clips in which geometric figures depicted the secure base script and asked to describe the animations. Both studies found that many people readily recognize the secure-base script from these minimal cues quite well, suggesting that this script is not only available in the context of specific relationships (i.e., a relationship-specific knowledge): The generalized (abstract) structure of the script is also readily accessible, which would make it possible to apply it to any relationship (including new relationships). Regression analyses suggested that participants who recognized the script were more likely to (a) include more animation elements when describing the animations, (b) see a common theme in different animations, (c) create better organized stories, and (d) later recall more details of the animations. These findings suggest that access to this knowledge structure helps a person organize and remember relevant incoming information. Furthermore, in both Study 1 and Study 2, individual differences in the ready recognition of the script were associated with individual differences in having access to another related knowledge: indicators suggesting that a potential relationship partner can be trusted to be supportive and responsive at times of stress. Results of Study 2 also suggest that recognizing the script is associated with those items of an attachment measure that concern giving and receiving support. Thus, these knowledge structures may shape how people process support-relevant information in their everyday lives, potentially affecting

  2. Accurate basis set truncation for wavefunction embedding

    NASA Astrophysics Data System (ADS)

    Barnes, Taylor A.; Goodpaster, Jason D.; Manby, Frederick R.; Miller, Thomas F.

    2013-07-01

    Density functional theory (DFT) provides a formally exact framework for performing embedded subsystem electronic structure calculations, including DFT-in-DFT and wavefunction theory-in-DFT descriptions. In the interest of efficiency, it is desirable to truncate the atomic orbital basis set in which the subsystem calculation is performed, thus avoiding high-order scaling with respect to the size of the MO virtual space. In this study, we extend a recently introduced projection-based embedding method [F. R. Manby, M. Stella, J. D. Goodpaster, and T. F. Miller III, J. Chem. Theory Comput. 8, 2564 (2012)], 10.1021/ct300544e to allow for the systematic and accurate truncation of the embedded subsystem basis set. The approach is applied to both covalently and non-covalently bound test cases, including water clusters and polypeptide chains, and it is demonstrated that errors associated with basis set truncation are controllable to well within chemical accuracy. Furthermore, we show that this approach allows for switching between accurate projection-based embedding and DFT embedding with approximate kinetic energy (KE) functionals; in this sense, the approach provides a means of systematically improving upon the use of approximate KE functionals in DFT embedding.

  3. Accurate Satellite-Derived Estimates of Tropospheric Ozone Radiative Forcing

    NASA Technical Reports Server (NTRS)

    Joiner, Joanna; Schoeberl, Mark R.; Vasilkov, Alexander P.; Oreopoulos, Lazaros; Platnick, Steven; Livesey, Nathaniel J.; Levelt, Pieternel F.

    2008-01-01

    Estimates of the radiative forcing due to anthropogenically-produced tropospheric O3 are derived primarily from models. Here, we use tropospheric ozone and cloud data from several instruments in the A-train constellation of satellites as well as information from the GEOS-5 Data Assimilation System to accurately estimate the instantaneous radiative forcing from tropospheric O3 for January and July 2005. We improve upon previous estimates of tropospheric ozone mixing ratios from a residual approach using the NASA Earth Observing System (EOS) Aura Ozone Monitoring Instrument (OMI) and Microwave Limb Sounder (MLS) by incorporating cloud pressure information from OMI. Since we cannot distinguish between natural and anthropogenic sources with the satellite data, our estimates reflect the total forcing due to tropospheric O3. We focus specifically on the magnitude and spatial structure of the cloud effect on both the shortand long-wave radiative forcing. The estimates presented here can be used to validate present day O3 radiative forcing produced by models.

  4. Protein folds recognized by an intelligent predictor based-on evolutionary and structural information.

    PubMed

    Cheung, Ngaam J; Ding, Xue-Ming; Shen, Hong-Bin

    2016-02-01

    Protein fold recognition is an important and essential step in determining tertiary structure of a protein in biological science. In this study, a model termed NiRecor is developed for recognizing protein folds based on artificial neural networks incorporated in an adaptive heterogeneous particle swarm optimizer. The main contribution of NiRecor is that it is a data-driven and highly-performing predictor without manually tuning control parameters for different data sets. In biological science, since evolutionary- and structure-based information of amino acid sequences is greatly important in determination of tertiary structure of a protein, accordingly, in NiRecor we employ two different feature sets, which involve position specific scoring matrix and secondary structure prediction matrix, to predict the structural classes of protein folds. The experimental results demonstrate the proposed method is powerful in predicting protein folds with higher precisions by improvements of 1.1 ∼7.8 percentages on three benchmark datasets by comparing with several existing predictors. PMID:26502837

  5. Protein structural information derived from NMR chemical shift with the neural network program TALOS-N.

    PubMed

    Shen, Yang; Bax, Ad

    2015-01-01

    Chemical shifts are obtained at the first stage of any protein structural study by NMR spectroscopy. Chemical shifts are known to be impacted by a wide range of structural factors, and the artificial neural network based TALOS-N program has been trained to extract backbone and side-chain torsion angles from (1)H, (15)N, and (13)C shifts. The program is quite robust and typically yields backbone torsion angles for more than 90 % of the residues and side-chain χ 1 rotamer information for about half of these, in addition to reliably predicting secondary structure. The use of TALOS-N is illustrated for the protein DinI, and torsion angles obtained by TALOS-N analysis from the measured chemical shifts of its backbone and (13)C(β) nuclei are compared to those seen in a prior, experimentally determined structure. The program is also particularly useful for generating torsion angle restraints, which then can be used during standard NMR protein structure calculations. PMID:25502373

  6. Identification of accurate nonlinear rainfall-runoff models with unique parameters

    NASA Astrophysics Data System (ADS)

    Schoups, G.; Vrugt, J. A.; Fenicia, F.; van de Giesen, N.

    2009-04-01

    We propose a strategy to identify models with unique parameters that yield accurate streamflow predictions, given a time-series of rainfall inputs. The procedure consists of five general steps. First, an a priori range of model structures is specified based on prior general and site-specific hydrologic knowledge. To this end, we rely on a flexible model code that allows a specification of a wide range of model structures, from simple to complex. Second, using global optimization each model structure is calibrated to a record of rainfall-runoff data, yielding optimal parameter values for each model structure. Third, accuracy of each model structure is determined by estimating model prediction errors using independent validation and statistical theory. Fourth, parameter identifiability of each calibrated model structure is estimated by means of Monte Carlo Markov Chain simulation. Finally, an assessment is made about each model structure in terms of its accuracy of mimicking rainfall-runoff processes (step 3), and the uniqueness of its parameters (step 4). The procedure results in the identification of the most complex and accurate model supported by the data, without causing parameter equifinality. As such, it provides insight into the information content of the data for identifying nonlinear rainfall-runoff models. We illustrate the method using rainfall-runoff data records from several MOPEX basins in the US.

  7. Method for the evaluation of structure-activity relationship information associated with coordinated activity cliffs.

    PubMed

    Dimova, Dilyana; Stumpfe, Dagmar; Bajorath, Jürgen

    2014-08-14

    Activity cliffs are generally defined as pairs of active compounds having a large difference in potency. Although this definition of activity cliffs focuses on compound pairs, the vast majority of cliffs are formed in a coordinated manner. This means that multiple highly and weakly potent compounds form series of activity cliffs, which often overlap. In activity cliff networks, coordinated cliffs emerge as disjoint activity cliff clusters. Recently, we have identified all cliff clusters from current bioactive compounds and analyzed their topologies. For structure-activity relationship (SAR) analysis, activity cliff clusters are of high interest, since they contain more SAR information than cliffs that are individually considered. For medicinal chemistry applications, a key question becomes how to best extract SAR information from activity cliff clusters. This represents a challenging problem, given the complexity of many activity cliff configurations. Herein we introduce a generally applicable methodology to organize activity cliff clusters on the basis of structural relationships, prioritize clusters, and systematically extract SAR information from them. PMID:25014781

  8. Using ancestry-informative markers to identify fine structure across 15 populations of European origin.

    PubMed

    Huckins, Laura M; Boraska, Vesna; Franklin, Christopher S; Floyd, James A B; Southam, Lorraine; Sullivan, Patrick F; Bulik, Cynthia M; Collier, David A; Tyler-Smith, Chris; Zeggini, Eleftheria; Tachmazidou, Ioanna

    2014-10-01

    The Wellcome Trust Case Control Consortium 3 anorexia nervosa genome-wide association scan includes 2907 cases from 15 different populations of European origin genotyped on the Illumina 670K chip. We compared methods for identifying population stratification, and suggest list of markers that may help to counter this problem. It is usual to identify population structure in such studies using only common variants with minor allele frequency (MAF) >5%; we find that this may result in highly informative SNPs being discarded, and suggest that instead all SNPs with MAF >1% may be used. We established informative axes of variation identified via principal component analysis and highlight important features of the genetic structure of diverse European-descent populations, some studied for the first time at this scale. Finally, we investigated the substructure within each of these 15 populations and identified SNPs that help capture hidden stratification. This work can provide information regarding the designing and interpretation of association results in the International Consortia. PMID:24549058

  9. Incorporating MRI structural information into bioluminescence tomography: system, heterogeneous reconstruction and in vivo quantification

    PubMed Central

    Zhang, Jun; Chen, Duofang; Liang, Jimin; Xue, Huadan; Lei, Jing; Wang, Qin; Chen, Dongmei; Meng, Ming; Jin, Zhengyu; Tian, Jie

    2014-01-01

    Combining two or more imaging modalities to provide complementary information has become commonplace in clinical practice and in preclinical and basic biomedical research. By incorporating the structural information provided by computed tomography (CT) or magnetic resonance imaging (MRI), the ill poseness nature of bioluminescence tomography (BLT) can be reduced significantly, thus improve the accuracies of reconstruction and in vivo quantification. In this paper, we present a small animal imaging system combining multi-view and multi-spectral BLT with MRI. The independent MRI-compatible optical device is placed at the end of the clinical MRI scanner. The small animal is transferred between the light tight chamber of the optical device and the animal coil of MRI via a guide rail during the experiment. After the optical imaging and MRI scanning procedures are finished, the optical images are mapped onto the MRI surface by interactive registration between boundary of optical images and silhouette of MRI. Then, incorporating the MRI structural information, a heterogeneous reconstruction algorithm based on finite element method (FEM) with L 1 normalization is used to reconstruct the position, power and region of the light source. In order to validate the feasibility of the system, we conducted experiments of nude mice model implanted with artificial light source and quantitative analysis of tumor inoculation model with MDA-231-GFP-luc. Preliminary results suggest the feasibility and effectiveness of the prototype system. PMID:24940545

  10. Using ancestry-informative markers to identify fine structure across 15 populations of European origin

    PubMed Central

    Huckins, Laura M; Boraska, Vesna; Franklin, Christopher S; Floyd, James A B; Southam, Lorraine; Boraska, V; Franklin, C S; Floyd, J A B; Thornton, L M; Huckins, L M; Southam, L; Rayner, N William; Tachmazidou, I; Klump, K L; Treasure, J; Lewis, C M; Schmidt, U; Tozzi, F; Kiezebrink, K; Hebebrand, J; Gorwood, P; Adan, R A H; Kas, M J H; avaro, A F; Santonastaso, P; Fernández-Aranda, F; Gratacos, M; Rybakowski, F; Dmitrzak-Weglarz, M; Kaprio, J; Keski-Rahkonen, A; Raevuori, A; Van Furth, E F; Slof-Op t Landt, M C T; Hudson, J I; Reichborn-Kjennerud, T; Knudsen, G P S; Monteleone, P; Kaplan, A S; Karwautz, A; Hakonarson, H; Berrettini, W H; Guo, Y; Li, D; Schork, N J; Komaki, G; Ando, T; Inoko, H; Esko, T; Fischer, K; Männik, K; Metspalu, A; Baker, J H; Cone, R D; Dackor, J; DeSocio, J E; Hilliard, C E; O'Toole, J K; Pantel, J; Szatkiewicz, J P; Taico, C; Zerwas, S; Trace, S E; Davis, O S P; Helder, S; Bühren, K; Burghardt, R; de Zwaan, M; Egberts, K; Ehrlich, S; Herpertz-Dahlmann, B; Herzog, W; Imgart, H; Scherag, A; Scherag, S; Zipfel, S; Boni, C; Ramoz, N; Versini, A; Brandys, M K; Danner, U N; de Kove, C; Hendriks, J; Koeleman, B P C; Ophoff, R A; Strengman, E; van Elburg, A A; Bruson, A; Clementi, M; Degortes, D; Forzan, M; Tenconi, E; Docampo, E; Escaramís, G; Jiménez-Murcia, S; Lissowska, J; Rajewski, A; Szeszenia-Dabrowska, N; Slopien, A; Hauser, J; Karhunen, L; Meulenbelt, I; Slagboom, P E; Tortorella, A; Maj, M; Dedoussis, G; Dikeos, D; Gonidakis, F; Tziouvas, K; Tsitsika, A; Papezova, H; Slachtova, L; Martaskova, D; Kennedy, J L; Levitan, R D; Yilmaz, Z; Huemer, J; Koubek, D; Merl, E; Wagner, G; Lichtenstein, P; Breen, G; Cohen-Woods, S; Farmer, A; McGuffin, P; Cichon, S; Giegling, I; Herms, S; Rujescu, D; Schreiber, S; Wichmann, H-E; Dina, C; Sladek, R; Gambaro, G; Soranzo, N; Julia, A; Marsal, S; Rabionet, R a; Gaborieau, V; Dick, D M; Palotie, A; Ripatti, S; Widén, E; Andreassen, O A; Espeseth, T; Lundervold, A; Reinvang, I; Steen, V M; Hellard, S Le; Mattingsda, M; Ntalla, I; Bencko, V; Foretova, L; Janout, V; Navratilova, M; Gallinger, S; Pinto, D; Scherer, S W; Aschauer, H; Carlberg, L; Schosser, A; Alfredsson, L; Ding, B; Klareskog, L; Padyukov, L; Finan, C; Kalsi, G; Roberts, M; Logan, D W; Peltonen, L; Ritchie, G R S; Courtet, P; Guillame, S; Jaussent, I; Barrett, J C; Estivill, X; Hinney, A; Sullivan, P F; Collier, D A; Zeggini, E; Bulik, C M; Anderson, Carl A; Barrett, Jeffrey C; Floyd, James AB; Franklin, Christopher S; McGinnis, Ralph; Soranzo, Nicole; Zeggini, Eleftheria; Sambrook, Jennifer; Stephens, Jonathan; Ouwehand, Willem H; McArdle, Wendy L; Ring, Susan M; Strachan, David P; Alexander, Graeme; Bulik, Cynthia M; Collier, David A; Conlon, Peter J; Dominiczak, Anna; Duncanson, Audrey; Hill, Adrian; Langford, Cordelia; Lord, Graham; Maxwell, Alexander P; Morgan, Linda; Peltonen, Leena; Sandford, Richard N; Sheerin, Neil; Soranzo, Nicole; Vannberg, Fredrik O; Barrett, Jeffrey C; Genotyping, D N A; Blackburn, Hannah; Chen, Wei-Min; Edkins, Sarah; Gillman, Mathew; Gray, Emma; Hunt, Sarah E; Langford, Cordelia; nengut-Gumuscu, Suna; Potter, Simon; Rich, Stephen S; Simpkin, Douglas; Whittaker, Pamela; Sullivan, Patrick F; Bulik, Cynthia M; Collier, David A; Tyler-Smith, Chris; Zeggini, Eleftheria; Tachmazidou, Ioanna

    2014-01-01

    The Wellcome Trust Case Control Consortium 3 anorexia nervosa genome-wide association scan includes 2907 cases from 15 different populations of European origin genotyped on the Illumina 670K chip. We compared methods for identifying population stratification, and suggest list of markers that may help to counter this problem. It is usual to identify population structure in such studies using only common variants with minor allele frequency (MAF) >5% we find that this may result in highly informative SNPs being discarded, and suggest that instead all SNPs with MAF >1% may be used. We established informative axes of variation identified via principal component analysis and highlight important features of the genetic structure of diverse European-descent populations, some studied for the first time at this scale. Finally, we investigated the substructure within each of these 15 populations and identified SNPs that help capture hidden stratification. This work can provide information regarding the designing and interpretation of association results in the International Consortia. PMID:24549058

  11. Accurate Thermal Stresses for Beams: Normal Stress

    NASA Technical Reports Server (NTRS)

    Johnson, Theodore F.; Pilkey, Walter D.

