Historical fire regime and forest variability on two eastern Great Basin fire-sheds (USA)

Treesearch

Stanley G. Kitchen

2012-01-01

Proper management of naturally forested landscapes requires knowledge of key disturbance processes and their effects on species composition and structure. Spatially-intensive fire and forest histories provide valuable information about how fire and vegetation may vary and interact on heterogeneous landscapes. I constructed 800-year fire and tree recruitment...

Experiences in extraction of contact parameters from process-evaluation test-structures

NASA Technical Reports Server (NTRS)

Lieneweg, Udo

1988-01-01

Six-terminal-contact test structures are introduced for characterizing ohmic contacts between a metal and a heavily doped semiconductor layer. Specifically, the six-terminal test structure supplies the additional information needed in order to calculate the transmission length and eventual corrections to the characteristic resistance per unit width due to finite contact length. The essential feature of this test structure is a square contact with four taps in the lower (semiconductor) layer. Every other one of these taps is used for current injection ('front'). From the voltage drop at the opposite tap and the side taps, the 'end' resistance and the 'side' resistances are calculated. The test structures are shown to give valuable information complementary to the common front resistance measurements. The interfacial resistivity is obtained directly after proper correction for flange effects.

The mind as a process.

PubMed

Bruhn, John G; Wolf, Stewart

2003-01-01

Essentially all behavior is regulated by the brain in response to information received from within the body or from the environment. The tangible structures of the brain serve as devices for processing thoughts and emotions as well as information. Stored among the interacting neural structures are memories of past experiences and responses to them. These intangibles participate in determining the decisions made and the actions performed by the brain's structures. There are valuable studies of the clinical and neurological effects of environmental stimuli, but we need to learn more about the processes that lead to these effects. More definitive correlations could be made between environmental stimuli and the neurological pathways they create by studying individual's real life experiences rather than laboratory simulations alone.

Evaluating the compatibility of American and Mexican national forest inventory data

Treesearch

Todd A. Schroeder; Sean P. Healey; Gretchen G. Moisen

2012-01-01

The international border region between the United States and Mexico represents a point of discontinuity in forest policy, land use management and resource utilization practices. These differences along with physical barriers which separate the two countries can interact to alter the structure and functioning of forest vegetation. One valuable source of information for...

The legacy and continuity of forest disturbance, succession, and species at the MOFEP sites

Treesearch

Richard Guyette; John M. Kabrick

2002-01-01

Information about the scale, frequency, and legacy of disturbance regimes and their relation to the distribution of forest species is sparse in Ozark ecosystems. Knowledge of these relationships is valuable for understanding present-day forest ecosystem species composition and structure and for predicting how Missouri's forests will respond to management. Here, we...

Modeling the Structure of Helical Assemblies with Experimental Constraints in Rosetta.

PubMed

André, Ingemar

2018-01-01

Determining high-resolution structures of proteins with helical symmetry can be challenging due to limitations in experimental data. In such instances, structure-based protein simulations driven by experimental data can provide a valuable approach for building models of helical assemblies. This chapter describes how the Rosetta macromolecular package can be used to model homomeric protein assemblies with helical symmetry in a range of modeling scenarios including energy refinement, symmetrical docking, comparative modeling, and de novo structure prediction. Data-guided structure modeling of helical assemblies with experimental information from electron density, X-ray fiber diffraction, solid-state NMR, and chemical cross-linking mass spectrometry is also described.

Why do consumers respond to eco-labels? The case of Korea.

PubMed

Hwang, Jung-Ah; Park, Youkyoung; Kim, Yeonbae

2016-01-01

Although eco-labels were introduced with the intention of encouraging eco-friendly purchasing behavior by consumers, they have had little effect on consumers' purchasing decisions, and therefore a significant gap exists between eco-label awareness and actual purchasing behavior. The aim of this study was to analyze consumer preference, in terms of public and private values, for two types of Korean eco-label that have been administered by the Korean government since 1992. Analyses were based on a structural equation model, employing the theory of reasoned action. Data were collected by survey. The results indicate that although general consumers are highly aware of the publicly valuable information that eco-labels provide, privately valuable information exerts far greater power over their purchasing intentions. Therefore, a supplementary policy that converts public value to private value could promote the purchase of eco-labeled products.

Genetic diversity and structure of an endangered desert shrub and the implications for conservation

Treesearch

Zhihao Su; Bryce A. Richardson; Li Zhuo; Xiaolong Jiang; Wenjun Li; Xiaoshan Kang

2017-01-01

Population genetic information can provide valuable insight for the conservation and management of threatened and endangered plant species. Tamarix taklamakanensis is an endangered shrub endemic to arid basins of northwestern China. This species serves to stabilize soils in this region, but has seen substantial loss in its abundance due to depletion of ground water....

Dynamical interpretation of conditional patterns

NASA Technical Reports Server (NTRS)

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

1988-01-01

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

Structural Studies of Fucosylated N-Glycans by Ion Mobility Mass Spectrometry and Collision-Induced Fragmentation of Negative Ions

NASA Astrophysics Data System (ADS)

Harvey, David J.; Struwe, Weston B.

2018-05-01

There is considerable potential for the use of ion mobility mass spectrometry in structural glycobiology due in large part to the gas-phase separation attributes not typically observed by orthogonal methods. Here, we evaluate the capability of traveling wave ion mobility combined with negative ion collision-induced dissociation to provide structural information on N-linked glycans containing multiple fucose residues forming the Lewisx and Lewisy epitopes. These epitopes are involved in processes such as cell-cell recognition and are important as cancer biomarkers. Specific information that could be obtained from the intact N-glycans by negative ion CID included the general topology of the glycan such as the presence or absence of a bisecting GlcNAc residue and the branching pattern of the triantennary glycans. Information on the location of the fucose residues was also readily obtainable from ions specific to each antenna. Some isobaric fragment ions produced prior to ion mobility could subsequently be separated and, in some cases, provided additional valuable structural information that was missing from the CID spectra alone.

Project X: competitive intelligence data mining and analysis

NASA Astrophysics Data System (ADS)

Gilmore, John F.; Pagels, Michael A.; Palk, Justin

2001-03-01

Competitive Intelligence (CI) is a systematic and ethical program for gathering and analyzing information about your competitors' activities and general business trends to further your own company's goals. CI allows companies to gather extensive information on their competitors and to analyze what the competition is doing in order to maintain or gain a competitive edge. In commercial business this potentially translates into millions of dollars in annual savings or losses. The Internet provides an overwhelming portal of information for CI analysis. The problem is how a company can automate the translation of voluminous information into valuable and actionable knowledge. This paper describes Project X, an agent-based data mining system specifically developed for extracting and analyzing competitive information from the Internet. Project X gathers CI information from a variety of sources including online newspapers, corporate websites, industry sector reporting sites, speech archiving sites, video news casts, stock news sites, weather sites, and rumor sites. It uses individual industry specific (e.g., pharmaceutical, financial, aerospace, etc.) commercial sector ontologies to form the knowledge filtering and discovery structures/content required to filter and identify valuable competitive knowledge. Project X is described in detail and an example competitive intelligence case is shown demonstrating the system's performance and utility for business intelligence.