    2003-01-01

    Formulations for a general theory of thermoelasticity to generate accurate thermal stresses for structural members of aeronautical vehicles were developed in 1954 by Boley. The formulation also provides three normal stresses and a shear stress along the entire length of the beam. The Poisson effect of the lateral and transverse normal stresses on a thermally loaded beam is taken into account in this theory by employing an Airy stress function. The Airy stress function enables the reduction of the three-dimensional thermal stress problem to a two-dimensional one. Numerical results from the general theory of thermoelasticity are compared to those obtained from strength of materials. It is concluded that the theory of thermoelasticity for prismatic beams proposed in this paper can be used instead of strength of materials when precise stress results are desired.

  12. Accurate Thermal Stresses for Beams: Normal Stress

    NASA Technical Reports Server (NTRS)

    Johnson, Theodore F.; Pilkey, Walter D.

    2002-01-01

    Formulations for a general theory of thermoelasticity to generate accurate thermal stresses for structural members of aeronautical vehicles were developed in 1954 by Boley. The formulation also provides three normal stresses and a shear stress along the entire length of the beam. The Poisson effect of the lateral and transverse normal stresses on a thermally loaded beam is taken into account in this theory by employing an Airy stress function. The Airy stress function enables the reduction of the three-dimensional thermal stress problem to a two-dimensional one. Numerical results from the general theory of thermoelasticity are compared to those obtained from strength of materials. It is concluded that the theory of thermoelasticity for prismatic beams proposed in this paper can be used instead of strength of materials when precise stress results are desired.

  13. Information Object Definition–based Unified Modeling Language Representation of DICOM Structured Reporting

    PubMed Central

    Tirado-Ramos, Alfredo; Hu, Jingkun; Lee, K.P.

    2002-01-01

    Supplement 23 to DICOM (Digital Imaging and Communications for Medicine), Structured Reporting, is a specification that supports a semantically rich representation of image and waveform content, enabling experts to share image and related patient information. DICOM SR supports the representation of textual and coded data linked to images and waveforms. Nevertheless, the medical information technology community needs models that work as bridges between the DICOM relational model and open object-oriented technologies. The authors assert that representations of the DICOM Structured Reporting standard, using object-oriented modeling languages such as the Unified Modeling Language, can provide a high-level reference view of the semantically rich framework of DICOM and its complex structures. They have produced an object-oriented model to represent the DICOM SR standard and have derived XML-exchangeable representations of this model using World Wide Web Consortium specifications. They expect the model to benefit developers and system architects who are interested in developing applications that are compliant with the DICOM SR specification. PMID:11751804

  14. Anatomically accurate individual face modeling.

    PubMed

    Zhang, Yu; Prakash, Edmond C; Sung, Eric

    2003-01-01

    This paper presents a new 3D face model of a specific person constructed from the anatomical perspective. By exploiting the laser range data, a 3D facial mesh precisely representing the skin geometry is reconstructed. Based on the geometric facial mesh, we develop a deformable multi-layer skin model. It takes into account the nonlinear stress-strain relationship and dynamically simulates the non-homogenous behavior of the real skin. The face model also incorporates a set of anatomically-motivated facial muscle actuators and underlying skull structure. Lagrangian mechanics governs the facial motion dynamics, dictating the dynamic deformation of facial skin in response to the muscle contraction. PMID:15455936

  15. Spatial vision processes: From the optical image to the symbolic structures of contour information

    NASA Technical Reports Server (NTRS)

    Jobson, Daniel J.

    1988-01-01

    The significance of machine and natural vision is discussed together with the need for a general approach to image acquisition and processing aimed at recognition. An exploratory scheme is proposed which encompasses the definition of spatial primitives, intrinsic image properties and sampling, 2-D edge detection at the smallest scale, the construction of spatial primitives from edges, and the isolation of contour information from textural information. Concepts drawn from or suggested by natural vision at both perceptual and physiological levels are relied upon heavily to guide the development of the overall scheme. The scheme is intended to provide a larger context in which to place the emerging technology of detector array focal-plane processors. The approach differs from many recent efforts in edge detection and image coding by emphasizing smallest scale edge detection as a foundation for multi-scale symbolic processing while diminishing somewhat the importance of image convolutions with multi-scale edge operators. Cursory treatments of information theory illustrate that the direct application of this theory to structural information in images could not be realized.

  16. Accurate Inventories Of Irrigated Land

    NASA Technical Reports Server (NTRS)

    Wall, S.; Thomas, R.; Brown, C.

    1992-01-01

    System for taking land-use inventories overcomes two problems in estimating extent of irrigated land: only small portion of large state surveyed in given year, and aerial photographs made on 1 day out of year do not provide adequate picture of areas growing more than one crop per year. Developed for state of California as guide to controlling, protecting, conserving, and distributing water within state. Adapted to any large area in which large amounts of irrigation water needed for agriculture. Combination of satellite images, aerial photography, and ground surveys yields data for computer analysis. Analyst also consults agricultural statistics, current farm reports, weather reports, and maps. These information sources aid in interpreting patterns, colors, textures, and shapes on Landsat-images.

  17. Cation Selectivity in Biological Cation Channels Using Experimental Structural Information and Statistical Mechanical Simulation.

    PubMed

    Finnerty, Justin John; Peyser, Alexander; Carloni, Paolo

    2015-01-01

    Cation selective channels constitute the gate for ion currents through the cell membrane. Here we present an improved statistical mechanical model based on atomistic structural information, cation hydration state and without tuned parameters that reproduces the selectivity of biological Na+ and Ca2+ ion channels. The importance of the inclusion of step-wise cation hydration in these results confirms the essential role partial dehydration plays in the bacterial Na+ channels. The model, proven reliable against experimental data, could be straightforwardly used for designing Na+ and Ca2+ selective nanopores. PMID:26460827

  18. Cation Selectivity in Biological Cation Channels Using Experimental Structural Information and Statistical Mechanical Simulation

    PubMed Central

    Finnerty, Justin John

    2015-01-01

    Cation selective channels constitute the gate for ion currents through the cell membrane. Here we present an improved statistical mechanical model based on atomistic structural information, cation hydration state and without tuned parameters that reproduces the selectivity of biological Na+ and Ca2+ ion channels. The importance of the inclusion of step-wise cation hydration in these results confirms the essential role partial dehydration plays in the bacterial Na+ channels. The model, proven reliable against experimental data, could be straightforwardly used for designing Na+ and Ca2+ selective nanopores. PMID:26460827

  19. Optimal Full Information Synthesis for Flexible Structures Implemented on Cray Supercomputers

    NASA Technical Reports Server (NTRS)

    Lind, Rick; Balas, Gary J.

    1995-01-01

    This paper considers an algorithm for synthesis of optimal controllers for full information feedback. The synthesis procedure reduces to a single linear matrix inequality which may be solved via established convex optimization algorithms. The computational cost of the optimization is investigated. It is demonstrated the problem dimension and corresponding matrices can become large for practical engineering problems. This algorithm represents a process that is impractical for standard workstations for large order systems. A flexible structure is presented as a design example. Control synthesis requires several days on a workstation but may be solved in a reasonable amount of time using a Cray supercomputer.

  20. Robust CPD Algorithm for Non-Rigid Point Set Registration Based on Structure Information

    PubMed Central

    Peng, Lei; Li, Guangyao; Xiao, Mang; Xie, Li

    2016-01-01

    Recently, the Coherent Point Drift (CPD) algorithm has become a very popular and efficient method for point set registration. However, this method does not take into consideration the neighborhood structure information of points to find the correspondence and requires a manual assignment of the outlier ratio. Therefore, CPD is not robust for large degrees of degradation. In this paper, an improved method is proposed to overcome the two limitations of CPD. A structure descriptor, such as shape context, is used to perform the auxiliary calculation of the correspondence, and the proportion of each GMM component is adjusted by the similarity. The outlier ratio is formulated in the EM framework so that it can be automatically calculated and optimized iteratively. The experimental results on both synthetic data and real data demonstrate that the proposed method described here is more robust to deformation, noise, occlusion, and outliers than CPD and other state-of-the-art algorithms. PMID:26866918

  1. Monitoring the Progression of Structure-Activity Relationship Information during Lead Optimization.

    PubMed

    Shanmugasundaram, Veerabahu; Zhang, Liying; Kayastha, Shilva; de la Vega de León, Antonio; Dimova, Dilyana; Bajorath, Jürgen

    2016-05-12

    Lead optimization (LO) in medicinal chemistry is largely driven by hypotheses and depends on the ingenuity, experience, and intuition of medicinal chemists, focusing on the key question of which compound should be made next. It is essentially impossible to predict whether an LO project might ultimately be successful, and it is also very difficult to estimate when a sufficient number of compounds has been evaluated to judge the odds of a project. Given the subjective nature of LO decisions and the inherent optimism of project teams, very few attempts have been made to systematically evaluate project progression. Herein, we introduce a computational framework to follow the evolution of structure-activity relationship (SAR) information over a time course. The approach is based on the use of SAR matrix data structures as a diagnostic tool and enables graphical analysis of SAR redundancy and project progression. This framework should help the process of making decisions in close-in analogue work. PMID:26569348

  2. Robust CPD Algorithm for Non-Rigid Point Set Registration Based on Structure Information.

    PubMed

    Peng, Lei; Li, Guangyao; Xiao, Mang; Xie, Li

    2016-01-01

    Recently, the Coherent Point Drift (CPD) algorithm has become a very popular and efficient method for point set registration. However, this method does not take into consideration the neighborhood structure information of points to find the correspondence and requires a manual assignment of the outlier ratio. Therefore, CPD is not robust for large degrees of degradation. In this paper, an improved method is proposed to overcome the two limitations of CPD. A structure descriptor, such as shape context, is used to perform the auxiliary calculation of the correspondence, and the proportion of each GMM component is adjusted by the similarity. The outlier ratio is formulated in the EM framework so that it can be automatically calculated and optimized iteratively. The experimental results on both synthetic data and real data demonstrate that the proposed method described here is more robust to deformation, noise, occlusion, and outliers than CPD and other state-of-the-art algorithms. PMID:26866918

  3. Structure-Templated Predictions of Novel Protein Interactions from Sequence Information

    PubMed Central

    Betel, Doron; Breitkreuz, Kevin E; Isserlin, Ruth; Dewar-Darch, Danielle; Tyers, Mike; Hogue, Christopher W. V

    2007-01-01

    The multitude of functions performed in the cell are largely controlled by a set of carefully orchestrated protein interactions often facilitated by specific binding of conserved domains in the interacting proteins. Interacting domains commonly exhibit distinct binding specificity to short and conserved recognition peptides called binding profiles. Although many conserved domains are known in nature, only a few have well-characterized binding profiles. Here, we describe a novel predictive method known as domain–motif interactions from structural topology (D-MIST) for elucidating the binding profiles of interacting domains. A set of domains and their corresponding binding profiles were derived from extant protein structures and protein interaction data and then used to predict novel protein interactions in yeast. A number of the predicted interactions were verified experimentally, including new interactions of the mitotic exit network, RNA polymerases, nucleotide metabolism enzymes, and the chaperone complex. These results demonstrate that new protein interactions can be predicted exclusively from sequence information. PMID:17892321

  4. The processing of temporal and nontemporal information in the remembering of event durations and musical structure.

    PubMed

    Boltz, M G

    1998-08-01

    Within the field of cognitive psychology, one issue of theoretical debate concerns the relationship between an event's temporal (e.g., rhythm, rate, total duration) and nontemporal (e.g., sequence of pitch intervals) information. Some argue these are jointly encoded into the cognitive system, whereas others claim they are encoded in an independent fashion. This issue was investigated in 2 experiments that systematically manipulated participants' attention to the temporal and pitch properties of melodies and then examined participants' subsequent remembering of these structural dimensions. The results indicate that the nature of encoding is strongly dependent on the structure of environmental events and the degree of learning experience. This relationship in turn has implications for theories of both music cognition and time estimation behavior. PMID:9706710

  5. 38 CFR 4.46 - Accurate measurement.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 38 Pensions, Bonuses, and Veterans' Relief 1 2013-07-01 2013-07-01 false Accurate measurement. 4... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate measurement of the length of stumps, excursion of joints, dimensions and location of scars with respect...

  6. 38 CFR 4.46 - Accurate measurement.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 38 Pensions, Bonuses, and Veterans' Relief 1 2010-07-01 2010-07-01 false Accurate measurement. 4... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate measurement of the length of stumps, excursion of joints, dimensions and location of scars with respect...

  7. 38 CFR 4.46 - Accurate measurement.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 38 Pensions, Bonuses, and Veterans' Relief 1 2011-07-01 2011-07-01 false Accurate measurement. 4... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate measurement of the length of stumps, excursion of joints, dimensions and location of scars with respect...

  8. 38 CFR 4.46 - Accurate measurement.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 38 Pensions, Bonuses, and Veterans' Relief 1 2014-07-01 2014-07-01 false Accurate measurement. 4... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate measurement of the length of stumps, excursion of joints, dimensions and location of scars with respect...

  9. 38 CFR 4.46 - Accurate measurement.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 38 Pensions, Bonuses, and Veterans' Relief 1 2012-07-01 2012-07-01 false Accurate measurement. 4... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate measurement of the length of stumps, excursion of joints, dimensions and location of scars with respect...

  10. Microscopic monitoring provides information on structure and properties during biocatalyst immobilization.

    PubMed

    Bidmanova, Sarka; Hrdlickova, Eva; Jaros, Josef; Ilkovics, Ladislav; Hampl, Ales; Damborsky, Jiri; Prokop, Zbynek

    2014-06-01

    Enzymes have a wide range of applications in different industries owing to their high specificity and efficiency. Immobilization is often used to improve biocatalyst properties, operational stability, and reusability. However, changes in the structure of biocatalysts during immobilization and under process conditions are still largely uncertain. Here, three microscopy techniques - bright-field, confocal and electron microscopy - were applied to determine the distribution and structure of an immobilized biocatalyst. Free enzyme (haloalkane dehalogenase), cross-linked enzyme aggregates (CLEAs) and CLEAs entrapped in polyvinyl alcohol lenses (lentikats) were used as model systems. Electron microscopy revealed that sonicated CLEAs underwent morphological changes that strongly correlated with increased catalytic activity compared to less structured, non-treated CLEAs. Confocal microscopy confirmed that loading of the biocatalyst was not the only factor affecting the catalytic activity of the lentikats. Confocal microscopy also showed a significant reduction in the pore size of lentikats exposed to 25% tetrahydrofuran and 50% dioxane. Narrow pores appeared to provide protection to CLEAs from the detrimental action of cosolvents, which significantly correlated with higher activity of CLEAs compared to free enzyme. The results showed that microscopy can provide valuable information about the structure and properties of a biocatalyst during immobilization and under process conditions. PMID:24639415

  11. Towards accurate and automatic morphing

    NASA Astrophysics Data System (ADS)

    Wang, Zhe; Sharkey, Paul M.

    2005-10-01

    Image morphing has proved to be a powerful tool for generating compelling and pleasing visual effects and has been widely used in entertainment industry. However, traditional image morphing methods suffer from a number of drawbacks: feature specification between images is tedious and the reliance on 2D information ignores the possible advantages to be gained from 3D knowledge. In this paper, we utilize recent advantages of computer vision technologies to diminish these drawbacks. By analyzing multi view geometry theories, we propose a processing pipeline based on three reference images. We first seek a few seed correspondences using robust methods and then recover multi view geometries using the seeds, through bundle adjustment. Guided by the recovered two and three view geometries, a novel line matching algorithm across three views is then deduced, through edge growth, line fitting and two and three view geometry constraints. Corresponding lines on a novel image is then obtained by an image transfer method and finally matched lines are fed into the traditional morphing methods and novel images are generated. Novel images generated by this pipeline have advantages over traditional morphing methods: they have an inherent 3D foundation and are therefore physically close to real scenes; not only images located between the baseline connecting two reference image centers, but also extrapolated images away from the baseline are possible; and the whole processing can be either wholly automatic, or at least the tedious task of feature specification in traditional morphing methods can be greatly relieved.

  12. Extracting drug indication information from structured product labels using natural language processing

    PubMed Central

    Fung, Kin Wah; Jao, Chiang S; Demner-Fushman, Dina

    2013-01-01

    Objective To extract drug indications from structured drug labels and represent the information using codes from standard medical terminologies. Materials and methods We used MetaMap and other publicly available resources to extract information from the indications section of drug labels. Drugs and indications were encoded by RxNorm and UMLS identifiers respectively. A sample was manually reviewed. We also compared the results with two independent information sources: National Drug File-Reference Terminology and the Semantic Medline project. Results A total of 6797 drug labels were processed, resulting in 19 473 unique drug–indication pairs. Manual review of 298 most frequently prescribed drugs by seven physicians showed a recall of 0.95 and precision of 0.77. Inter-rater agreement (Fleiss κ) was 0.713. The precision of the subset of results corroborated by Semantic Medline extractions increased to 0.93. Discussion Correlation of a patient's medical problems and drugs in an electronic health record has been used to improve data quality and reduce medication errors. Authoritative drug indication information is available from drug labels, but not in a format readily usable by computer applications. Our study shows that it is feasible to use publicly available natural language processing resources to extract drug indications from drug labels. The same method can be applied to other sections of the drug label—for example, adverse effects, contraindications. Conclusions It is feasible to use publicly available natural language processing tools to extract indication information from freely available drug labels. Named entity recognition sources (eg, MetaMap) provide reasonable recall. Combination with other data sources provides higher precision. PMID:23475786

  13. Investigating Information Dynamics in Living Systems through the Structure and Function of Enzymes.

    PubMed

    Gatenby, Robert; Frieden, B Roy

    2016-01-01

    Enzymes are proteins that accelerate intracellular chemical reactions often by factors of 105-1012s-1. We propose the structure and function of enzymes represent the thermodynamic expression of heritable information encoded in DNA with post-translational modifications that reflect intra- and extra-cellular environmental inputs. The 3 dimensional shape of the protein, determined by the genetically-specified amino acid sequence and post translational modifications, permits geometric interactions with substrate molecules traditionally described by the key-lock best fit model. Here we apply Kullback-Leibler (K-L) divergence as metric of this geometric "fit" and the information content of the interactions. When the K-L 'distance' between interspersed substrate pn and enzyme rn positions is minimized, the information state, reaction probability, and reaction rate are maximized. The latter obeys the Arrhenius equation, which we show can be derived from the geometrical principle of minimum K-L distance. The derivation is first limited to optimum substrate positions for fixed sets of enzyme positions. However, maximally improving the key/lock fit, called 'induced fit,' requires both sets of positions to be varied optimally. We demonstrate this permits and is maximally efficient if the key and lock particles pn, rn are quantum entangled because the level of entanglement obeys the same minimized value of the Kullback-Leibler distance that occurs when all pn ≈ rn. This implies interchanges pn ⇄ brn randomly taking place during a reaction successively improves key/lock fits, reducing the activation energy Ea and increasing the reaction rate k. Our results demonstrate the summation of heritable and environmental information that determines the enzyme spatial configuration, by decreasing the K-L divergence, is converted to thermodynamic work by reducing Ea and increasing k of intracellular reactions. Macroscopically, enzyme information increases the order in living systems

  14. The importance of accurate atmospheric modeling

    NASA Astrophysics Data System (ADS)

    Payne, Dylan; Schroeder, John; Liang, Pang

    2014-11-01

    This paper will focus on the effect of atmospheric conditions on EO sensor performance using computer models. We have shown the importance of accurately modeling atmospheric effects for predicting the performance of an EO sensor. A simple example will demonstrated how real conditions for several sites in China will significantly impact on image correction, hyperspectral imaging, and remote sensing. The current state-of-the-art model for computing atmospheric transmission and radiance is, MODTRAN® 5, developed by the US Air Force Research Laboratory and Spectral Science, Inc. Research by the US Air Force, Navy and Army resulted in the public release of LOWTRAN 2 in the early 1970's. Subsequent releases of LOWTRAN and MODTRAN® have continued until the present. Please verify that (1) all pages are present, (2) all figures are correct, (3) all fonts and special characters are correct, and (4) all text and figures fit within the red margin lines shown on this review document. Complete formatting information is available at http://SPIE.org/manuscripts Return to the Manage Active Submissions page at http://spie.org/submissions/tasks.aspx and approve or disapprove this submission. Your manuscript will not be published without this approval. Please contact author_help@spie.org with any questions or concerns. The paper will demonstrate the importance of using validated models and local measured meteorological, atmospheric and aerosol conditions to accurately simulate the atmospheric transmission and radiance. Frequently default conditions are used which can produce errors of as much as 75% in these values. This can have significant impact on remote sensing applications.

  15. The Effect of Screen Size on Mobile Phone User Comprehension of Health Information and Application Structure: An Experimental Approach.

    PubMed

    Al Ghamdi, Ebtisam; Yunus, Faisal; Da'ar, Omar; El-Metwally, Ashraf; Khalifa, Mohamed; Aldossari, Bakheet; Househ, Mowafa

    2016-01-01

    This research analyzes the impact of mobile phone screen size on user comprehension of health information and application structure. Applying experimental approach, we asked randomly selected users to read content and conduct tasks on a commonly used diabetes mobile application using three different mobile phone screen sizes. We timed and tracked a number of parameters, including correctness, effectiveness of completing tasks, content ease of reading, clarity of information organization, and comprehension. The impact of screen size on user comprehension/retention, clarity of information organization, and reading time were mixed. It is assumed on first glance that mobile screen size would affect all qualities of information reading and comprehension, including clarity of displayed information organization, reading time and user comprehension/retention of displayed information, but actually the screen size, in this experimental research, did not have significant impact on user comprehension/retention of the content or on understanding the application structure. However, it did have significant impact on clarity of information organization and reading time. Participants with larger screen size took shorter time reading the content with a significant difference in the ease of reading. While there was no significant difference in the comprehension of information or the application structures, there were a higher task completion rate and a lower number of errors with the bigger screen size. Screen size does not directly affect user comprehension of health information. However, it does affect clarity of information organization, reading time and user's ability to recall information. PMID:26573648

  16. On the mechanisms involved in the recovery of envelope information from temporal fine structure

    PubMed Central

    Apoux, Frédéric; Millman, Rebecca E.; Viemeister, Neal F.; Brown, Christopher A.; Bacon, Sid P.

    2011-01-01

    Three experiments were designed to provide psychophysical evidence for the existence of envelope information in the temporal fine structure (TFS) of stimuli that were originally amplitude modulated (AM). The original stimuli typically consisted of the sum of a sinusoidally AM tone and two unmodulated tones so that the envelope and TFS could be determined a priori. Experiment 1 showed that normal-hearing listeners not only perceive AM when presented with the Hilbert fine structure alone but AM detection thresholds are lower than those observed when presenting the original stimuli. Based on our analysis, envelope recovery resulted from the failure of the decomposition process to remove the spectral components related to the original envelope from the TFS and the introduction of spectral components related to the original envelope, suggesting that frequency- to amplitude-modulation conversion is not necessary to recover envelope information from TFS. Experiment 2 suggested that these spectral components interact in such a way that envelope fluctuations are minimized in the broadband TFS. Experiment 3 demonstrated that the modulation depth at the original carrier frequency is only slightly reduced compared to the depth of the original modulator. It also indicated that envelope recovery is not specific to the Hilbert decomposition. PMID:21786897

  17. Surface ion trap structures with excellent optical access for quantum information processing

    NASA Astrophysics Data System (ADS)

    Maunz, P.; Blain, M.; Benito, F.; Chou, C.; Clark, C.; Descour, M.; Ellis, R.; Haltli, R.; Heller, E.; Kemme, S.; Sterk, J.; Tabakov, B.; Tigges, C.; Stick, D.

    2013-05-01

    Microfabricated surface electrode ion traps are necessary for the advancement of trapped ion quantum information processing as it offers a scalable way for realizing complex trap structures capable of storing and controlling many ions. The most promising way of performing two-qubit quantum gates in a chain of trapped ions is to focus laser beams on individual ions of the chain to drive gates. However, in surface ion traps the close proximity of the ions to the surface and the size of the chips usually cannot accommodate the tightly focused laser beams necessary to address individual ions parallel to the chip surface. Here we present a surface electrode ion trap monolithically fabricated in standard silicon technology that implements a linear quadrupole trap on a bowtie shaped chip with a narrow section that is only 1.2 mm wide. Laser beams parallel to the surface can be focused down to a waist of 4 μm with enough separation from the trap chip to prevent light scattering. The trap structure incorporates two Y-junctions for reordering ions and is optimized for quantum information processing. This work was supported by the Intelligence Advanced Research Projects Activity (IARPA). Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  18. Mapping the Mutual Information Network of Enzymatic Families in the Protein Structure to Unveil Functional Features

    PubMed Central

    Aguilar, Daniel; Oliva, Baldo; Marino Buslje, Cristina

    2012-01-01

    Amino acids committed to a particular function correlate tightly along evolution and tend to form clusters in the 3D structure of the protein. Consequently, a protein can be seen as a network of co-evolving clusters of residues. The goal of this work is two-fold: first, we have combined mutual information and structural data to describe the amino acid networks within a protein and their interactions. Second, we have investigated how this information can be used to improve methods of prediction of functional residues by reducing the search space. As a main result, we found that clusters of co-evolving residues related to the catalytic site of an enzyme have distinguishable topological properties in the network. We also observed that these clusters usually evolve independently, which could be related to a fail-safe mechanism. Finally, we discovered a significant enrichment of functional residues (e.g. metal binding, susceptibility to detrimental mutations) in the clusters, which could be the foundation of new prediction tools. PMID:22848494

  19. Genome Scan for Selection in Structured Layer Chicken Populations Exploiting Linkage Disequilibrium Information

    PubMed Central

    Gholami, Mahmood; Reimer, Christian; Erbe, Malena; Preisinger, Rudolf; Weigend, Annett; Weigend, Steffen; Servin, Bertrand; Simianer, Henner

    2015-01-01

    An increasing interest is being placed in the detection of genes, or genomic regions, that have been targeted by selection because identifying signatures of selection can lead to a better understanding of genotype-phenotype relationships. A common strategy for the detection of selection signatures is to compare samples from distinct populations and to search for genomic regions with outstanding genetic differentiation. The aim of this study was to detect selective signatures in layer chicken populations using a recently proposed approach, hapFLK, which exploits linkage disequilibrium information while accounting appropriately for the hierarchical structure of populations. We performed the analysis on 70 individuals from three commercial layer breeds (White Leghorn, White Rock and Rhode Island Red), genotyped for approximately 1 million SNPs. We found a total of 41 and 107 regions with outstanding differentiation or similarity using hapFLK and its single SNP counterpart FLK respectively. Annotation of selection signature regions revealed various genes and QTL corresponding to productions traits, for which layer breeds were selected. A number of the detected genes were associated with growth and carcass traits, including IGF-1R, AGRP and STAT5B. We also annotated an interesting gene associated with the dark brown feather color mutational phenotype in chickens (SOX10). We compared FST, FLK and hapFLK and demonstrated that exploiting linkage disequilibrium information and accounting for hierarchical population structure decreased the false detection rate. PMID:26151449

  20. Legendre transform structure and extremal properties of the relative Fisher information

    NASA Astrophysics Data System (ADS)

    Venkatesan, R. C.; Plastino, A.

    2014-04-01

    Variational extremization of the relative Fisher information (RFI, hereafter) is performed. Reciprocity relations, akin to those of thermodynamics are derived, employing the extremal results of the RFI expressed in terms of probability amplitudes. A time independent Schrödinger-like equation (Schrödinger-like link) for the RFI is derived. The concomitant Legendre transform structure (LTS, hereafter) is developed by utilizing a generalized RFI-Euler theorem, which shows that the entire mathematical structure of thermodynamics translates into the RFI framework, both for equilibrium and non-equilibrium cases. The qualitatively distinct nature of the present results vis-á-vis those of prior studies utilizing the Shannon entropy and/or the Fisher information measure (FIM, hereafter) is discussed. A principled relationship between the RFI and the FIM frameworks is derived. The utility of this relationship is demonstrated by an example wherein the energy eigenvalues of the Schrödinger-like link for the RFI are inferred solely using the quantum mechanical virial theorem and the LTS of the RFI.

  1. Mapping the mutual information network of enzymatic families in the protein structure to unveil functional features.

    PubMed

    Aguilar, Daniel; Oliva, Baldo; Marino Buslje, Cristina

    2012-01-01

    Amino acids committed to a particular function correlate tightly along evolution and tend to form clusters in the 3D structure of the protein. Consequently, a protein can be seen as a network of co-evolving clusters of residues. The goal of this work is two-fold: first, we have combined mutual information and structural data to describe the amino acid networks within a protein and their interactions. Second, we have investigated how this information can be used to improve methods of prediction of functional residues by reducing the search space. As a main result, we found that clusters of co-evolving residues related to the catalytic site of an enzyme have distinguishable topological properties in the network. We also observed that these clusters usually evolve independently, which could be related to a fail-safe mechanism. Finally, we discovered a significant enrichment of functional residues (e.g. metal binding, susceptibility to detrimental mutations) in the clusters, which could be the foundation of new prediction tools. PMID:22848494

  2. The effects of flow on schooling Devario aequipinnatus: school structure, startle response and information transmission

    PubMed Central

    Chicoli, A.; Butail, S.; Lun, Y.; Bak-Coleman, J.; Coombs, S.; Paley, D.A.

    2014-01-01

    To assess how flow affects school structure and threat detection, startle response rates of solitary and small groups of giant danio Devario aequipinnatus were compared to visual looming stimuli in flow and no-flow conditions. The instantaneous position and heading of each D. aequipinnatus were extracted from high-speed videos. Behavioural results indicate that (1) school structure is altered in flow such that D. aequipinnatus orient upstream while spanning out in a crosswise direction, (2) the probability of at least one D. aequipinnatus detecting the visual looming stimulus is higher in flow than no flow for both solitary D. aequipinnatus and groups of eight D. aequipinnatus, however, (3) the probability of three or more individuals responding is higher in no flow than flow. Taken together, these results indicate a higher probability of stimulus detection in flow but a higher probability of internal transmission of information in no flow. Finally, results were well predicted by a computational model of collective fright response that included the probability of direct detection (based on signal detection theory) and indirect detection (i.e. via interactions between group members) of threatening stimuli. This model provides a new theoretical framework for analysing the collective transfer of information among groups of fishes and other organisms. PMID:24773538

  3. Accurate, meshless methods for magnetohydrodynamics

    NASA Astrophysics Data System (ADS)

    Hopkins, Philip F.; Raives, Matthias J.

    2016-01-01

    Recently, we explored new meshless finite-volume Lagrangian methods for hydrodynamics: the `meshless finite mass' (MFM) and `meshless finite volume' (MFV) methods; these capture advantages of both smoothed particle hydrodynamics (SPH) and adaptive mesh refinement (AMR) schemes. We extend these to include ideal magnetohydrodynamics (MHD). The MHD equations are second-order consistent and conservative. We augment these with a divergence-cleaning scheme, which maintains nabla \\cdot B≈ 0. We implement these in the code GIZMO, together with state-of-the-art SPH MHD. We consider a large test suite, and show that on all problems the new methods are competitive with AMR using constrained transport (CT) to ensure nabla \\cdot B=0. They correctly capture the growth/structure of the magnetorotational instability, MHD turbulence, and launching of magnetic jets, in some cases converging more rapidly than state-of-the-art AMR. Compared to SPH, the MFM/MFV methods exhibit convergence at fixed neighbour number, sharp shock-capturing, and dramatically reduced noise, divergence errors, and diffusion. Still, `modern' SPH can handle most test problems, at the cost of larger kernels and `by hand' adjustment of artificial diffusion. Compared to non-moving meshes, the new methods exhibit enhanced `grid noise' but reduced advection errors and diffusion, easily include self-gravity, and feature velocity-independent errors and superior angular momentum conservation. They converge more slowly on some problems (smooth, slow-moving flows), but more rapidly on others (involving advection/rotation). In all cases, we show divergence control beyond the Powell 8-wave approach is necessary, or all methods can converge to unphysical answers even at high resolution.