Structure and function of a CE4 deacetylase isolated from a marine environment

PubMed Central

Tuveng, Tina Rise; Rothweiler, Ulli; Udatha, Gupta; Vaaje-Kolstad, Gustav; Smalås, Arne

2017-01-01

Chitin, a polymer of β(1–4)-linked N-acetylglucosamine found in e.g. arthropods, is a valuable resource that may be used to produce chitosan and chitooligosaccharides, two compounds with considerable industrial and biomedical potential. Deacetylating enzymes may be used to tailor the properties of chitin and its derived products. Here, we describe a novel CE4 enzyme originating from a marine Arthrobacter species (ArCE4A). Crystal structures of this novel deacetylase were determined, with and without bound chitobiose [(GlcNAc)2], and refined to 2.1 Å and 1.6 Å, respectively. In-depth biochemical characterization showed that ArCE4A has broad substrate specificity, with higher activity against longer oligosaccharides. Mass spectrometry-based sequencing of reaction products generated from a fully acetylated pentamer showed that internal sugars are more prone to deacetylation than the ends. These enzyme properties are discussed in the light of the structure of the enzyme-ligand complex, which adds valuable information to our still rather limited knowledge on enzyme-substrate interactions in the CE4 family. PMID:29107991

Unraveling the unknown areas of the human metabolome: the role of infrared ion spectroscopy.

PubMed

Martens, Jonathan; Berden, Giel; Bentlage, Herman; Coene, Karlien L M; Engelke, Udo F; Wishart, David; van Scherpenzeel, Monique; Kluijtmans, Leo A J; Wevers, Ron A; Oomens, Jos

2018-05-01

The identification of molecular biomarkers is critical for diagnosing and treating patients and for establishing a fundamental understanding of the pathophysiology and underlying biochemistry of inborn errors of metabolism. Currently, liquid chromatography/high-resolution mass spectrometry and nuclear magnetic resonance spectroscopy are the principle methods used for biomarker research and for structural elucidation of small molecules in patient body fluids. While both are powerful techniques, several limitations exist that often make the identification of unknown compounds challenging. Here, we describe how infrared ion spectroscopy has the potential to be a valuable orthogonal technique that provides highly-specific molecular structure information while maintaining ultra-high sensitivity. Here, we characterize and distinguish two well-known biomarkers of inborn errors of metabolism, glutaric acid for glutaric aciduria and ethylmalonic acid for short-chain acyl-CoA dehydrogenase deficiency, using infrared ion spectroscopy. In contrast to tandem mass spectra, in which ion fragments can hardly be predicted, we show that the prediction of an IR spectrum allows reference-free identification in the case that standard compounds are either commercially or synthetically unavailable. Finally, we illustrate how functional group information can be obtained from an IR spectrum for an unknown and how this is valuable information to, for example, narrow down a list of candidate structures resulting from a database query. Early diagnosis in inborn errors of metabolism is crucial for enabling treatment and depends on the identification of biomarkers specific for the disorder. Infrared ion spectroscopy has the potential to play a pivotal role in the identification of challenging biomarkers.

Independent Metrics for Protein Backbone and Side-Chain Flexibility: Time Scales and Effects of Ligand Binding.

PubMed

Fuchs, Julian E; Waldner, Birgit J; Huber, Roland G; von Grafenstein, Susanne; Kramer, Christian; Liedl, Klaus R

2015-03-10

Conformational dynamics are central for understanding biomolecular structure and function, since biological macromolecules are inherently flexible at room temperature and in solution. Computational methods are nowadays capable of providing valuable information on the conformational ensembles of biomolecules. However, analysis tools and intuitive metrics that capture dynamic information from in silico generated structural ensembles are limited. In standard work-flows, flexibility in a conformational ensemble is represented through residue-wise root-mean-square fluctuations or B-factors following a global alignment. Consequently, these approaches relying on global alignments discard valuable information on local dynamics. Results inherently depend on global flexibility, residue size, and connectivity. In this study we present a novel approach for capturing positional fluctuations based on multiple local alignments instead of one single global alignment. The method captures local dynamics within a structural ensemble independent of residue type by splitting individual local and global degrees of freedom of protein backbone and side-chains. Dependence on residue type and size in the side-chains is removed via normalization with the B-factors of the isolated residue. As a test case, we demonstrate its application to a molecular dynamics simulation of bovine pancreatic trypsin inhibitor (BPTI) on the millisecond time scale. This allows for illustrating different time scales of backbone and side-chain flexibility. Additionally, we demonstrate the effects of ligand binding on side-chain flexibility of three serine proteases. We expect our new methodology for quantifying local flexibility to be helpful in unraveling local changes in biomolecular dynamics.

Method for detecting damage in carbon-fibre reinforced plastic-steel structures based on eddy current pulsed thermography

NASA Astrophysics Data System (ADS)

Li, Xuan; Liu, Zhiping; Jiang, Xiaoli; Lodewijks, Gabrol

2018-01-01

Eddy current pulsed thermography (ECPT) is well established for non-destructive testing of electrical conductive materials, featuring the advantages of contactless, intuitive detecting and efficient heating. The concept of divergence characterization of the damage rate of carbon fibre-reinforced plastic (CFRP)-steel structures can be extended to ECPT thermal pattern characterization. It was found in this study that the use of ECPT technology on CFRP-steel structures generated a sizeable amount of valuable information for comprehensive material diagnostics. The relationship between divergence and transient thermal patterns can be identified and analysed by deploying mathematical models to analyse the information about fibre texture-like orientations, gaps and undulations in these multi-layered materials. The developed algorithm enabled the removal of information about fibre texture and the extraction of damage features. The model of the CFRP-glue-steel structures with damage was established using COMSOL Multiphysics® software, and quantitative non-destructive damage evaluation from the ECPT image areas was derived. The results of this proposed method illustrate that damaged areas are highly affected by available information about fibre texture. This proposed work can be applied for detection of impact induced damage and quantitative evaluation of CFRP structures.

The ATP-binding site of type II topoisomerases as a target for antibacterial drugs.

PubMed

Maxwell, Anthony; Lawson, David M

2003-01-01

DNA topoisomerases are essential enzymes in all cell types and have been found to be valuable drug targets both for antibacterial and anti-cancer chemotherapy. Type II topoisomerases possess a binding site for ATP, which can be exploited as a target for chemo-therapeutic agents. High-resolution structures of protein fragments containing this site complexed with antibiotics or an ATP analogue have provided vital information for the understanding of the action of existing drugs and for the potential development of novel anti-bacterial agents. In this article we have reviewed the structure and function of the ATPase domain of DNA gyrase (bacterial topoisomerase II), particularly highlighting novel information that has been revealed by structural studies. We discuss the efficacy and mode of action of existing drugs and consider the prospects for the development of novel agents.

Pragmatics in discourse performance: insights from aphasiology.

PubMed

Ulatowska, Hanna K; Olness, Gloria Streit

2007-05-01

This article examines the preservation of pragmatic abilities of individuals with aphasia, as manifested in the discourse they produce. The construct of coherence is used as a framework for understanding this pragmatic preservation. Discourse coherence is largely derived from the structure, selection, and highlighting of information expressed in a discourse. Personal narratives, as one type of discourse, represent an extended turn-in-conversation on a topic of personal relevance to the speaker, common in everyday life. As such, they provide a valuable source of information about a speaker's pragmatic ability. Examples of personal narratives told by individuals with aphasia are used to illustrate and discuss the means by which discourse coherence is achieved. These include a tightly structured temporal-causal event line, development of theme, and evaluation of information. Possible approaches to clinical assessment are considered, including use of global rating systems.

Functional Insights from Structural Genomics

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

Forouhar,F.; Kuzin, A.; Seetharaman, J.

2007-01-01

Structural genomics efforts have produced structural information, either directly or by modeling, for thousands of proteins over the past few years. While many of these proteins have known functions, a large percentage of them have not been characterized at the functional level. The structural information has provided valuable functional insights on some of these proteins, through careful structural analyses, serendipity, and structure-guided functional screening. Some of the success stories based on structures solved at the Northeast Structural Genomics Consortium (NESG) are reported here. These include a novel methyl salicylate esterase with important role in plant innate immunity, a novel RNAmore » methyltransferase (H. influenzae yggJ (HI0303)), a novel spermidine/spermine N-acetyltransferase (B. subtilis PaiA), a novel methyltransferase or AdoMet binding protein (A. fulgidus AF{_}0241), an ATP:cob(I)alamin adenosyltransferase (B. subtilis YvqK), a novel carboxysome pore (E. coli EutN), a proline racemase homolog with a disrupted active site (B. melitensis BME11586), an FMN-dependent enzyme (S. pneumoniae SP{_}1951), and a 12-stranded {beta}-barrel with a novel fold (V. parahaemolyticus VPA1032).« less

MT+, integrating magnetotellurics to determine earth structure, physical state, and processes

USGS Publications Warehouse

Bedrosian, P.A.

2007-01-01

As one of the few deep-earth imaging techniques, magnetotellurics provides information on both the structure and physical state of the crust and upper mantle. Magnetotellurics is sensitive to electrical conductivity, which varies within the earth by many orders of magnitude and is modified by a range of earth processes. As with all geophysical techniques, magnetotellurics has a non-unique inverse problem and has limitations in resolution and sensitivity. As such, an integrated approach, either via the joint interpretation of independent geophysical models, or through the simultaneous inversion of independent data sets is valuable, and at times essential to an accurate interpretation. Magnetotelluric data and models are increasingly integrated with geological, geophysical and geochemical information. This review considers recent studies that illustrate the ways in which such information is combined, from qualitative comparisons to statistical correlation studies to multi-property inversions. Also emphasized are the range of problems addressed by these integrated approaches, and their value in elucidating earth structure, physical state, and processes. ?? Springer Science+Business Media B.V. 2007.

Protein complex prediction in large ontology attributed protein-protein interaction networks.

PubMed

Zhang, Yijia; Lin, Hongfei; Yang, Zhihao; Wang, Jian; Li, Yanpeng; Xu, Bo

2013-01-01

Protein complexes are important for unraveling the secrets of cellular organization and function. Many computational approaches have been developed to predict protein complexes in protein-protein interaction (PPI) networks. However, most existing approaches focus mainly on the topological structure of PPI networks, and largely ignore the gene ontology (GO) annotation information. In this paper, we constructed ontology attributed PPI networks with PPI data and GO resource. After constructing ontology attributed networks, we proposed a novel approach called CSO (clustering based on network structure and ontology attribute similarity). Structural information and GO attribute information are complementary in ontology attributed networks. CSO can effectively take advantage of the correlation between frequent GO annotation sets and the dense subgraph for protein complex prediction. Our proposed CSO approach was applied to four different yeast PPI data sets and predicted many well-known protein complexes. The experimental results showed that CSO was valuable in predicting protein complexes and achieved state-of-the-art performance.

Modeling the Effects of Transbasin Nonlinear Internal Waves Through the South China Sea Basin

DTIC Science & Technology

2013-06-01

sound propagation through the SCS needs to be developed to help maintain tactical superiority. This model will provide valuable information for...METHODOLOGY A. ACOUSTIC MODEL 1. Ray Trace Theory Modeling of sound propagation through the ocean requires solving the governing spherical wave equation...arrival structure simulation code. The model permits the study of the physics and phenomenology of sound propagation though the SCS

Angular Distribution of Hyperfine Magnetic Field in Fe3O4 and Fe66Ni34 from Mössbauer Polarimetry

NASA Astrophysics Data System (ADS)

Szymański, K.; Satuła, D.; Dobrzyński, L.

2004-12-01

Experimental determination of some angular averages of hyperfine field is demonstrated. The averages relates to magnetic structure. Exemplary results of the measurements for Fe3O4 and Fe66Ni34 show that it is possible to obtain valuable information about the field magnitudes and orientations even when distributions of fields are present in the system under study.