  4. Advanced data structures for the interpretation of image and cartographic data in geo-based information systems

    NASA Technical Reports Server (NTRS)

    Peuquet, D. J.

    1986-01-01

    A growing need to usse geographic information systems (GIS) to improve the flexibility and overall performance of very large, heterogeneous data bases was examined. The Vaster structure and the Topological Grid structure were compared to test whether such hybrid structures represent an improvement in performance. The use of artificial intelligence in a geographic/earth sciences data base context is being explored. The architecture of the Knowledge Based GIS (KBGIS) has a dual object/spatial data base and a three tier hierarchial search subsystem. Quadtree Spatial Spectra (QTSS) are derived, based on the quadtree data structure, to generate and represent spatial distribution information for large volumes of spatial data.

  5. Accurate Weather Forecasting for Radio Astronomy

    NASA Astrophysics Data System (ADS)

    Maddalena, Ronald J.

    2010-01-01

    The NRAO Green Bank Telescope routinely observes at wavelengths from 3 mm to 1 m. As with all mm-wave telescopes, observing conditions depend upon the variable atmospheric water content. The site provides over 100 days/yr when opacities are low enough for good observing at 3 mm, but winds on the open-air structure reduce the time suitable for 3-mm observing where pointing is critical. Thus, to maximum productivity the observing wavelength needs to match weather conditions. For 6 years the telescope has used a dynamic scheduling system (recently upgraded; www.gb.nrao.edu/DSS) that requires accurate multi-day forecasts for winds and opacities. Since opacity forecasts are not provided by the National Weather Services (NWS), I have developed an automated system that takes available forecasts, derives forecasted opacities, and deploys the results on the web in user-friendly graphical overviews (www.gb.nrao.edu/ rmaddale/Weather). The system relies on the "North American Mesoscale" models, which are updated by the NWS every 6 hrs, have a 12 km horizontal resolution, 1 hr temporal resolution, run to 84 hrs, and have 60 vertical layers that extend to 20 km. Each forecast consists of a time series of ground conditions, cloud coverage, etc, and, most importantly, temperature, pressure, humidity as a function of height. I use the Liebe's MWP model (Radio Science, 20, 1069, 1985) to determine the absorption in each layer for each hour for 30 observing wavelengths. Radiative transfer provides, for each hour and wavelength, the total opacity and the radio brightness of the atmosphere, which contributes substantially at some wavelengths to Tsys and the observational noise. Comparisons of measured and forecasted Tsys at 22.2 and 44 GHz imply that the forecasted opacities are good to about 0.01 Nepers, which is sufficient for forecasting and accurate calibration. Reliability is high out to 2 days and degrades slowly for longer-range forecasts.

  6. Linguistic complexity and information structure in Korean: Evidence from eye-tracking during reading

    PubMed Central

    Lee, Yoonhyoung; Lee, Hanjung; Gordon, Peter C.

    2006-01-01

    The nature of the memory processes that support language comprehension and the manner in which information packaging influences online sentence processing were investigated in three experiments that used eye-tracking during reading to measure the ease of understanding complex sentences in Korean. All three experiments examined reading of embedded complement sentences; the third experiment additionally examined reading of sentences with object-modifying, object-extracted relative clauses. In Korean, both of these structures place two NPs with nominative case marking early in the sentence, with the embedded and matrix verbs following later. The type (pronoun, name or description) of these two critical NPs was varied in the experiments. When the initial NPs were of the same type, comprehension was slowed after participants had read the sentence-final verbs, a finding that supports the view that working memory in language comprehension is constrained by similarity-based interference during the retrieval of information necessary to determine the syntactic or semantic relations between noun phrases and verb phrases. Ease of comprehension was also influenced by the association between type of NP and syntactic position, with the best performance being observed when more definite NPs (pronouns and names) were in a prominent syntactic position (e.g., matrix subject) and less definite NPs (descriptions) were in a non-prominent syntactic position (embedded subject). This pattern provides evidence that the interpretation of sentences is facilitated by consistent packaging of information in different linguistic elements. PMID:16970936

  7. Information content and acoustic structure of male African elephant social rumbles.

    PubMed

    Stoeger, Angela S; Baotic, Anton

    2016-01-01

    Until recently, the prevailing theory about male African elephants (Loxodonta africana) was that, once adult and sexually mature, males are solitary and targeted only at finding estrous females. While this is true during the state of 'musth' (a condition characterized by aggressive behavior and elevated androgen levels), 'non-musth' males exhibit a social system seemingly based on companionship, dominance and established hierarchies. Research on elephant vocal communication has so far focused on females, and very little is known about the acoustic structure and the information content of male vocalizations. Using the source and filter theory approach, we analyzed social rumbles of 10 male African elephants. Our results reveal that male rumbles encode information about individuality and maturity (age and size), with formant frequencies and absolute fundamental frequency values having the most informative power. This first comprehensive study on male elephant vocalizations gives important indications on their potential functional relevance for male-male and male-female communication. Our results suggest that, similar to the highly social females, future research on male elephant vocal behavior will reveal a complex communication system in which social knowledge, companionship, hierarchy, reproductive competition and the need to communicate over long distances play key roles. PMID:27273586

  8. Information content and acoustic structure of male African elephant social rumbles

    PubMed Central

    Stoeger, Angela S.; Baotic, Anton

    2016-01-01

    Until recently, the prevailing theory about male African elephants (Loxodonta africana) was that, once adult and sexually mature, males are solitary and targeted only at finding estrous females. While this is true during the state of ‘musth’ (a condition characterized by aggressive behavior and elevated androgen levels), ‘non-musth’ males exhibit a social system seemingly based on companionship, dominance and established hierarchies. Research on elephant vocal communication has so far focused on females, and very little is known about the acoustic structure and the information content of male vocalizations. Using the source and filter theory approach, we analyzed social rumbles of 10 male African elephants. Our results reveal that male rumbles encode information about individuality and maturity (age and size), with formant frequencies and absolute fundamental frequency values having the most informative power. This first comprehensive study on male elephant vocalizations gives important indications on their potential functional relevance for male-male and male-female communication. Our results suggest that, similar to the highly social females, future research on male elephant vocal behavior will reveal a complex communication system in which social knowledge, companionship, hierarchy, reproductive competition and the need to communicate over long distances play key roles. PMID:27273586

  9. Application of information fusion and Shannon entropy in structural damage detection

    NASA Astrophysics Data System (ADS)

    Bao, Yuequan; Li, Hui

    2007-04-01

    Vibration-based damage identification is a useful tool for structural health monitoring. But, the damage detection results always have uncertainty because of the measurement noise, modeling error and environment changes. In this paper, information fusion based on D-S (Dempster-Shafer) evidence theory and Shannon entropy are employed for decreasing the uncertainty and improving accuracy of damage identification. Regarding that the multiple evidence from different information sources are different importance and not all the evidences are effective for the final decision. The different importance of the evidences is considered by assigning weighting coefficient. Shannon entropy is a measurement of uncertainty. In this paper it is employed to measure the uncertainty of damage identification results. The first step of the procedure is training several artificial neural networks with different input parameters to obtain the damage decisions respectively. Second, weighing coefficients are assigned to neural networks according to the reliability of the neural networks. The Genetic Algorithm is employed to optimize the weighing coefficients. Third, the weighted decisions are assigned to information fusion center. And in fusion center, a selective fusion method is proposed. Numerical studies on the Binzhou Yellow River Highway Bridge are carried out. The results indicate that the method proposed can improve the damage identification accuracy and increase the reliability of damage identification to compare with the method by neural networks alone.

  10. Structure-Informed Design of an Enzymatically Inactive Vaccine Component for Group A Streptococcus

    PubMed Central

    Henningham, Anna; Ericsson, Daniel J.; Langer, Karla; Casey, Lachlan W.; Jovcevski, Blagojce; Chhatwal, G. Singh; Aquilina, J. Andrew; Batzloff, Michael R.; Kobe, Bostjan; Walker, Mark J.

    2013-01-01

    ABSTRACT Streptococcus pyogenes (group A Streptococcus [GAS]) causes ~700 million human infections/year, resulting in >500,000 deaths. There is no commercial GAS vaccine available. The GAS surface protein arginine deiminase (ADI) protects mice against a lethal challenge. ADI is an enzyme that converts arginine to citrulline and ammonia. Administration of a GAS vaccine preparation containing wild-type ADI, a protein with inherent enzymatic activity, may present a safety risk. In an approach intended to maximize the vaccine safety of GAS ADI, X-ray crystallography and structural immunogenic epitope mapping were used to inform vaccine design. This study aimed to knock out ADI enzyme activity without disrupting the three-dimensional structure or the recognition of immunogenic epitopes. We determined the crystal structure of ADI at 2.5 Å resolution and used it to select a number of amino acid residues for mutagenesis to alanine (D166, E220, H275, D277, and C401). Each mutant protein displayed abrogated activity, and three of the mutant proteins (those with the D166A, H275A, and D277A mutations) possessed a secondary structure and oligomerization state equivalent to those of the wild type, produced high-titer antisera, and avoided disruption of B-cell epitopes of ADI. In addition, antisera raised against the D166A and D277A mutant proteins bound to the GAS cell surface. The inactivated D166A and D277A mutant ADIs are ideal for inclusion in a GAS vaccine preparation. There is no human ortholog of ADI, and we confirm that despite limited structural similarity in the active-site region to human peptidyl ADI 4 (PAD4), ADI does not functionally mimic PAD4 and antiserum raised against GAS ADI does not recognize human PAD4. PMID:23919999

  11. 76 FR 59113 - Extension of the Due Date for Submitting Information on How to Structure Proposed New Program...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-09-23

    ... to Structure Proposed New Program: Advanced Manufacturing Technology Consortia (AMTech) AGENCY...-private partnership program, the Advanced Manufacturing Technology Consortia (AMTech) Program, which was... . SUPPLEMENTARY INFORMATION: The Advanced Manufacturing Technology Consortia (AMTech) Program was proposed in...

  12. Avoiding the need for baseline data: an information-theoretic approach to detecting damage-induced nonlinearities in structures

    NASA Astrophysics Data System (ADS)

    Nichols, Jonathan M.; Trickey, Stephen T.; Seaver, Mark

    2005-05-01

    An information-theoretic approach is described for detecting damage-induced nonlinearities in structures. Both the time-delayed mutual information and time-delayed transfer entropy are presented as methods for computing the amount of information transported between points on a structure. By comparing these measures to "linearized" surrogate data sets, the presence and degree of nonlinearity in a system may be deduced. For a linear, five-degree-of-freedom system both mutual information and transfer entropy are derived. An algorithm is then described for computing both quantities from time-series data and is shown to be in agreement with theory. The approach successfully deduces the amount of damage to the structure even in the presence of simulated temperature fluctuations. We then demonstrate the approach to be effective in detecting varying levels of impact damage in a thick composite plate structure.

  13. Identifying informative imaging biomarkers via tree structured sparse learning for AD diagnosis.

    PubMed

    Liu, Manhua; Zhang, Daoqiang; Shen, Dinggang

    2014-07-01

    Neuroimaging provides a powerful tool to characterize neurodegenerative progression and therapeutic efficacy in Alzheimer's disease (AD) and its prodromal stage-mild cognitive impairment (MCI). However, since the disease pathology might cause different patterns of structural degeneration, which is not pre-known, it is still a challenging problem to identify the relevant imaging markers for facilitating disease interpretation and classification. Recently, sparse learning methods have been investigated in neuroimaging studies for selecting the relevant imaging biomarkers and have achieved very promising results on disease classification. However, in the standard sparse learning method, the spatial structure is often ignored, although it is important for identifying the informative biomarkers. In this paper, a sparse learning method with tree-structured regularization is proposed to capture patterns of pathological degeneration from fine to coarse scale, for helping identify the informative imaging biomarkers to guide the disease classification and interpretation. Specifically, we first develop a new tree construction method based on the hierarchical agglomerative clustering of voxel-wise imaging features in the whole brain, by taking into account their spatial adjacency, feature similarity and discriminability. In this way, the complexity of all possible multi-scale spatial configurations of imaging features can be reduced to a single tree of nested regions. Second, we impose the tree-structured regularization on the sparse learning to capture the imaging structures, and then use them for selecting the most relevant biomarkers. Finally, we train a support vector machine (SVM) classifier with the selected features to make the classification. We have evaluated our proposed method by using the baseline MR images of 830 subjects from the Alzheimer's Disease Neuroimaging Initiative (ADNI) database, which includes 198 AD patients, 167 progressive MCI (pMCI), 236 stable MCI

  14. Combining structure probing data on RNA mutants with evolutionary information reveals RNA-binding interfaces.

    PubMed

    Reinharz, Vladimir; Ponty, Yann; Waldispühl, Jérôme

    2016-06-20

    Systematic structure probing experiments (e.g. SHAPE) of RNA mutants such as the mutate-and-map (MaM) protocol give us a direct access into the genetic robustness of ncRNA structures. Comparative studies of homologous sequences provide a distinct, yet complementary, approach to analyze structural and functional properties of non-coding RNAs. In this paper, we introduce a formal framework to combine the biochemical signal collected from MaM experiments, with the evolutionary information available in multiple sequence alignments. We apply neutral theory principles to detect complex long-range dependencies between nucleotides of a single stranded RNA, and implement these ideas into a software called aRNhAck We illustrate the biological significance of this signal and show that the nucleotides networks calculated with aRNhAck are correlated with nucleotides located in RNA-RNA, RNA-protein, RNA-DNA and RNA-ligand interfaces. aRNhAck is freely available at http://csb.cs.mcgill.ca/arnhack. PMID:27095200

  15. Experimental progress with novel surface electrode ion trap structures for quantum information processing

    NASA Astrophysics Data System (ADS)

    Clark, Craig; Blain, Matthew; Benito, Francisco; Chou, Chin-Wen; Descour, Mike; Ellis, Rob; Haltli, Ray; Heller, Edwin; Kemme, Shanalyn; Sterk, Jon; Tabakov, Boyan; Tigges, Chris; Maunz, Peter; Stick, Daniel

    2013-05-01

    Segmented surface electrode ion traps are one of the most mature platforms among candidates for scalable quantum information processing. In this poster, an overview of current results from four specific projects will be presented. Two projects involve increased light collection from trapped ion for state detection and/or remote entangling of distant ions. The first involves cavity integration into a linear surface trap, and the second, involves integration of diffractive optical elements into a linear surface trap for increased light collection. Another project involves a trap with a ring geometry which could be used to trap long chains of equally spaced ions. Finally, we report on initial testing of a trap structure with vastly improved in-plane optical access. In this structure in-plane beams can be focused to less than 8 microns while keeping a distance of at least 5 beam radii to the trap structure. Along with these projects other relevant progress from Sandia National Laboratory's ion trap group will be presented. This work was supported by Sandia's Laboratory Directed Research and Development (LDRD) and the Intelligence Advanced Research Projects Activity (IARPA). Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  16. Obtaining structural information of small proteins using solid-state nanopores and high-bandwidth measurements

    NASA Astrophysics Data System (ADS)

    Niedzwiecki, David; Lanci, Christopher; Saven, Jeffery; Drndic, Marija

    2015-03-01

    The use of biological nanopores sensors to characterize proteins has proved a fruitful field of study. Solid-state nanopores hold several advantages over their biological counterparts, including the ability to tune pore diameter and their robustness to external conditions. Despite these advantages, the use of solid-state nanopores for protein analysis has proved difficult due to rapid translocation times of proteins and poor signal-to-noise of small peptides. Recently, improvements in high-bandwidth acquisition and in signal-to-noise have made the study of small peptides using solid-state nanopores feasible. Here we report on the detection and characterization of peptides as small as 33 amino-acids in length using sub-10 nm thin silicon nitride nanopores, giving high signal levels, combined with high-bandwidth electronics. In addition we show differentiation between monomers and dimer forms of the GCN-4 p1 leucine zipper, a coil-coil structure, and compare this with the unstructured 33-mer. The differentiation between these two forms demonstrates the possibility of extracting useful structural information from short peptide structures using modern solid-state nanopore systems.