Microsatellite markers from the 'South American fruit fly' Anastrepha fraterculus: a valuable tool for population genetic analysis and SIT applications

PubMed Central

2014-01-01

Background Anastrepha fraterculus Wiedemann is a horticultural pest which causes significant economic losses in the fruit-producing areas of the American continent and limits the access of products to international markets. The use of environmentally friendly control strategies against this pest is constrained due to the limited knowledge of its population structure. Results We developed microsatellite markers for A. fraterculus from four genomic libraries, which were enriched in CA, CAA, GA and CAT microsatellite motifs. Fifty microsatellite regions were evaluated and 14 loci were selected for population genetics studies. Genotypes of 122 individuals sampled from four A. fraterculus populations were analyzed. The level of polymorphism ranged from three to 13 alleles per locus and the mean expected heterozygosity ranged from 0.60 to 0.64. Comparison between allelic and genotypic frequencies showed significant differences among all pairs of populations. Conclusions This novel set of microsatellite markers provides valuable information for the description of genetic variability and population structure of wild populations and laboratory strains of A. fraterculus. This information will be used to identify and characterize candidate strains suitable to implement effective pest control strategies and might represent a first step towards having a more comprehensive knowledge about the genetics of this pest. PMID:25471285

Mapping of ligand-binding cavities in proteins.

PubMed

Andersson, C David; Chen, Brian Y; Linusson, Anna

2010-05-01

The complex interactions between proteins and small organic molecules (ligands) are intensively studied because they play key roles in biological processes and drug activities. Here, we present a novel approach to characterize and map the ligand-binding cavities of proteins without direct geometric comparison of structures, based on Principal Component Analysis of cavity properties (related mainly to size, polarity, and charge). This approach can provide valuable information on the similarities and dissimilarities, of binding cavities due to mutations, between-species differences and flexibility upon ligand-binding. The presented results show that information on ligand-binding cavity variations can complement information on protein similarity obtained from sequence comparisons. The predictive aspect of the method is exemplified by successful predictions of serine proteases that were not included in the model construction. The presented strategy to compare ligand-binding cavities of related and unrelated proteins has many potential applications within protein and medicinal chemistry, for example in the characterization and mapping of "orphan structures", selection of protein structures for docking studies in structure-based design, and identification of proteins for selectivity screens in drug design programs. 2009 Wiley-Liss, Inc.

Electron Capture Dissociation of Divalent Metal-adducted Sulfated N-Glycans Released from Bovine Thyroid Stimulating Hormone

NASA Astrophysics Data System (ADS)

Zhou, Wen; Håkansson, Kristina

2013-11-01

Sulfated N-glycans released from bovine thyroid stimulating hormone (bTSH) were ionized with the divalent metal cations Ca2+, Mg2+, and Co by electrospray ionization (ESI). These metal-adducted species were subjected to infrared multiphoton dissociation (IRMPD) and electron capture dissociation (ECD) and the corresponding fragmentation patterns were compared. IRMPD generated extensive glycosidic and cross-ring cleavages, but most product ions suffered from sulfonate loss. Internal fragments were also observed, which complicated the spectra. ECD provided complementary structural information compared with IRMPD, and all observed product ions retained the sulfonate group, allowing sulfonate localization. To our knowledge, this work represents the first application of ECD towards metal-adducted sulfated N-glycans released from a glycoprotein. Due to the ability of IRMPD and ECD to provide complementary structural information, the combination of the two strategies is a promising and valuable tool for glycan structural characterization. The influence of different metal ions was also examined. Calcium adducts appeared to be the most promising species because of high sensitivity and ability to provide extensive structural information.

Radiologic imaging of the renal parenchyma structure and function.

PubMed

Grenier, Nicolas; Merville, Pierre; Combe, Christian

2016-06-01

Radiologic imaging has the potential to identify several functional and/or structural biomarkers of acute and chronic kidney diseases that are useful diagnostics to guide patient management. A renal ultrasound examination can provide information regarding the gross anatomy and macrostructure of the renal parenchyma, and ultrasound imaging modalities based on Doppler or elastography techniques can provide haemodynamic and structural information, respectively. CT is also able to combine morphological and functional information, but the use of CT is limited due to the required exposure to X-ray irradiation and a risk of contrast-induced nephropathy following intravenous injection of a radio-contrast agent. MRI can be used to identify a wide range of anatomical and physiological parameters at the tissue and even cellular level, such as tissue perfusion, oxygenation, water diffusion, cellular phagocytic activity, tissue stiffness, and level of renal filtration. The ability of MRI to provide valuable information for most of these parameters within a renal context is still in development and requires more clinical experience, harmonization of technical procedures, and an evaluation of reliability and validity on a large scale.

Comprehensible Presentation of Topological Information

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

Weber, Gunther H.; Beketayev, Kenes; Bremer, Peer-Timo

2012-03-05

Topological information has proven very valuable in the analysis of scientific data. An important challenge that remains is presenting this highly abstract information in a way that it is comprehensible even if one does not have an in-depth background in topology. Furthermore, it is often desirable to combine the structural insight gained by topological analysis with complementary information, such as geometric information. We present an overview over methods that use metaphors to make topological information more accessible to non-expert users, and we demonstrate their applicability to a range of scientific data sets. With the increasingly complex output of exascale simulations,more » the importance of having effective means of providing a comprehensible, abstract overview over data will grow. The techniques that we present will serve as an important foundation for this purpose.« less

Automatic processing of spoken dialogue in the home hemodialysis domain.

PubMed

Lacson, Ronilda; Barzilay, Regina

2005-01-01

Spoken medical dialogue is a valuable source of information, and it forms a foundation for diagnosis, prevention and therapeutic management. However, understanding even a perfect transcript of spoken dialogue is challenging for humans because of the lack of structure and the verbosity of dialogues. This work presents a first step towards automatic analysis of spoken medical dialogue. The backbone of our approach is an abstraction of a dialogue into a sequence of semantic categories. This abstraction uncovers structure in informal, verbose conversation between a caregiver and a patient, thereby facilitating automatic processing of dialogue content. Our method induces this structure based on a range of linguistic and contextual features that are integrated in a supervised machine-learning framework. Our model has a classification accuracy of 73%, compared to 33% achieved by a majority baseline (p<0.01). This work demonstrates the feasibility of automatically processing spoken medical dialogue.

Predicate Argument Structure Frames for Modeling Information in Operative Notes

PubMed Central

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

2015-01-01

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

Cooperation, Coordination, and Trust in Virtual Teams: Insights from Virtual Games

NASA Astrophysics Data System (ADS)

Korsgaard, M. Audrey; Picot, Arnold; Wigand, Rolf T.; Welpe, Isabelle M.; Assmann, Jakob J.

This chapter considers fundamental concepts of effective virtual teams, illustrated by research on Travian, a massively multiplayer online strategy game wherein players seek to build empires. Team inputs are the resources that enable individuals to work interdependently toward a common goal, including individual and collective capabilities, shared knowledge structures, and leadership style. Team processes, notably coordination and cooperation, transform team inputs to desired collective outcomes. Because the members of virtual teams are geographically dispersed, relying on information and communication technology, three theories are especially relevant for understanding how they can function effectively: social presence theory, media richness theory, and media synchronicity theory. Research in settings like Travian can inform our understanding of structures, processes, and performance of virtual teams. Such research could provide valuable insight into the emergence and persistence of trust and cooperation, as well as the impact of different communication media for coordination and information management in virtual organizations.