  17. Combining structure probing data on RNA mutants with evolutionary information reveals RNA-binding interfaces

    PubMed Central

    Reinharz, Vladimir; Ponty, Yann; Waldispühl, Jérôme

    2016-01-01

    Systematic structure probing experiments (e.g. SHAPE) of RNA mutants such as the mutate-and-map (MaM) protocol give us a direct access into the genetic robustness of ncRNA structures. Comparative studies of homologous sequences provide a distinct, yet complementary, approach to analyze structural and functional properties of non-coding RNAs. In this paper, we introduce a formal framework to combine the biochemical signal collected from MaM experiments, with the evolutionary information available in multiple sequence alignments. We apply neutral theory principles to detect complex long-range dependencies between nucleotides of a single stranded RNA, and implement these ideas into a software called aRNhAck. We illustrate the biological significance of this signal and show that the nucleotides networks calculated with aRNhAck are correlated with nucleotides located in RNA–RNA, RNA–protein, RNA–DNA and RNA–ligand interfaces. aRNhAck is freely available at http://csb.cs.mcgill.ca/arnhack. PMID:27095200

  18. Quantum-information analysis of electronic states of different molecular structures

    SciTech Connect

    Barcza, G.; Legeza, Oe.; Marti, K. H.; Reiher, M.

    2011-01-15

    We have studied transition metal clusters from a quantum information theory perspective using the density-matrix renormalization group (DMRG) method. We demonstrate the competition between entanglement and interaction localization and discuss the application of the configuration interaction-based dynamically extended active space procedure, which significantly reduces the effective system size and accelerates the speed of convergence for complicated molecular electronic structures. Our results indicate the importance of taking entanglement among molecular orbitals into account in order to devise an optimal DMRG orbital ordering and carry out efficient calculations on transition metal clusters. Apart from these algorithmic observations, which lead to a recipe for black-box DMRG calculations, our work provides physical understanding of electron correlation in molecular and cluster structures in terms of entropy measures of relevance also to recent work on tensor-network representations of electronic states. We also identify those molecular orbitals which are highly entangled and discuss the consequences for chemical bonding and for the structural transition from an dioxygen binding copper cluster to an bis-oxygen-bridged system with broken O-O bond.

  19. The role of structural information in the discovery of direct thrombin and factor Xa inhibitors.

    PubMed

    Nar, Herbert

    2012-05-01

    The quest for novel medications to treat thromboembolic disorders such as venous thrombosis, pulmonary embolism and stroke received a boost when the 3D structures of two major players in the blood coagulation cascade were determined in 1989 and 1993. Structure-guided design of inhibitors of thrombin (factor IIa, fIIa) and factor Xa (fXa) eventually led to the discovery of potent, selective, efficacious, orally active and safe compounds that proved successful in clinical studies. In 2008, the direct thrombin inhibitor dabigatran etexilate developed by Boehringer Ingelheim became the first novel antithrombotic molecular entity to enter the market in 50 years. Additional compounds targeting factor Xa were subsequently granted marketing authorization or are in late-stage clinical studies. In this review, I use selected case studies to describe the discovery of novel fIIa and fXa inhibitors, with a particular emphasis on the pre-eminent role that structural information played in this process. PMID:22503439

  20. Measuring Fisher Information Accurately in Correlated Neural Populations

    PubMed Central

    Kohn, Adam; Pouget, Alexandre

    2015-01-01

    Neural responses are known to be variable. In order to understand how this neural variability constrains behavioral performance, we need to be able to measure the reliability with which a sensory stimulus is encoded in a given population. However, such measures are challenging for two reasons: First, they must take into account noise correlations which can have a large influence on reliability. Second, they need to be as efficient as possible, since the number of trials available in a set of neural recording is usually limited by experimental constraints. Traditionally, cross-validated decoding has been used as a reliability measure, but it only provides a lower bound on reliability and underestimates reliability substantially in small datasets. We show that, if the number of trials per condition is larger than the number of neurons, there is an alternative, direct estimate of reliability which consistently leads to smaller errors and is much faster to compute. The superior performance of the direct estimator is evident both for simulated data and for neuronal population recordings from macaque primary visual cortex. Furthermore we propose generalizations of the direct estimator which measure changes in stimulus encoding across conditions and the impact of correlations on encoding and decoding, typically denoted by Ishuffle and Idiag respectively. PMID:26030735

  1. How to structure and prioritize information needs in support of monitoring design for Integrated Coastal Management

    NASA Astrophysics Data System (ADS)

    Vugteveen, Pim; van Katwijk, Marieke M.; Rouwette, Etiënne; Hanssen, Lucien

    2014-02-01

    Integrated Coastal Management cannot operate effectively without reliable information and knowledge on changes in the environment and on the causes of those changes. Monitoring is essential to provide data needed for a real understanding of socio-economic and ecological functioning in multi-user nature areas. We present a web-based and comprehensive assessment methodology to articulate, structure and prioritize information needs and ensuing monitoring needs. We applied this methodology in the Dutch Wadden Sea Region, which includes a designated UNESCO World Heritage nature reserve. The methodology consists of the following steps: i) exploring social-ecological issues of concern and defining the monitoring scope; ii) articulating information needs expressed as tractable questions; iii) elaborating monitoring needs; iv) grounding in scientific models and current monitoring; v) synthesizing assessment findings into target entities, i.e. analysis variables for monitoring. In this paper we focus on the first three steps. As part of our methodology we performed two online surveys amongst a broad range of stakeholders and amongst monitoring professionals. In the case of the Dutch Wadden Sea Region, main monitoring questions were related to biodiversity and food web relations; effects of fisheries and its pressures on the ecosystem; channel and port dredging; spatial planning and multifunctional use; sustainable energy production; and effects of changing storm regimes due to climate change. Subsequently we elaborated these general issues into analysis variables within five themes. The presented methodology enables large scale and unbiased involvement of stakeholders in articulating information needs in a multi-user nature reserve like the Wadden Sea. In addition the methodology facilitates the input and feedback of monitoring professionals by providing a detailed elaboration of monitoring needs.

  2. Hydrogen atoms can be located accurately and precisely by x-ray crystallography.

    PubMed

    Woińska, Magdalena; Grabowsky, Simon; Dominiak, Paulina M; Woźniak, Krzysztof; Jayatilaka, Dylan

    2016-05-01

    Precise and accurate structural information on hydrogen atoms is crucial to the study of energies of interactions important for crystal engineering, materials science, medicine, and pharmacy, and to the estimation of physical and chemical properties in solids. However, hydrogen atoms only scatter x-radiation weakly, so x-rays have not been used routinely to locate them accurately. Textbooks and teaching classes still emphasize that hydrogen atoms cannot be located with x-rays close to heavy elements; instead, neutron diffraction is needed. We show that, contrary to widespread expectation, hydrogen atoms can be located very accurately using x-ray diffraction, yielding bond lengths involving hydrogen atoms (A-H) that are in agreement with results from neutron diffraction mostly within a single standard deviation. The precision of the determination is also comparable between x-ray and neutron diffraction results. This has been achieved at resolutions as low as 0.8 Å using Hirshfeld atom refinement (HAR). We have applied HAR to 81 crystal structures of organic molecules and compared the A-H bond lengths with those from neutron measurements for A-H bonds sorted into bonds of the same class. We further show in a selection of inorganic compounds that hydrogen atoms can be located in bridging positions and close to heavy transition metals accurately and precisely. We anticipate that, in the future, conventional x-radiation sources at in-house diffractometers can be used routinely for locating hydrogen atoms in small molecules accurately instead of large-scale facilities such as spallation sources or nuclear reactors. PMID:27386545

  3. Hydrogen atoms can be located accurately and precisely by x-ray crystallography

    PubMed Central

    Woińska, Magdalena; Grabowsky, Simon; Dominiak, Paulina M.; Woźniak, Krzysztof; Jayatilaka, Dylan

    2016-01-01

    Precise and accurate structural information on hydrogen atoms is crucial to the study of energies of interactions important for crystal engineering, materials science, medicine, and pharmacy, and to the estimation of physical and chemical properties in solids. However, hydrogen atoms only scatter x-radiation weakly, so x-rays have not been used routinely to locate them accurately. Textbooks and teaching classes still emphasize that hydrogen atoms cannot be located with x-rays close to heavy elements; instead, neutron diffraction is needed. We show that, contrary to widespread expectation, hydrogen atoms can be located very accurately using x-ray diffraction, yielding bond lengths involving hydrogen atoms (A–H) that are in agreement with results from neutron diffraction mostly within a single standard deviation. The precision of the determination is also comparable between x-ray and neutron diffraction results. This has been achieved at resolutions as low as 0.8 Å using Hirshfeld atom refinement (HAR). We have applied HAR to 81 crystal structures of organic molecules and compared the A–H bond lengths with those from neutron measurements for A–H bonds sorted into bonds of the same class. We further show in a selection of inorganic compounds that hydrogen atoms can be located in bridging positions and close to heavy transition metals accurately and precisely. We anticipate that, in the future, conventional x-radiation sources at in-house diffractometers can be used routinely for locating hydrogen atoms in small molecules accurately instead of large-scale facilities such as spallation sources or nuclear reactors. PMID:27386545

  4. 26 CFR 1.6043-4 - Information returns relating to certain acquisitions of control and changes in capital structure.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 26 Internal Revenue 13 2012-04-01 2012-04-01 false Information returns relating to certain acquisitions of control and changes in capital structure. 1.6043-4 Section 1.6043-4 Internal Revenue INTERNAL REVENUE SERVICE, DEPARTMENT OF THE TREASURY (CONTINUED) INCOME TAX (CONTINUED) INCOME TAXES (CONTINUED) Information Returns § 1.6043-4...

  5. Informal Mealtime Pedagogies: Exploring the Influence of Family Structure on Young People's Healthy Eating Dispositions

    ERIC Educational Resources Information Center

    Quarmby, Thomas; Dagkas, Symeon

    2015-01-01

    Families are increasingly recognised as informal sites of learning, especially with regard to healthy eating. Through the use of Bourdieu's conceptual tools, this paper explores the role of family meals within different family structures and the informal pedagogic encounters that take place. How they help to construct young people's…

  6. Novel Cortical Thickness Pattern for Accurate Detection of Alzheimer's Disease.

    PubMed

    Zheng, Weihao; Yao, Zhijun; Hu, Bin; Gao, Xiang; Cai, Hanshu; Moore, Philip

    2015-01-01

    Brain network occupies an important position in representing abnormalities in Alzheimer's disease (AD) and mild cognitive impairment (MCI). Currently, most studies only focused on morphological features of regions of interest without exploring the interregional alterations. In order to investigate the potential discriminative power of a morphological network in AD diagnosis and to provide supportive evidence on the feasibility of an individual structural network study, we propose a novel approach of extracting the correlative features from magnetic resonance imaging, which consists of a two-step approach for constructing an individual thickness network with low computational complexity. Firstly, multi-distance combination is utilized for accurate evaluation of between-region dissimilarity; and then the dissimilarity is transformed to connectivity via calculation of correlation function. An evaluation of the proposed approach has been conducted with 189 normal controls, 198 MCI subjects, and 163 AD patients using machine learning techniques. Results show that the observed correlative feature suggests significant promotion in classification performance compared with cortical thickness, with accuracy of 89.88% and area of 0.9588 under receiver operating characteristic curve. We further improved the performance by integrating both thickness and apolipoprotein E ɛ4 allele information with correlative features. New achieved accuracies are 92.11% and 79.37% in separating AD from normal controls and AD converters from non-converters, respectively. Differences between using diverse distance measurements and various correlation transformation functions are also discussed to explore an optimal way for network establishment. PMID:26444768

  7. Accurate lineshape spectroscopy and the Boltzmann constant

    PubMed Central

    Truong, G.-W.; Anstie, J. D.; May, E. F.; Stace, T. M.; Luiten, A. N.

    2015-01-01

    Spectroscopy has an illustrious history delivering serendipitous discoveries and providing a stringent testbed for new physical predictions, including applications from trace materials detection, to understanding the atmospheres of stars and planets, and even constraining cosmological models. Reaching fundamental-noise limits permits optimal extraction of spectroscopic information from an absorption measurement. Here, we demonstrate a quantum-limited spectrometer that delivers high-precision measurements of the absorption lineshape. These measurements yield a very accurate measurement of the excited-state (6P1/2) hyperfine splitting in Cs, and reveals a breakdown in the well-known Voigt spectral profile. We develop a theoretical model that accounts for this breakdown, explaining the observations to within the shot-noise limit. Our model enables us to infer the thermal velocity dispersion of the Cs vapour with an uncertainty of 35 p.p.m. within an hour. This allows us to determine a value for Boltzmann's constant with a precision of 6 p.p.m., and an uncertainty of 71 p.p.m. PMID:26465085

  8. Accurate lineshape spectroscopy and the Boltzmann constant.

    PubMed

    Truong, G-W; Anstie, J D; May, E F; Stace, T M; Luiten, A N

    2015-01-01

    Spectroscopy has an illustrious history delivering serendipitous discoveries and providing a stringent testbed for new physical predictions, including applications from trace materials detection, to understanding the atmospheres of stars and planets, and even constraining cosmological models. Reaching fundamental-noise limits permits optimal extraction of spectroscopic information from an absorption measurement. Here, we demonstrate a quantum-limited spectrometer that delivers high-precision measurements of the absorption lineshape. These measurements yield a very accurate measurement of the excited-state (6P1/2) hyperfine splitting in Cs, and reveals a breakdown in the well-known Voigt spectral profile. We develop a theoretical model that accounts for this breakdown, explaining the observations to within the shot-noise limit. Our model enables us to infer the thermal velocity dispersion of the Cs vapour with an uncertainty of 35 p.p.m. within an hour. This allows us to determine a value for Boltzmann's constant with a precision of 6 p.p.m., and an uncertainty of 71 p.p.m. PMID:26465085

  9. Exploring the Structural Relationships between High School Students' Scientific Epistemological Views and Their Utilization of Information Commitments toward Online Science Information

    ERIC Educational Resources Information Center

    Lin, Chia-Ching; Tsai, Chin-Chung

    2008-01-01

    The main purpose of this study was to examine the structural relationships between scientific epistemological views (SEVs) and information commitments (ICs) of high school students in Taiwan. Data were collected from 486 Taiwanese high school students via two self-reporting instruments: one was the SEV questionnaire, including five scales for…

  10. The Structuring of Health Information System Options: Summary and Assessment of Methodology. Prepared as Appendix VII-A to the Final Report of the Health Information System Project.

    ERIC Educational Resources Information Center

    Evans, J. A.; Campbell, Robert V.D.

    The MITRE Corporation provided technical support to the Joint Center for Urban Studies in its Health Information System Project by developing a structured approach for the characterization and analysis of System Options. The approach was designed to stimulate relevant dialog and aid decision processes in the technically diverse, politically…

  11. Retrieving transient conformational molecular structure information from inner-shell photoionization of laser-aligned molecules

    DOE PAGESBeta

    Wang, Xu; Le, Anh -Thu; Yu, Chao; Lucchese, R. R.; Lin, C. D.