MSX-3D: a tool to validate 3D protein models using mass spectrometry.

PubMed

Heymann, Michaël; Paramelle, David; Subra, Gilles; Forest, Eric; Martinez, Jean; Geourjon, Christophe; Deléage, Gilbert

2008-12-01

The technique of chemical cross-linking followed by mass spectrometry has proven to bring valuable information about the protein structure and interactions between proteic subunits. It is an effective and efficient way to experimentally investigate some aspects of a protein structure when NMR and X-ray crystallography data are lacking. We introduce MSX-3D, a tool specifically geared to validate protein models using mass spectrometry. In addition to classical peptides identifications, it allows an interactive 3D visualization of the distance constraints derived from a cross-linking experiment. Freely available at http://proteomics-pbil.ibcp.fr

Quantum chemical and experimental studies on the structure and vibrational spectra of an alkaloid-Corlumine

NASA Astrophysics Data System (ADS)

Mishra, Rashmi; Joshi, Bhawani Datt; Srivastava, Anubha; Tandon, Poonam; Jain, Sudha

2014-01-01

The study concentrates on an important natural product, phthalide isoquinoline alkaloid Corlumine (COR) [(6R)-6-[(1S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methylisoquinolin-1-yl] furo [3,4-e]-1,3-benzodioxol-8(6H)-one] well known to exhibit spasmolytic and GABA antagonist activity. It was fully characterized by a variety of experimental methods including vibrational spectroscopy (IR and Raman), thermal analysis (DSC), UV and SEM. For a better interpretation and analysis of the results quantum chemical calculations employing DFT were also performed. TD-DFT was employed to elucidate electronic properties for both gaseous and solvent environment using IEF-PCM model. Graphical representation of HOMO and LUMO would provide a valuable insight into the nature of reactivity and some of the structural and physical properties of the title molecule. The structure-activity relationship have been interpreted by mapping electrostatic potential surface (MEP), which is valuable information for the quality control of medicines and drug-receptor interactions. Stability of the molecule arising from hyper conjugative interactions, charge delocalisation has been analyzed using natural bond orbital (NBO) analysis. Computation of thermodynamical properties would help to have a deep insight into the molecule for further applications.

Discovering the intelligence in molecular biology.

PubMed

Uberbacher, E

1995-12-01

The Third International Conference on Intelligent Systems in Molecular Biology was truly an outstanding event. Computational methods in molecular biology have reached a new level of maturity and utility, resulting in many high-impact applications. The success of this meeting bodes well for the rapid and continuing development of computational methods, intelligent systems and information-based approaches for the biosciences. The basic technology, originally most often applied to 'feasibility' problems, is now dealing effectively with the most difficult real-world problems. Significant progress has been made in understanding protein-structure information, structural classification, and how functional information and the relevant features of active-site geometry can be gleaned from structures by automated computational approaches. The value and limits of homology-based methods, and the ability to classify proteins by structure in the absence of homology, have reached a new level of sophistication. New methods for covariation analysis in the folding of large structures such as RNAs have shown remarkably good results, indicating the long-term potential to understand very complicated molecules and multimolecular complexes using computational means. Novel methods, such as HMMs, context-free grammars and the uses of mutual information theory, have taken center stage as highly valuable tools in our quest to represent and characterize biological information. A focus on creative uses of intelligent systems technologies and the trend toward biological application will undoubtedly continue and grow at the 1996 ISMB meeting in St Louis.

A study of the Immune Epitope Database for some fungi species using network topological indices.

PubMed

Vázquez-Prieto, Severo; Paniagua, Esperanza; Solana, Hugo; Ubeira, Florencio M; González-Díaz, Humberto

2017-08-01

In the last years, the encryption of system structure information with different network topological indices has been a very active field of research. In the present study, we assembled for the first time a complex network using data obtained from the Immune Epitope Database for fungi species, and we then considered the general topology, the node degree distribution, and the local structure of this network. We also calculated eight node centrality measures for the observed network and compared it with three theoretical models. In view of the results obtained, we may expect that the present approach can become a valuable tool to explore the complexity of this database, as well as for the storage, manipulation, comparison, and retrieval of information contained therein.

Integration of Text- and Data-Mining Technologies for Use in Banking Applications

NASA Astrophysics Data System (ADS)

Maslankowski, Jacek

Unstructured data, most of it in the form of text files, typically accounts for 85% of an organization's knowledge stores, but it's not always easy to find, access, analyze or use (Robb 2004). That is why it is important to use solutions based on text and data mining. This solution is known as duo mining. This leads to improve management based on knowledge owned in organization. The results are interesting. Data mining provides to lead with structuralized data, usually powered from data warehouses. Text mining, sometimes called web mining, looks for patterns in unstructured data — memos, document and www. Integrating text-based information with structured data enriches predictive modeling capabilities and provides new stores of insightful and valuable information for driving business and research initiatives forward.

Strategies to curb structural changes of lithium/transition metal oxide cathode materials & the changes' effects on thermal & cycling stability

DOE PAGES

Yu, Xiqian; Hu, Enyuan; Bak, Seongmin; ...

2015-12-07

Structural transformation behaviors of several typical oxide cathode materials during a heating process are reviewed in detail to provide in-depth understanding of the key factors governing the thermal stability of these materials. Furthermore, we also discuss applying the information about heat induced structural evolution in the study of electrochemically induced structural changes. All these discussions are expected to provide valuable insights for designing oxide cathode materials with significantly improved structural stability for safe, long-life lithium ion batteries, as the safety of lithium-ion batteries is a critical issue. As a result, it is widely accepted that the thermal instability of themore » cathodes is one of the most critical factors in thermal runaway and related safety problems.« less

Probing Protein Structure by Amino Acid-Specific Covalent Labeling and Mass Spectrometry

PubMed Central

Mendoza, Vanessa Leah; Vachet, Richard W.