    2016-03-30

    We discuss a scheme to retrieve transient conformational molecular structure information using photoelectron angular distributions (PADs) that have averaged over partial alignments of isolated molecules. The photoelectron is pulled out from a localized inner-shell molecular orbital by an X-ray photon. We show that a transient change in the atomic positions from their equilibrium will lead to a sensitive change in the alignment-averaged PADs, which can be measured and used to retrieve the former. Exploiting the experimental convenience of changing the photon polarization direction, we show that it is advantageous to use PADs obtained from multiple photon polarization directions. Lastly, amore » simple single-scattering model is proposed and benchmarked to describe the photoionization process and to do the retrieval using a multiple-parameter fitting method.« less

  12. Applying PolSAR and PolInSAR to Forest Structure Information Extraction

    NASA Astrophysics Data System (ADS)

    Chen, E.; Li, Z.; Li, W.; Feng, Q.; Zhou, W.; Pottier, E.; Hong, W.

    2013-01-01

    The key research activities and achievements in the field of applying PolSAR and PolInSAR to forest structure information extraction in DRAGON 2 are summarized in this paper. The limitation of the ALOS PolInSAR dataset acquired in the Culai test site for forest height extraction because of its long temporal baseline (46 days), and how the PolInSAR coherence optimization methods can help improve the topography inversion accuracy under forest canopy were presented. We have analyzed and evaluated the capability of multiple polarization parameters extracted from different frequency PolSAR data for forest scar mapping in the Shibazhan test site, and developed the land cover classification method based on SVM (Support Vector Machine) using PolSAR data. With the L-band E-SAR PolInSAR data acquired in the test site in Germany, we developed forest above ground biomass (AGB) estimation approach based on polarization coherence tomography (PCT).

  13. Retrieving transient conformational molecular structure information from inner-shell photoionization of laser-aligned molecules

    NASA Astrophysics Data System (ADS)

    Wang, Xu; Le, Anh-Thu; Yu, Chao; Lucchese, R. R.; Lin, C. D.

    2016-03-01

    We discuss a scheme to retrieve transient conformational molecular structure information using photoelectron angular distributions (PADs) that have averaged over partial alignments of isolated molecules. The photoelectron is pulled out from a localized inner-shell molecular orbital by an X-ray photon. We show that a transient change in the atomic positions from their equilibrium will lead to a sensitive change in the alignment-averaged PADs, which can be measured and used to retrieve the former. Exploiting the experimental convenience of changing the photon polarization direction, we show that it is advantageous to use PADs obtained from multiple photon polarization directions. A simple single-scattering model is proposed and benchmarked to describe the photoionization process and to do the retrieval using a multiple-parameter fitting method.

  14. Anatomy of a Spin: The Information-Theoretic Structure of Classical Spin Systems

    NASA Astrophysics Data System (ADS)

    James, Ryan; Vijayaraghavan, Vikram; Crutchfield, James

    Collective organization in matter plays a significant role in its expressed physical properties. Typically, it is detected via an order parameter, appropriately defined for a given system's observed emergent patterns. Recent developments in information theory suggest how to quantify collective organization in a system- and phenomenon-agnostic way: decompose the system's thermodynamic entropy density into a localized entropy, that solely contained in the dynamics at a single location, and a bound entropy, that stored in space as domains, clusters, excitations, or other emergent structures. We compute this decomposition and related quantities explicitly for the nearest-neighbor Ising model on the 1D chain, the Bethe lattice with coordination number k = 3, and the 2D square lattice, illustrating its generality and the functional insights it gives near and away from phase transitions. In particular, we consider the roles that different spin motifs play (cluster bulk, cluster edges, and the like) and how these affect the dependencies between spins.

  15. Retrieving transient conformational molecular structure information from inner-shell photoionization of laser-aligned molecules

    PubMed Central

    Wang, Xu; Le, Anh-Thu; Yu, Chao; Lucchese, R. R.; Lin, C. D.

    2016-01-01

    We discuss a scheme to retrieve transient conformational molecular structure information using photoelectron angular distributions (PADs) that have averaged over partial alignments of isolated molecules. The photoelectron is pulled out from a localized inner-shell molecular orbital by an X-ray photon. We show that a transient change in the atomic positions from their equilibrium will lead to a sensitive change in the alignment-averaged PADs, which can be measured and used to retrieve the former. Exploiting the experimental convenience of changing the photon polarization direction, we show that it is advantageous to use PADs obtained from multiple photon polarization directions. A simple single-scattering model is proposed and benchmarked to describe the photoionization process and to do the retrieval using a multiple-parameter fitting method. PMID:27025410

  16. Structuring Job Related Information on the Intranet: An Experimental Comparison of Task vs. an Organization-Based Approach

    ERIC Educational Resources Information Center

    Cozijn, Reinier; Maes, Alfons; Schackman, Didie; Ummelen, Nicole

    2007-01-01

    In this article, we present a usability experiment in which participants were asked to make intensive use of information on an intranet in order to execute job-related tasks. Participants had to work with one of two versions of an intranet: one with an organization-based hyperlink structure, and one with a task-based hyperlink structure.…

  17. Investigating Information Dynamics in Living Systems through the Structure and Function of Enzymes

    PubMed Central

    Gatenby, Robert; Frieden, B. Roy

    2016-01-01

    Enzymes are proteins that accelerate intracellular chemical reactions often by factors of 105−1012s−1. We propose the structure and function of enzymes represent the thermodynamic expression of heritable information encoded in DNA with post-translational modifications that reflect intra- and extra-cellular environmental inputs. The 3 dimensional shape of the protein, determined by the genetically-specified amino acid sequence and post translational modifications, permits geometric interactions with substrate molecules traditionally described by the key-lock best fit model. Here we apply Kullback-Leibler (K-L) divergence as metric of this geometric “fit” and the information content of the interactions. When the K-L ‘distance’ between interspersed substrate pn and enzyme rn positions is minimized, the information state, reaction probability, and reaction rate are maximized. The latter obeys the Arrhenius equation, which we show can be derived from the geometrical principle of minimum K-L distance. The derivation is first limited to optimum substrate positions for fixed sets of enzyme positions. However, maximally improving the key/lock fit, called ‘induced fit,’ requires both sets of positions to be varied optimally. We demonstrate this permits and is maximally efficient if the key and lock particles pn, rn are quantum entangled because the level of entanglement obeys the same minimized value of the Kullback-Leibler distance that occurs when all pn ≈ rn. This implies interchanges pn ⇄ brn randomly taking place during a reaction successively improves key/lock fits, reducing the activation energy Ea and increasing the reaction rate k. Our results demonstrate the summation of heritable and environmental information that determines the enzyme spatial configuration, by decreasing the K-L divergence, is converted to thermodynamic work by reducing Ea and increasing k of intracellular reactions. Macroscopically, enzyme information increases the order in

  18. Structural limitations of learning in a crowd: communication vulnerability and information diffusion in MOOCs.

    PubMed

    Gillani, Nabeel; Yasseri, Taha; Eynon, Rebecca; Hjorth, Isis

    2014-01-01

    Massive Open Online Courses (MOOCs) bring together a global crowd of thousands of learners for several weeks or months. In theory, the openness and scale of MOOCs can promote iterative dialogue that facilitates group cognition and knowledge construction. Using data from two successive instances of a popular business strategy MOOC, we filter observed communication patterns to arrive at the "significant" interaction networks between learners and use complex network analysis to explore the vulnerability and information diffusion potential of the discussion forums. We find that different discussion topics and pedagogical practices promote varying levels of 1) "significant" peer-to-peer engagement, 2) participant inclusiveness in dialogue, and ultimately, 3) modularity, which impacts information diffusion to prevent a truly "global" exchange of knowledge and learning. These results indicate the structural limitations of large-scale crowd-based learning and highlight the different ways that learners in MOOCs leverage, and learn within, social contexts. We conclude by exploring how these insights may inspire new developments in online education. PMID:25244925

  19. Structural limitations of learning in a crowd: communication vulnerability and information diffusion in MOOCs

    NASA Astrophysics Data System (ADS)

    Gillani, Nabeel; Yasseri, Taha; Eynon, Rebecca; Hjorth, Isis

    2014-09-01

    Massive Open Online Courses (MOOCs) bring together a global crowd of thousands of learners for several weeks or months. In theory, the openness and scale of MOOCs can promote iterative dialogue that facilitates group cognition and knowledge construction. Using data from two successive instances of a popular business strategy MOOC, we filter observed communication patterns to arrive at the ``significant'' interaction networks between learners and use complex network analysis to explore the vulnerability and information diffusion potential of the discussion forums. We find that different discussion topics and pedagogical practices promote varying levels of 1) ``significant'' peer-to-peer engagement, 2) participant inclusiveness in dialogue, and ultimately, 3) modularity, which impacts information diffusion to prevent a truly ``global'' exchange of knowledge and learning. These results indicate the structural limitations of large-scale crowd-based learning and highlight the different ways that learners in MOOCs leverage, and learn within, social contexts. We conclude by exploring how these insights may inspire new developments in online education.

  20. Handling Missing Data With Multilevel Structural Equation Modeling and Full Information Maximum Likelihood Techniques.

    PubMed

    Schminkey, Donna L; von Oertzen, Timo; Bullock, Linda

    2016-08-01

    With increasing access to population-based data and electronic health records for secondary analysis, missing data are common. In the social and behavioral sciences, missing data frequently are handled with multiple imputation methods or full information maximum likelihood (FIML) techniques, but healthcare researchers have not embraced these methodologies to the same extent and more often use either traditional imputation techniques or complete case analysis, which can compromise power and introduce unintended bias. This article is a review of options for handling missing data, concluding with a case study demonstrating the utility of multilevel structural equation modeling using full information maximum likelihood (MSEM with FIML) to handle large amounts of missing data. MSEM with FIML is a parsimonious and hypothesis-driven strategy to cope with large amounts of missing data without compromising power or introducing bias. This technique is relevant for nurse researchers faced with ever-increasing amounts of electronic data and decreasing research budgets. © 2016 Wiley Periodicals, Inc. PMID:27176912

  1. Nuclear magnetic resonance inverse spectra of InGaAs quantum dots: Atomistic level structural information

    NASA Astrophysics Data System (ADS)

    Bulutay, Ceyhun; Chekhovich, E. A.; Tartakovskii, A. I.

    2014-11-01

    A wealth of atomistic information is contained within a self-assembled quantum dot (QD), associated with its chemical composition and the growth history. In the presence of quadrupolar nuclei, as in InGaAs QDs, much of this is inherited to nuclear spins via the coupling between the strain within the polar lattice and the electric quadrupole moments of the nuclei. Here, we present a computational study of the recently introduced inverse spectra nuclear magnetic resonance technique to assess its suitability for extracting such structural information. We observe marked spectral differences between the compound InAs and alloy InGaAs QDs. These are linked to the local biaxial and shear strains, and the local bonding configurations. The cation alloying plays a crucial role especially for the arsenic nuclei. The isotopic line profiles also largely differ among nuclear species: While the central transition of the gallium isotopes have a narrow linewidth, those of arsenic and indium are much broader and oppositely skewed with respect to each other. The statistical distributions of electric field gradient (EFG) parameters of the nuclei within the QD are analyzed. The consequences of various EFG axial orientation characteristics are discussed. Finally, the possibility of suppressing the first-order quadrupolar shifts is demonstrated by simply tilting the sample with respect to the static magnetic field.

  2. Structure and composition of a watershed-scale sediment information network

    USGS Publications Warehouse

    Osterkamp, W.R.; Gray, J.R.; Laronne, J.B.; Martin, J.R.

    2007-01-01

    A 'Watershed-Scale Sediment Information Network' (WaSSIN), designed to complement UNESCO's International Sedimentation Initiative, was endorsed as an initial project by the World Association for Sedimentation and Erosion Research. WaSSIN is to address global fluvial-sediment information needs through a network approach based on consistent protocols for the collection, analysis, and storage of fluvial-sediment and ancillary information at smaller spatial scales than those of the International Sedimentation Initiative. As a second step of implementation, it is proposed herein that the WaSSIN have a general structure of two components, (1) monitoring and data acquisition and (2) research. Monitoring is to be conducted in small watersheds, each of which has an established database for discharge of water and suspended sediment and possibly for bed load, bed material, and bed topography. Ideally, documented protocols have been used for collecting, analyzing, storing, and sharing the derivative data. The research component is to continue the collection and interpretation of data, to compare those data among candidate watersheds, and to determine gradients of fluxes and processes among the selected watersheds. To define gradients and evaluate processes, the initial watersheds will have several common attributes. Watersheds of the first group will be: (1) six to ten in number, (2) less than 1000 km2 in area, (3) generally in mid-latitudes of continents, and (4) of semiarid climate. Potential candidate watersheds presently include the Weany Creek Basin, northeastern Australia, the Zhi Fanggou catchment, northern China, the Eshtemoa Watershed, southern Israel, the Metsemotlhaba River Basin, Botswana, the Aiuaba Experimental Basin, Brazil, and the Walnut Gulch Experimental Watershed, southwestern United States.

  3. Corrigendum to "The importance of suppressing spin diffusion effects in the accurate determination of the spatial structure of a flexible molecule by nuclear Overhauser effect spectroscopy" [J. Mol. Struct. 1106 (2016) 373-381

    NASA Astrophysics Data System (ADS)

    Khodov, I. A.; Efimov, S. V.; Kiselev, M. G.; Batista de Carvalho, L. A. E.; Klochkov, V. V.

    2016-06-01

    The original article to which this erratum refers was published in Journal of Molecular Structure, vol. 1106 (2016) [1]. In the original version of this article, Table 1 contained an error in column 10 (interatom distance averaging following the (r6)-algorithm, proton pairs H9-H5 and H7-H9). Analogous mistype was also present in Table 2 in Ref. [2] for distances H7-H9. Values present in Refs. [1,2] were far too small, but they were presented only for the sake of comparison of different averaging methods and did not influence the final conformer distribution. The Table 1 is reproduced below with the error corrected.

  4. Involving citizens in the ethics of biobank research: informing institutional policy through structured public deliberation.

    PubMed

    O'Doherty, Kieran C; Hawkins, Alice K; Burgess, Michael M

    2012-11-01

    This paper reports on the design, implementation, and results of a structured public deliberation on human tissue biobanking conducted in Vancouver, Canada, in 2009. This study builds on previous work on the use of deliberative democratic principles and methods to engage publics on the social and ethical implications of human tissue biobanking. In a significant refinement of methods, we focus on providing public input to institutional practice and governance of biobanks using a tailored workbook structure to guide participants' discussion. Our focus is on the local context and practices of a particular institution, the BC BioLibrary. However, elements of both the methodological innovations and the ethical guidance implied by our findings are generalisable for biobanking internationally. Recommendations from the deliberative forum include issues of informed consent, privacy protections, collection of biospecimens, governance of biobanks, and how to manage the process of introduction between biobanks and potential donors. Notable findings include public support for research use of anonymised un-consented tissue samples when these come from archived collections, but lack of support when they are collected prospectively. PMID:22867865

  5. Violations of information structure: An electrophysiological study of answers to wh-questions

    PubMed Central

    Cowles, H. Wind; Kluender, Robert; Kutas, Marta; Polinsky, Maria

    2014-01-01

    This study investigates brain responses to violations of information structure in wh-question-answer pairs, with particular emphasis on violations of focus assignment in it-clefts (It was the queen that silenced the banker). Two types of ERP responses in answers to wh-questions were found. First, all words in the focus-marking (cleft) position elicited a large positivity (P3b) characteristic of sentence-final constituents, as did the final words of these sentences, which suggests that focused elements may trigger integration effects like those seen at sentence end. Second, the focusing of an inappropriate referent elicited a smaller, N400-like effect. The results show that comprehenders actively use structural focus cues and discourse-level restrictions during online sentence processing. These results, based on visual stimuli, were different from the brain response to auditory focus violations indicated by pitch-accent (Hruska et al. 2000), but similar to brain responses to newly introduced discourse referents (Bornkessel et al. 2003). PMID:17517429

  6. Modification of chimeric (2S, 3S)-butanediol dehydrogenase based on structural information.

    PubMed

    Shimegi, Tomohito; Mochizuki, Kaito; Oyama, Takuji; Ohtsuki, Takashi; Kusunoki, Masami; Ui, Sadaharu

    2014-01-01

    A chimeric (2S, 3S)-butanediol dehydrogenase (cLBDH) was engineered to have the strict (S)-configuration specificity of the (2S, 3S)-BDH (BsLBDH) derived from Brevibacterium saccharolyticum as well as the enzymatic stability of the (2R, 3S)-BDH (KpMBDH) from Klebsiella pneumonia by swapping the domains of two native BDHs. However, while cLBDH possesses the stability, it lacks the specificity. In order to assist in the design a BDH having strict substrate specificity, an X-ray structural analysis of a cLBDH crystal was conducted at 1.58 Å. The results obtained show some readily apparent differences around the active sites of cLBDH and BsLBDH. Based on this structural information, a novel (2S, 3S)-BDH having a preferred specificity was developed by introducing a V254L mutation into cLBDH. The influence of this mutation on the stability of cLBDH was not evaluated. Nevertheless, the technique described herein is an effective method for the production of a tailor-made BDH. PMID:25612804

  7. Fast and accurate determination of sites along the FUT2 in vitro transcript that are accessible to antisense oligonucleotides by application of secondary structure predictions and RNase H in combination with MALDI-TOF mass spectrometry

    PubMed Central

    Gabler, Angelika; Krebs, Stefan; Seichter, Doris; Förster, Martin

    2003-01-01

    Alteration of gene expression by use of antisense oligonucleotides has considerable potential for therapeutic purposes and scientific studies. Although applied for almost 25 years, this technique is still associated with difficulties in finding antisense-effective regions along the target mRNA. This is mainly due to strong secondary structures preventing binding of antisense oligonucleotides and RNase H, playing a major role in antisense-mediated degradation of the mRNA. These difficulties make empirical testing of a large number of sequences complementary to various sites in the target mRNA a very lengthy and troublesome procedure. To overcome this problem, more recent strategies to find efficient antisense sites are based on secondary structure prediction and RNase H-dependent mechanisms. We were the first who directly combined these two strategies; antisense oligonucleotides complementary to predicted unpaired target mRNA regions were designed and hybridized to the corresponding RNAs. Incubation with RNase H led to cleavage of the RNA at the respective hybridization sites. Analysis of the RNA fragments by matrix-assisted laser desorption/ionization time-of-flight (MALDI-TOF) mass spectrometry, which has not been used in this context before, allowed exact determination of the cleavage site. Thus the technique described here is very promising when searching for effective antisense sites. PMID:12888531

  8. How information structure influences the processing of rhythmic irregularities: ERP evidence from German phrases.

    PubMed

    Henrich, Karen; Wiese, Richard; Domahs, Ulrike

    2015-08-01

    This study explores the influence of focus and givenness on the cognitive processing of rhythmic irregularities occurring in natural speech. Previous ERP studies showed that even subtle rhythmic deviations are detected by the brain if attention is directed towards the rhythmic structure. By using question-answer pairs, it was investigated whether subtle rhythmic irregularities in form of stress clashes (two adjacent stressed syllables) and stress lapses (two adjacent unstressed syllables) are still perceived when presented in post-focus position in an answer sentence and attention is directed away from them, towards the meaning of the element in narrow focus position by the preceding wh-question. Moreover, by visually presenting the lexical-semantic input of the deviating structure in the question, the influence of rhythmical and lexical properties in these two forms of rhythmic deviations are disentangled. While words in the present stress clash condition do not deviate from lexical stress, stress lapses contain deviations from metrical and lexical stress. The data reveal an early negativity effect for stress clashes but not for stress lapses, supporting the assumption that they are processed differently. The absence of a negative component for stress lapses indicates that the metrical deviation alone is not salient enough to be registered in non-focus position. Moreover, the lack of a late positive component suggests that subtle rhythmic deviations are less perceivable and hence more acceptable when presented in non-focus position. Thus, these results show that attentional shift induced by information structure influences the degree of the processing of rhythm. PMID:26119922

  9. Electron transfer dissociation provides higher-order structural information of native and partially unfolded protein complexes.

    PubMed

    Lermyte, Frederik; Sobott, Frank

    2015-08-01

    Top-down sequencing approaches are becoming ever more popular for protein characterization, due to the ability to distinguish and characterize different protein isoforms. Under non-denaturing conditions, electron transfer dissociation (ETD) can furthermore provide important information on the exposed surface of proteins or complexes, thereby contributing to the characterization of their higher-order structure. Here, we investigate this approach using top-down ETD of tetrameric hemoglobin, concanavalin A, and alcohol dehydrogenase combined with ion mobility (IM) on a commercially available quadrupole/ion mobility/time-of-flight instrument (Waters Synapt G2). By applying supplemental activation in the transfer cell (post-IM), we release ETD fragments and attain good sequence coverage in the exposed terminal regions of the protein. We investigate the correlation between observed sites of fragmentation with regions of solvent accessibility, as derived from the crystal structure. Ion acceleration prior to ETD is also used to cause collision-induced unfolding (CIU) of the complexes without monomer ejection, as evidenced by the IM profiles. These partially unfolded tetramers show efficient fragmentation in some regions which are not sequenced under more gentle MS conditions. We show that by increasing CIU in small increments and monitoring the changes in the fragmentation pattern, it is possible to follow the initial steps of gas-phase protein unfolding. Fragments from partially unfolded protein complexes are released immediately after electron transfer, prior to IM (they do not share the drift time of their precursor), and observed without the need for supplemental activation. This is further evidence that the higher-order structure in these protein regions has been disrupted. PMID:26081219

  10. Use of Prosody and Information Structure in High Functioning Adults with Autism in Relation to Language Ability

    PubMed Central

    DePape, Anne-Marie R.; Chen, Aoju; Hall, Geoffrey B. C.; Trainor, Laurel J.

    2012-01-01

    Abnormal prosody is a striking feature of the speech of those with Autism spectrum disorder (ASD), but previous reports suggest large variability among those with ASD. Here we show that part of this heterogeneity can be explained by level of language functioning. We recorded semi-spontaneous but controlled conversations in adults with and without ASD and measured features related to pitch and duration to determine (1) general use of prosodic features, (2) prosodic use in relation to marking information structure, specifically, the emphasis of new information in a sentence (focus) as opposed to information already given in the conversational context (topic), and (3) the relation between prosodic use and level of language functioning. We found that, compared to typical adults, those with ASD with high language functioning generally used a larger pitch range than controls but did not mark information structure, whereas those with moderate language functioning generally used a smaller pitch range than controls but marked information structure appropriately to a large extent. Both impaired general prosodic use and impaired marking of information structure would be expected to seriously impact social communication and thereby lead to increased difficulty in personal domains, such as making and keeping friendships, and in professional domains, such as competing for employment opportunities. PMID:22470358

  11. Accurate adjoint design sensitivities for nano metal optics.

    PubMed

    Hansen, Paul; Hesselink, Lambertus

    2015-09-01

    We present a method for obtaining accurate numerical design sensitivities for metal-optical nanostructures. Adjoint design sensitivity analysis, long used in fluid mechanics and mechanical engineering for both optimization and structural analysis, is beginning to be used for nano-optics design, but it fails for sharp-cornered metal structures because the numerical error in electromagnetic simulations of metal structures is highest at sharp corners. These locations feature strong field enhancement and contribute strongly to design sensitivities. By using high-accuracy FEM calculations and rounding sharp features to a finite radius of curvature we obtain highly-accurate design sensitivities for 3D metal devices. To provide a bridge to the existing literature on adjoint methods in other fields, we derive the sensitivity equations for Maxwell's equations in the PDE framework widely used in fluid mechanics. PMID:26368483

  12. Nonexposure accurate location K-anonymity algorithm in LBS.

    PubMed

    Jia, Jinying; Zhang, Fengli

    2014-01-01

    This paper tackles location privacy protection in current location-based services (LBS) where mobile users have to report their exact location information to an LBS provider in order to obtain their desired services. Location cloaking has been proposed and well studied to protect user privacy. It blurs the user's accurate coordinate and replaces it with a well-shaped cloaked region. However, to obtain such an anonymous spatial region (ASR), nearly all existent cloaking algorithms require knowing the accurate locations of all users. Therefore, location cloaking without exposing the user's accurate location to any party is urgently needed. In this paper, we present such two nonexposure accurate location cloaking algorithms. They are designed for K-anonymity, and cloaking is performed based on the identifications (IDs) of the grid areas which were reported by all the users, instead of directly on their accurate coordinates. Experimental results show that our algorithms are more secure than the existent cloaking algorithms, need not have all the users reporting their locations all the time, and can generate smaller ASR. PMID:24605060

  13. Nonexposure Accurate Location K-Anonymity Algorithm in LBS

    PubMed Central

    2014-01-01

    This paper tackles location privacy protection in current location-based services (LBS) where mobile users have to report their exact location information to an LBS provider in order to obtain their desired services. Location cloaking has been proposed and well studied to protect user privacy. It blurs the user's accurate coordinate and replaces it with a well-shaped cloaked region. However, to obtain such an anonymous spatial region (ASR), nearly all existent cloaking algorithms require knowing the accurate locations of all users. Therefore, location cloaking without exposing the user's accurate location to any party is urgently needed. In this paper, we present such two nonexposure accurate location cloaking algorithms. They are designed for K-anonymity, and cloaking is performed based on the identifications (IDs) of the grid areas which were reported by all the users, instead of directly on their accurate coordinates. Experimental results show that our algorithms are more secure than the existent cloaking algorithms, need not have all the users reporting their locations all the time, and can generate smaller ASR. PMID:24605060

  14. Differential equation based method for accurate approximations in optimization

    NASA Technical Reports Server (NTRS)

    Pritchard, Jocelyn I.; Adelman, Howard M.

    1990-01-01

    A method to efficiently and accurately approximate the effect of design changes on structural response is described. The key to this method is to interpret sensitivity equations as differential equations that may be solved explicitly for closed form approximations, hence, the method is denoted the Differential Equation Based (DEB) method. Approximations were developed for vibration frequencies, mode shapes and static displacements. The DEB approximation method was applied to a cantilever beam and results compared with the commonly-used linear Taylor series approximations and exact solutions. The test calculations involved perturbing the height, width, cross-sectional area, tip mass, and bending inertia of the beam. The DEB method proved to be very accurate, and in most cases, was more accurate than the linear Taylor series approximation. The method is applicable to simultaneous perturbation of several design variables. Also, the approximations may be used to calculate other system response quantities. For example, the approximations for displacements are used to approximate bending stresses.

  15. Keratin intermediate filament structure. Crosslinking studies yield quantitative information on molecular dimensions and mechanism of assembly.

    PubMed

    Steinert, P M; Marekov, L N; Fraser, R D; Parry, D A

    1993-03-20

    One of the major obstacles to solving the full three-dimensional structure of keratin intermediate filaments (KIF) is the determination of the exact mode(s) of alignment of nearest-neighbor molecules; this in turn requires precise information of the lengths of the non-alpha-helical linker segments within the coiled-coil alpha-helical heterodimer molecule. In this study, we have induced lysine-lysine and cysteine-cysteine crosslinks between keratin intermediate filament molecules in small assembly-competent oligomers, isolated them and then characterized the natures and locations of the crosslinks. Of more than 100 found, 21 quantitatively major crosslinks were used to obtain the relative axial alignments of rod domain segments by least-squares fitting methods. Three dominant modes of alignment were found. In each case the molecules are antiparallel with the first involving molecules in approximate register (stagger = -0.2 nm), the second involving molecules staggered so as to bring the 1B segments into approximate alignment (stagger = -16.1 nm), and the third involving molecules staggered so as to bring the 2B segments into approximate alignment (stagger = 28.2 nm). In addition, the data enable quantitative estimates to be made for the first time of the lengths of the non-coiled-coil segments (L1 = 2.5 nm, L12 = 1.6 nm, L2 = 0.8 nm), and the total length of the rod domain (46.0 nm). Alignment of molecules according to these parameters permits construction of a two-dimensional surface lattice which displays a 1.6 nm (10 or 11 residue) overlap between similarly directed molecules. Together, the data predict six important overlapping sequence regions that recur about 16 times per 46 nm of filament length. Interestingly, synthetic peptides corresponding to these sequences, singly or in combination, significantly interfere with keratin filament structural integrity. These results thus represent the most significant set of structural constraints for KIF yet available and

  16. The application of a priori structural information based regularization in image reconstruction in magnetic induction tomography

    NASA Astrophysics Data System (ADS)

    Dekdouk, B.; Ktistis, C.; Yin, W.; Armitage, D. W.; Peyton, A. J.

    2010-04-01

    Magnetic induction tomography (MIT) is a non-invasive contactless modality that could be capable of imaging the conductivity distribution of biological tissues. In this paper we consider the possibility of using absolute MIT voltage measurements for monitoring the progress of a peripheral hemorrhagic stroke in a human brain. The pathology is modelled as a local blood accumulation in the white matter. The solution of the MIT inverse problem is nonlinear and ill-posed and hence requires the use of a regularisation method. In this paper, we describe the construction and present the performance of a regularisation matrix based on a priori structural information of the head tissues obtained from a very recent MRI scan. The method takes the MRI scan as an initial state of the stroke and constructs a learning set containing the possible conductivity distributions of the current state of the stroke. This data is used to calculate an approximation of the covariance matrix and then a subspace is constructed using principal component analysis (PCA). It is shown by simulations the method is capable of producing a representative reconstruction of a stroke compared to smoothing Tikhonov regularization in a simplified model of the head.

  17. Finding models to detect Alzheimer's disease by fusing structural and neuropsychological information

    NASA Astrophysics Data System (ADS)

    Giraldo, Diana L.; García-Arteaga, Juan D.; Velasco, Nelson; Romero, Eduardo

    2015-12-01

    Alzheimer's disease (AD) is a neurodegenerative disease that affects higher brain functions. Initial diagnosis of AD is based on the patient's clinical history and a battery of neuropsychological tests. The accuracy of the diagnosis is highly dependent on the examiner's skills and on the evolution of a variable clinical frame. This work presents an automatic strategy that learns probabilistic brain models for different stages of the disease, reducing the complexity, parameter adjustment and computational costs. The proposed method starts by setting a probabilistic class description using the information stored in the neuropsychological test, followed by constructing the different structural class models using membership values from the learned probabilistic functions. These models are then used as a reference frame for the classification problem: a new case is assigned to a particular class simply by projecting to the different models. The validation was performed using a leave-one-out cross-validation, two classes were used: Normal Control (NC) subjects and patients diagnosed with mild AD. In this experiment it is possible to achieve a sensibility and specificity of 80% and 79% respectively.

  18. Parameter estimation of structural dynamic models using eigenvalue and eigenvector information

    SciTech Connect

    Allen, J.J.; Martinez, D.R.

    1990-11-01

    Structural system identification methods are analytical techniques for reconciling test data with analytical models. The response data frequently used to compare a finite element model and test data are the eigenvalues of the system. However, eigenvalues alone cannot assure an adequate model. Eigenvectors also provide valuable information for the process of updating finite element models. For large order, complex finite element models, ad-hoc procedures have often proven inadequate for model parameter updating. Therefore, parameter estimation techniques such as Bayes estimation or mathematical programming have been applied. Mathematical programming techniques can be use for parameter estimation allowing a very general definition of the objective function and constraints. This paper will present the application of mathematical programming techniques of parameter estimation to the updating of a finite element model of an electronic package. The following topics will be discussed in the paper. The mathematical programming formulation of the parameter estimation problem, which uses both eigenvalue and eigenvector response data. The software implementation of this technique. The application of this methodology to the estimation of parameters of an electronics package model.

  19. Correlation structure and variable selection in generalized estimating equations via composite likelihood information criteria.

    PubMed

    Nikoloulopoulos, Aristidis K

    2016-06-30

    The method of generalized estimating equations (GEE) is popular in the biostatistics literature for analyzing longitudinal binary and count data. It assumes a generalized linear model for the outcome variable, and a working correlation among repeated measurements. In this paper, we introduce a viable competitor: the weighted scores method for generalized linear model margins. We weight the univariate score equations using a working discretized multivariate normal model that is a proper multivariate model. Because the weighted scores method is a parametric method based on likelihood, we propose composite likelihood information criteria as an intermediate step for model selection. The same criteria can be used for both correlation structure and variable selection. Simulations studies and the application example show that our method outperforms other existing model selection methods in GEE. From the example, it can be seen that our methods not only improve on GEE in terms of interpretability and efficiency but also can change the inferential conclusions with respect to GEE. Copyright © 2016 John Wiley & Sons, Ltd. PMID:26822854

  20. An Alternative Organizational Structure to Address the Technology Requirements in Health Science Library Information in the '80's

    PubMed Central

    Winant, Richard M.