2009-01-01

For many years, amino acid-specific covalent labeling has been a valuable tool to study protein structure and protein interactions, especially for systems that are difficult to study by other means. These covalent labeling methods typically map protein structure and interactions by measuring the differential reactivity of amino acid side chains. The reactivity of amino acids in proteins generally depends on the accessibility of the side chain to the reagent, the inherent reactivity of the label and the reactivity of the amino acid side chain. Peptide mass mapping with ESI- or MALDI-MS and peptide sequencing with tandem MS are typically employed to identify modification sites to provide site-specific structural information. In this review, we describe the reagents that are most commonly used in these residue-specific modification reactions, details about the proper use of these covalent labeling reagents, and information about the specific biochemical problems that have been addressed with covalent labeling strategies. PMID:19016300

Highly damped quasinormal modes and the small scale structure of quantum corrected black hole exteriors

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

Babb, James; Kunstatter, Gabor; Daghigh, Ramin

2011-10-15

Quasinormal modes provide valuable information about the structure of spacetime outside a black hole. There is also a conjectured relationship between the highly damped quasinormal modes and the semiclassical spectrum of the horizon area/entropy. In this paper, we show that for spacetimes characterized by more than one scale, the 'infinitely damped' modes in principle probe the structure of spacetime outside the horizon at the shortest length scales. We demonstrate this with the calculation of the highly damped quasinormal modes of the nonsingular, single-horizon, quantum corrected black hole derived in [A. Peltola and G. Kunstatter, Phys. Rev. D 79, 061501 (2009);more » ].« less

Genetic evaluation of the breeding population of a valuable reforestation conifer Platycladus orientalis (Cupressaceae)

NASA Astrophysics Data System (ADS)

Jin, Yuqing; Ma, Yongpeng; Wang, Shun; Hu, Xian-Ge; Huang, Li-Sha; Li, Yue; Wang, Xiao-Ru; Mao, Jian-Feng

2016-10-01

Platycladus orientalis, a widespread conifer with long lifespan and significant adaptability. It is much used in reforestation in north China and commonly planted in central Asia. With the increasing demand for plantation forest in central to north China, breeding programs are progressively established for this species. Efficient use of breeding resources requires good understanding of the genetic value of the founder breeding materials. This study investigated the distribution of genetic variation in 192 elite trees collected for the breeding program for the central range of the species. We developed first set of 27 polymorphic EST-derived SSR loci for the species from transcriptome/genome data. After examination of amplification quality, 10 loci were used to evaluate the genetic variation in the breeding population. We found moderate genetic diversity (average He = 0.348) and low population differentiation (Fst = 0.011). Extensive admixture and no significant geographic population structure characterized this set of collections. Our analyses of the diversity and population structure are important steps toward a long-term sustainable deployment of the species and provide valuable genetic information for conservation and breeding applications.

A review of parameters and heuristics for guiding metabolic pathfinding.

PubMed

Kim, Sarah M; Peña, Matthew I; Moll, Mark; Bennett, George N; Kavraki, Lydia E

2017-09-15

Recent developments in metabolic engineering have led to the successful biosynthesis of valuable products, such as the precursor of the antimalarial compound, artemisinin, and opioid precursor, thebaine. Synthesizing these traditionally plant-derived compounds in genetically modified yeast cells introduces the possibility of significantly reducing the total time and resources required for their production, and in turn, allows these valuable compounds to become cheaper and more readily available. Most biosynthesis pathways used in metabolic engineering applications have been discovered manually, requiring a tedious search of existing literature and metabolic databases. However, the recent rapid development of available metabolic information has enabled the development of automated approaches for identifying novel pathways. Computer-assisted pathfinding has the potential to save biochemists time in the initial discovery steps of metabolic engineering. In this paper, we review the parameters and heuristics used to guide the search in recent pathfinding algorithms. These parameters and heuristics capture information on the metabolic network structure, compound structures, reaction features, and organism-specificity of pathways. No one metabolic pathfinding algorithm or search parameter stands out as the best to use broadly for solving the pathfinding problem, as each method and parameter has its own strengths and shortcomings. As assisted pathfinding approaches continue to become more sophisticated, the development of better methods for visualizing pathway results and integrating these results into existing metabolic engineering practices is also important for encouraging wider use of these pathfinding methods.

Mapping of Ligand-Binding Cavities in Proteins

PubMed Central

Andersson, C. David; Chen, Brian Y.; Linusson, Anna

2010-01-01

The complex interactions between proteins and small organic molecules (ligands) are intensively studied because they play key roles in biological processes and drug activities. Here, we present a novel approach to characterise and map the ligand-binding cavities of proteins without direct geometric comparison of structures, based on Principal Component Analysis of cavity properties (related mainly to size, polarity and charge). This approach can provide valuable information on the similarities, and dissimilarities, of binding cavities due to mutations, between-species differences and flexibility upon ligand-binding. The presented results show that information on ligand-binding cavity variations can complement information on protein similarity obtained from sequence comparisons. The predictive aspect of the method is exemplified by successful predictions of serine proteases that were not included in the model construction. The presented strategy to compare ligand-binding cavities of related and unrelated proteins has many potential applications within protein and medicinal chemistry, for example in the characterisation and mapping of “orphan structures”, selection of protein structures for docking studies in structure-based design and identification of proteins for selectivity screens in drug design programs. PMID:20034113

Big Data of the Cosmic Web

NASA Astrophysics Data System (ADS)

Kitaura, Francisco-Shu

2016-10-01

One of the main goals in cosmology is to understand how the Universe evolves, how it forms structures, why it expands, and what is the nature of dark matter and dark energy. Next decade large and expensive observational projects will bring information on the structure and the distribution of many millions of galaxies at different redshifts enabling us to make great progress in answering these questions. However, these data require a very special and complex set of analysis tools to extract the maximum valuable information. Statistical inference techniques are being developed, bridging the gaps between theory, simulations, and observations. In particular, we discuss the efforts to address the question: What is the underlying nonlinear matter distribution and dynamics at any cosmic time corresponding to a set of observed galaxies in redshift space? An accurate reconstruction of the initial conditions encodes the full phase-space information at any later cosmic time (given a particular structure formation model and a set of cosmological parameters). We present advances to solve this problem in a self-consistent way with Big Data techniques of the Cosmic Web.

Extracting the Textual and Temporal Structure of Supercomputing Logs

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

Jain, S; Singh, I; Chandra, A

2009-05-26

Supercomputers are prone to frequent faults that adversely affect their performance, reliability and functionality. System logs collected on these systems are a valuable resource of information about their operational status and health. However, their massive size, complexity, and lack of standard format makes it difficult to automatically extract information that can be used to improve system management. In this work we propose a novel method to succinctly represent the contents of supercomputing logs, by using textual clustering to automatically find the syntactic structures of log messages. This information is used to automatically classify messages into semantic groups via an onlinemore » clustering algorithm. Further, we describe a methodology for using the temporal proximity between groups of log messages to identify correlated events in the system. We apply our proposed methods to two large, publicly available supercomputing logs and show that our technique features nearly perfect accuracy for online log-classification and extracts meaningful structural and temporal message patterns that can be used to improve the accuracy of other log analysis techniques.« less

Literacy and Informational Interviews

ERIC Educational Resources Information Center

Decarie, Christina

2010-01-01

Informational interviews are valuable tools for improving writing, editing, and interviewing skills, and they are also extremely valuable in improving the soft skills that are valued by employers, such as confidence, adaptability, the ability to set and keep deadlines, the ability to manage risk, and so on. These soft skills, this article argues,…

Recent faulting in western Nevada revealed by multi-scale seismic reflection

USGS Publications Warehouse

Frary, Roxanna N.; Louie, John N.; Stephenson, William J.; Odum, Jackson K.; Kell, Annie; Eisses, Amy; Kent, Graham M.; Driscoll, Neal W.; Karlin, Robert; Baskin, Robert L.; Pullammanappallil, Satish; Liberty, Lee M.

2011-01-01

The main goal of this study is to compare different reflection methods used to image subsurface structure within different physical environments in western Nevada. With all the methods employed, the primary goal is fault imaging for structural information toward geothermal exploration and seismic hazard estimation. We use seismic CHIRP (a swept-frequency marine acquisition system), weight drop (an accelerated hammer source), and two different vibroseis systems to characterize fault structure. We focused our efforts in the Reno metropolitan area and the area within and surrounding Pyramid Lake in northern Nevada. These different methods have provided valuable constraints on the fault geometry and activity, as well as associated fluid movement. These are critical in evaluating the potential for large earthquakes in these areas, and geothermal exploration possibilities near these structures.

The Sla2p/HIP1/HIP1R family: similar structure, similar function in endocytosis?

PubMed

Gottfried, Irit; Ehrlich, Marcelo; Ashery, Uri

2010-02-01

HIP1 (huntingtin interacting protein 1) has two close relatives: HIP1R (HIP1-related) and yeast Sla2p. All three members of the family have a conserved domain structure, suggesting a common function. Over the past decade, a number of studies have characterized these proteins using a combination of biochemical, imaging, structural and genetic techniques. These studies provide valuable information on binding partners, structure and dynamics of HIP1/HIP1R/Sla2p. In general, all suggest a role in CME (clathrin-mediated endocytosis) for the three proteins, though some differences have emerged. In this mini-review we summarize the current views on the roles of these proteins, while emphasizing the unique attributes of each family member.

Current Advances on the Structure, Bioactivity, Synthesis, and Metabolic Regulation of Novel Ubiquinone Derivatives in the Edible and Medicinal Mushroom Antrodia cinnamomea.

PubMed

Zhang, Bo-Bo; Hu, Peng-Fei; Huang, Jing; Hu, Yong-Dan; Chen, Lei; Xu, Gan-Rong

2017-12-06

In recent years, Antrodia cinnamomea has attracted great attention around the world as an extremely precious edible and medicinal mushroom. Ubiquinone derivatives, which are characteristic metabolites of A. cinnamomea, have shown great bioactivities. Some of them have been regarded as promising therapeutic agents and approved into clinical trial by the U.S. Food and Drug Administration. Although some excellent reviews have been published covering different aspects of A. cinnamomea, this review brings, for the first time, complete information about the structure, bioactivity, chemical synthesis, biosynthesis, and metabolic regulation of ubiquinone derivatives in A. cinnamomea. It not only advances our knowledge on the bioactive metabolites, especially the ubiquinone derivatives, in A. cinnamomea but also provides valuable information for the investigation on other edible and medicinal mushrooms.

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

Helled, R., E-mail: rhelled@ucla.edu

Knowledge of Saturn's axial moment of inertia can provide valuable information on its internal structure. We suggest that Saturn's angular momentum may be determined by the Solstice Mission (Cassini XXM) by measuring Saturn's pole precession rate and the Lense-Thirring acceleration on the spacecraft, and therefore put constraints on Saturn's moment of inertia. It is shown that Saturn's moment of inertia can change up to {approx}2% due to different core properties. However, a determination of Saturn's rotation rate is required to constrain its axial moment of inertia. A change of about seven minutes in rotation period leads to a similar uncertaintymore » in the moment of inertia value as different core properties (mass, radius). A determination of Saturn's angular momentum and rotation period by the Solstice Mission could reveal important information on Saturn's internal structure, in particular, its core properties.« less

Observing Changing Ecological Diversity in the Anthropocene

NASA Technical Reports Server (NTRS)

Schimel, David S.; Asner, Gregory P.; Moorcroft, Paul

2012-01-01

As the world enters the Anthropocene, the planet's environment is changing rapidly, putting critical ecosystem services at risk. Understanding and forecasting how ecosystems will change over the coming decades requires understanding the sensitivity of species to environmental change. The extant distribution of species and functional groups contains valuable information about the performance of different species in different environments. However, with high rates of environmental change, information inherent in ranges of many species will disappear, since that information exists only under quasi-equilibrium conditions. The information content of distributional data obtained now is greater than data obtained in the future. New remote sensing technologies can map chemical and structural traits of plant canopies and allow inference of trait and in many cases, species ranges. Current satellite remote sensing data can only produce relatively simple classifications, but new techniques have dramatically higher biological information content.

Grain growth prediction based on data assimilation by implementing 4DVar on multi-phase-field model

NASA Astrophysics Data System (ADS)

Ito, Shin-ichi; Nagao, Hiromichi; Kasuya, Tadashi; Inoue, Junya

2017-12-01

We propose a method to predict grain growth based on data assimilation by using a four-dimensional variational method (4DVar). When implemented on a multi-phase-field model, the proposed method allows us to calculate the predicted grain structures and uncertainties in them that depend on the quality and quantity of the observational data. We confirm through numerical tests involving synthetic data that the proposed method correctly reproduces the true phase-field assumed in advance. Furthermore, it successfully quantifies uncertainties in the predicted grain structures, where such uncertainty quantifications provide valuable information to optimize the experimental design.

Oral History and American Advertising: How the "Pepsi Generation" Came Alive.

ERIC Educational Resources Information Center

Dreyfus, Carol; Connors, Thomas

1985-01-01

Described is a project in which the Archives Center of the National Museum of American History and the George Meany Memorial Archives analyzed a collection of advertising materials of the Pepsi-Cola USA company and conducted interviews to gather historically valuable information concerning the company. Valuable social history information was…

Whither or wither geomicrobiology in the era of 'community metagenomics'

USGS Publications Warehouse

Oremland, R.S.; Capone, D.G.; Stolz, J.F.; Fuhrman, J.