    1983-01-01

    Virginia Commonwealth University's University Library Services offers through its organizational structure an opportunity for librarians to work directly with media experts. University Library Services envisions the future librarian as an information manager, information specialist, and teacher. In joining together Technical Services, Public Services, Collection Management, Special Collections, Learning Resource Centers, Media Production Center, AV Services, TV Services, Engineering and Telecommunications, the librarian is in an environment which gives the opportunity for growth and support by media expertise.

  1. Mill profiler machines soft materials accurately

    NASA Technical Reports Server (NTRS)

    Rauschl, J. A.

    1966-01-01

    Mill profiler machines bevels, slots, and grooves in soft materials, such as styrofoam phenolic-filled cores, to any desired thickness. A single operator can accurately control cutting depths in contour or straight line work.

  2. Remote balance weighs accurately amid high radiation

    NASA Technical Reports Server (NTRS)

    Eggenberger, D. N.; Shuck, A. B.

    1969-01-01

    Commercial beam-type balance, modified and outfitted with electronic controls and digital readout, can be remotely controlled for use in high radiation environments. This allows accurate weighing of breeder-reactor fuel pieces when they are radioactively hot.

  3. A novel Multi-Agent Ada-Boost algorithm for predicting protein structural class with the information of protein secondary structure.

    PubMed

    Fan, Ming; Zheng, Bin; Li, Lihua

    2015-10-01

    Knowledge of the structural class of a given protein is important for understanding its folding patterns. Although a lot of efforts have been made, it still remains a challenging problem for prediction of protein structural class solely from protein sequences. The feature extraction and classification of proteins are the main problems in prediction. In this research, we extended our earlier work regarding these two aspects. In protein feature extraction, we proposed a scheme by calculating the word frequency and word position from sequences of amino acid, reduced amino acid, and secondary structure. For an accurate classification of the structural class of protein, we developed a novel Multi-Agent Ada-Boost (MA-Ada) method by integrating the features of Multi-Agent system into Ada-Boost algorithm. Extensive experiments were taken to test and compare the proposed method using four benchmark datasets in low homology. The results showed classification accuracies of 88.5%, 96.0%, 88.4%, and 85.5%, respectively, which are much better compared with the existing methods. The source code and dataset are available on request. PMID:26350693

  4. Understanding the Code: keeping accurate records.

    PubMed

    Griffith, Richard

    2015-10-01

    In his continuing series looking at the legal and professional implications of the Nursing and Midwifery Council's revised Code of Conduct, Richard Griffith discusses the elements of accurate record keeping under Standard 10 of the Code. This article considers the importance of accurate record keeping for the safety of patients and protection of district nurses. The legal implications of records are explained along with how district nurses should write records to ensure these legal requirements are met. PMID:26418404

  5. Organizational structure and operation of defense/aerospace information centers in the United States of America

    NASA Technical Reports Server (NTRS)

    Sauter, H. E.; Lushina, L. N.

    1983-01-01

    U.S. Government aerospace and defense information centers are addressed. DTIC and NASA are described in terms of their history, operational authority, information services provided, user community, sources of information collected, efforts under way to improve services, and external agreements regarding the exchange of documents and/or data bases. Contents show how DTIC and NASA provide aerospace/defense information services in support of U.S. research and development efforts. In a general introduction, the importance of scientific and technical information and the need for information centers to acquire, handle, and disseminate it are stressed.

  6. A database paradigm for the management of DICOM-RT structure sets using a geographic information system

    NASA Astrophysics Data System (ADS)

    Shao, Weber; Kupelian, Patrick A.; Wang, Jason; Low, Daniel A.; Ruan, Dan

    2014-03-01

    We devise a paradigm for representing the DICOM-RT structure sets in a database management system, in such way that secondary calculations of geometric information can be performed quickly from the existing contour definitions. The implementation of this paradigm is achieved using the PostgreSQL database system and the PostGIS extension, a geographic information system commonly used for encoding geographical map data. The proposed paradigm eliminates the overhead of retrieving large data records from the database, as well as the need to implement various numerical and data parsing routines, when additional information related to the geometry of the anatomy is desired.

  7. Leveraging Two Kinect Sensors for Accurate Full-Body Motion Capture

    PubMed Central

    Gao, Zhiquan; Yu, Yao; Zhou, Yu; Du, Sidan

    2015-01-01

    Accurate motion capture plays an important role in sports analysis, the medical field and virtual reality. Current methods for motion capture often suffer from occlusions, which limits the accuracy of their pose estimation. In this paper, we propose a complete system to measure the pose parameters of the human body accurately. Different from previous monocular depth camera systems, we leverage two Kinect sensors to acquire more information about human movements, which ensures that we can still get an accurate estimation even when significant occlusion occurs. Because human motion is temporally constant, we adopt a learning analysis to mine the temporal information across the posture variations. Using this information, we estimate human pose parameters accurately, regardless of rapid movement. Our experimental results show that our system can perform an accurate pose estimation of the human body with the constraint of information from the temporal domain. PMID:26402681

  8. Leveraging Two Kinect Sensors for Accurate Full-Body Motion Capture.

    PubMed

    Gao, Zhiquan; Yu, Yao; Zhou, Yu; Du, Sidan

    2015-01-01

    Accurate motion capture plays an important role in sports analysis, the medical field and virtual reality. Current methods for motion capture often suffer from occlusions, which limits the accuracy of their pose estimation. In this paper, we propose a complete system to measure the pose parameters of the human body accurately. Different from previous monocular depth camera systems, we leverage two Kinect sensors to acquire more information about human movements, which ensures that we can still get an accurate estimation even when significant occlusion occurs. Because human motion is temporally constant, we adopt a learning analysis to mine the temporal information across the posture variations. Using this information, we estimate human pose parameters accurately, regardless of rapid movement. Our experimental results show that our system can perform an accurate pose estimation of the human body with the constraint of information from the temporal domain. PMID:26402681

  9. The enzymatic nature of an anonymous protein sequence cannot reliably be inferred from superfamily level structural information alone.

    PubMed

    Roche, Daniel Barry; Brüls, Thomas

    2015-05-01

    As the largest fraction of any proteome does not carry out enzymatic functions, and in order to leverage 3D structural data for the annotation of increasingly higher volumes of sequence data, we wanted to assess the strength of the link between coarse grained structural data (i.e., homologous superfamily level) and the enzymatic versus non-enzymatic nature of protein sequences. To probe this relationship, we took advantage of 41 phylogenetically diverse (encompassing 11 distinct phyla) genomes recently sequenced within the GEBA initiative, for which we integrated structural information, as defined by CATH, with enzyme level information, as defined by Enzyme Commission (EC) numbers. This analysis revealed that only a very small fraction (about 1%) of domain sequences occurring in the analyzed genomes was found to be associated with homologous superfamilies strongly indicative of enzymatic function. Resorting to less stringent criteria to define enzyme versus non-enzyme biased structural classes or excluding highly prevalent folds from the analysis had only modest effect on this proportion. Thus, the low genomic coverage by structurally anchored protein domains strongly associated to catalytic activities indicates that, on its own, the power of coarse grained structural information to infer the general property of being an enzyme is rather limited. PMID:25559918

  10. Use of volunteers' information to support proactive inspection of hydraulic structures

    NASA Astrophysics Data System (ADS)

    Cortes Arevalo, Juliette; Sterlacchini, Simone; Bogaard, Thom; Frigerio, Simone; Junier, Sandra; Schenato, Luca; van den Giesen, Nick

    2016-04-01

    Proactive management is particularly important to deal with the increasing occurrence of hydro-meteorological hazards in mountain areas were threats are often caused by multiple and sudden onset hazards such as debris flows. Citizen volunteers can be involved in supporting technicians on inspecting the structures' functional status. Such collaborative effort between managing organizations and local volunteers becomes more important under limited resources. To consider volunteers' information in support of proactive inspection of hydraulic structures, we developed a methodology applicable in day-to-day risk management. At first, in collaboration with technicians-in-charge, a data collection approach was developed for first level or pre-screening visual inspections that can be performed by volunteers. Methods comprise of a data collection exercise, an inspection forms and a learning session based on existent procedures in the FVG region and neighbouring regions. To systematically evaluate the individual inspection reports, we designed a support method by means of a multi-criteria method with fuzzy terms. The method allows the technicians-in-charge to categorize the reports in one of three levels, each corresponding with a course of action. To facilitate the evaluation of inspection reports, we transformed the decision support method into a prototype Web-GIS application. The design process of the Web-GIS framework followed a user-centred approach. The conceptual design incorporates four modules for managing the inspection reports: 1) Registered users, 2) Inspection planning; 3) Available reports and 4) Evaluation of reports. The development of the prototype focused on the evaluation module and was implemented based on standard and interoperable open source tools. Finally, we organized a workshop with technicians in the study area to test the decision support method and get insights about the usefulness of the Web-GIS framework. Participants that took part of the

  11. SKILLS--Structuring Knowledge and Information for Learning and Living of Students in Australian Universities

    ERIC Educational Resources Information Center

    Chowdhury, Gobinda G.

    2009-01-01

    Universities in Australia, like their counterparts abroad, are making available several different kinds of electronic information services for their student communities. University students need different types of information for the frequently entwined purposes of learning and living, and such information may be available from a variety of…

  12. Estimating model and observation error covariance information for land data assimilation systems

    Technology Transfer Automated Retrieval System (TEKTRAN)

    In order to operate efficiently, data assimilation systems require accurate assumptions concerning the statistical magnitude and cross-correlation structure of error in model forecasts and assimilated observations. Such information is seldom available for the operational implementation of land data ...

  13. Local Debonding and Fiber Breakage in Composite Materials Modeled Accurately

    NASA Technical Reports Server (NTRS)

    Bednarcyk, Brett A.; Arnold, Steven M.

    2001-01-01

    A prerequisite for full utilization of composite materials in aerospace components is accurate design and life prediction tools that enable the assessment of component performance and reliability. Such tools assist both structural analysts, who design and optimize structures composed of composite materials, and materials scientists who design and optimize the composite materials themselves. NASA Glenn Research Center's Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC) software package (http://www.grc.nasa.gov/WWW/LPB/mac) addresses this need for composite design and life prediction tools by providing a widely applicable and accurate approach to modeling composite materials. Furthermore, MAC/GMC serves as a platform for incorporating new local models and capabilities that are under development at NASA, thus enabling these new capabilities to progress rapidly to a stage in which they can be employed by the code's end users.

  14. Exploring the Structure of Library and Information Science Web Space Based on Multivariate Analysis of Social Tags

    ERIC Educational Resources Information Center

    Joo, Soohyung; Kipp, Margaret E. I.

    2015-01-01

    Introduction: This study examines the structure of Web space in the field of library and information science using multivariate analysis of social tags from the Website, Delicious.com. A few studies have examined mathematical modelling of tags, mainly examining tagging in terms of tripartite graphs, pattern tracing and descriptive statistics. This…

  15. 10 CFR 50.69 - Risk-informed categorization and treatment of structures, systems and components for nuclear...

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 10 Energy 1 2010-01-01 2010-01-01 false Risk-informed categorization and treatment of structures, systems and components for nuclear power reactors. 50.69 Section 50.69 Energy NUCLEAR REGULATORY COMMISSION DOMESTIC LICENSING OF PRODUCTION AND UTILIZATION FACILITIES Issuance, Limitations, and Conditions of Licenses and Construction Permits §...

  16. High School Students' Informal Reasoning Regarding a Socio-scientific Issue, with Relation to Scientific Epistemological Beliefs and Cognitive Structures

    NASA Astrophysics Data System (ADS)

    Wu, Ying-Tien; Tsai, Chin-Chung

    2011-02-01

    This study investigated the relationship among 68 high school students' scientific epistemological beliefs (SEBs), cognitive structures regarding nuclear power usage, and their informal reasoning regarding this issue. Moreover, the ability of students' SEBs as well as their cognitive structures for predicting their informal reasoning regarding this issue was also examined. The participants' SEBs were assessed with a quantitative instrument; their cognitive structures were assessed through tape-recorded interviews and were further analyzed with the 'flow map method'; their reasoning regarding nuclear power usage was assessed with an open-ended questionnaire; and, then, their responses were analyzed both qualitatively and quantitatively. It was revealed that students' beliefs about the justification of scientific knowledge (an aspect of the beliefs on the nature of knowing science) were significantly correlated with their reasoning quality; the extent and the richness of students' cognitive structures as well as their usage of the information processing mode, 'comparing,' were positively correlated with their reasoning quality. A series of regression analyses further confirmed that students' use of the information processing mode, 'comparing,' was the most significant factor for predicting reasoning quality, while their beliefs regarding the justification of scientific knowledge was the other important predictor.

  17. Information Technology (IT) Strategic Alignment: A Correlational Study between the Impact of IT Governance Structures and IT Strategic Alignment

    ERIC Educational Resources Information Center

    Asante, Keith K.

    2010-01-01

    This dissertation explored the extent to which Information Technology (IT) strategic alignment are impacted by IT governance structures. The study discusses several strategic alignment and IT governance literature that presents a gap in the literature domain. Subsequent studies researched issues surrounding why organizations are not able to align…

  18. Insight into the informational-structure behavior of the Diels-Alder reaction of cyclopentadiene and maleic anhydride.

    PubMed

    Molina-Espíritu, Moyocoyani; Esquivel, Rodolfo O; Kohout, Miroslav; Angulo, Juan Carlos; Dobado, José A; Dehesa, Jesús S; LópezRosa, Sheila; Soriano-Correa, Catalina

    2014-08-01

    The course of the Diels-Alder reactions of cyclopentadiene and maleic anhydride were studied. Two reaction paths were modelled: endo- and exo-selective paths. All structures within the transient region were characterized and analyzed by means of geometrical descriptors, physicochemical parameters and information-theoretical measures in order to observe the linkage between chemical behavior and the carriage of information. We have shown that the information-theoretical characterization of the chemical course of the reaction is in complete agreement with its phenomenological behavior in passing from reactants to products. In addition, we were able to detect the main differences between the two reaction mechanisms. This type of informational analysis serves to provide tools to help understand the chemical reactivity of the two simplest Diels-Alder reactions, which permits the establishment of a connection between the quantum changes that molecular systems exert along reaction coordinates and standard physicochemical phenomenology. In the present study, we have shown that every reaction stage has a family of subsequent structures that are characterized not solely by their phenomenological behavior but also by informational properties of their electronic density distribution (localizability, order, uniformity). Moreover, we were able to describe the main differences between endo-adduct and exo-adduct pathways. With the advent of new experimental techniques, it is in principle possible to observe the structural changes in the transient regions of chemical reactions. Indeed, through this work we have provided the theoretical concepts needed to unveil the concurrent processes associated with chemical reactions. PMID:25086767

  19. Accurate Method for Determining Adhesion of Cantilever Beams

    SciTech Connect

    Michalske, T.A.; de Boer, M.P.

    1999-01-08

    Using surface micromachined samples, we demonstrate the accurate measurement of cantilever beam adhesion by using test structures which are adhered over long attachment lengths. We show that this configuration has a deep energy well, such that a fracture equilibrium is easily reached. When compared to the commonly used method of determining the shortest attached beam, the present method is much less sensitive to variations in surface topography or to details of capillary drying.

  20. Accurate method for determining adhesion of cantilever beams

    SciTech Connect

    de Boer, M.P.; Michalske, T.A.

    1999-07-01

    Using surface micromachined samples, we demonstrate the accurate measurement of cantilever beam adhesion by using test structures which are adhered over long attachment lengths. We show that this configuration has a deep energy well, such that a fracture equilibrium is easily reached. When compared to the commonly used method of determining the shortest attached beam, the present method is much less sensitive to variations in surface topography or to details of capillary drying. {copyright} {ital 1999 American Institute of Physics.}