2005-01-01

Molecular techniques are valuable tools that can improve our understanding of the structure of microbial communities. They provide the ability to probe for life in all niches of the biosphere, perhaps even supplanting the need to cultivate microorganisms or to conduct ecophysiological investigations. However, an overemphasis and strict dependence on such large information-driven endeavours as environmental metagenomics could overwhelm the field, to the detriment of microbial ecology. We now call for more balanced, hypothesis-driven research efforts that couple metagenomics with classic approaches.

The visual-landscape analysis during the integration of high-rise buildings within the historic urban environment

NASA Astrophysics Data System (ADS)

Akristiniy, Vera A.; Dikova, Elena A.

2018-03-01

The article is devoted to one of the types of urban planning studies - the visual-landscape analysis during the integration of high-rise buildings within the historic urban environment for the purposes of providing pre-design and design studies in terms of preserving the historical urban environment and the implementation of the reconstructional resource of the area. In the article formed and systematized the stages and methods of conducting the visual-landscape analysis taking into account the influence of high-rise buildings on objects of cultural heritage and valuable historical buildings of the city. Practical application of the visual-landscape analysis provides an opportunity to assess the influence of hypothetical location of high-rise buildings on the perception of a historically developed environment and optimal building parameters. The contents of the main stages in the conduct of the visual - landscape analysis and their key aspects, concerning the construction of predicted zones of visibility of the significant historically valuable urban development objects and hypothetically planned of the high-rise buildings are revealed. The obtained data are oriented to the successive development of the planning and typological structure of the city territory and preservation of the compositional influence of valuable fragments of the historical environment in the structure of the urban landscape. On their basis, an information database is formed to determine the permissible urban development parameters of the high-rise buildings for the preservation of the compositional integrity of the urban area.

Comparative analyses of structural features and scaffold diversity for purchasable compound libraries.

PubMed

Shang, Jun; Sun, Huiyong; Liu, Hui; Chen, Fu; Tian, Sheng; Pan, Peichen; Li, Dan; Kong, Dexin; Hou, Tingjun

2017-04-21

Large purchasable screening libraries of small molecules afforded by commercial vendors are indispensable sources for virtual screening (VS). Selecting an optimal screening library for a specific VS campaign is quite important to improve the success rates and avoid wasting resources in later experimental phases. Analysis of the structural features and molecular diversity for different screening libraries can provide valuable information to the decision making process when selecting screening libraries for VS. In this study, the structural features and scaffold diversity of eleven purchasable screening libraries and Traditional Chinese Medicine Compound Database (TCMCD) were analyzed and compared. Their scaffold diversity represented by the Murcko frameworks and Level 1 scaffolds was characterized by the scaffold counts and cumulative scaffold frequency plots, and visualized by Tree Maps and SAR Maps. The analysis demonstrates that, based on the standardized subsets with similar molecular weight distributions, Chembridge, ChemicalBlock, Mucle, TCMCD and VitasM are more structurally diverse than the others. Compared with all purchasable screening libraries, TCMCD has the highest structural complexity indeed but more conservative molecular scaffolds. Moreover, we found that some representative scaffolds were important components of drug candidates against different drug targets, such as kinases and guanosine-binding protein coupled receptors, and therefore the molecules containing pharmacologically important scaffolds found in screening libraries might be potential inhibitors against the relevant targets. This study may provide valuable perspective on which purchasable compound libraries are better for you to screen. Graphical abstract Selecting diverse compound libraries with scaffold analyses.

Differential Targeting of Unpaired Bases within Duplex DNA by the Natural Compound Clerocidin: A Valuable Tool to Dissect DNA Secondary Structure

PubMed Central

Nadai, Matteo; Palù, Giorgio; Palumbo, Manlio; Richter, Sara N.

2012-01-01

Non-canonical DNA structures have been postulated to mediate protein-nucleic acid interactions and to function as intermediates in the generation of frame-shift mutations when errors in DNA replication occur, which result in a variety of diseases and cancers. Compounds capable of binding to non-canonical DNA conformations may thus have significant diagnostic and therapeutic potential. Clerocidin is a natural diterpenoid which has been shown to selectively react with single-stranded bases without targeting the double helix. Here we performed a comprehensive analysis on several non-canonical DNA secondary structures, namely mismatches, nicks, bulges, hairpins, with sequence variations in both the single-stranded region and the double-stranded flanking segment. By analysis of clerocidin reactivity, we were able to identify the exposed reactive residues which provided information on both the secondary structure and the accessibility of the non-paired sites. Mismatches longer than 1 base were necessary to be reached by clerocidin reactive groups, while 1-base nicks were promptly targeted by clerocidin; in hairpins, clerocidin reactivity increased with the length of the hairpin loop, while, interestingly, reactivity towards bulges reached a maximum in 3-base-long bulges and declined in longer bulges. Electrophoretic mobility shift analysis demonstrated that bulges longer than 3 bases (i.e. 5- and 7-bases) folded or stacked on the duplex region therefore being less accessible by the compound. Clerocidin thus represents a new valuable diagnostic tool to dissect DNA secondary structures. PMID:23285245

Differential targeting of unpaired bases within duplex DNA by the natural compound clerocidin: a valuable tool to dissect DNA secondary structure.

PubMed

Nadai, Matteo; Palù, Giorgio; Palumbo, Manlio; Richter, Sara N

2012-01-01

Non-canonical DNA structures have been postulated to mediate protein-nucleic acid interactions and to function as intermediates in the generation of frame-shift mutations when errors in DNA replication occur, which result in a variety of diseases and cancers. Compounds capable of binding to non-canonical DNA conformations may thus have significant diagnostic and therapeutic potential. Clerocidin is a natural diterpenoid which has been shown to selectively react with single-stranded bases without targeting the double helix. Here we performed a comprehensive analysis on several non-canonical DNA secondary structures, namely mismatches, nicks, bulges, hairpins, with sequence variations in both the single-stranded region and the double-stranded flanking segment. By analysis of clerocidin reactivity, we were able to identify the exposed reactive residues which provided information on both the secondary structure and the accessibility of the non-paired sites. Mismatches longer than 1 base were necessary to be reached by clerocidin reactive groups, while 1-base nicks were promptly targeted by clerocidin; in hairpins, clerocidin reactivity increased with the length of the hairpin loop, while, interestingly, reactivity towards bulges reached a maximum in 3-base-long bulges and declined in longer bulges. Electrophoretic mobility shift analysis demonstrated that bulges longer than 3 bases (i.e. 5- and 7-bases) folded or stacked on the duplex region therefore being less accessible by the compound. Clerocidin thus represents a new valuable diagnostic tool to dissect DNA secondary structures.

Self-Reported Pediatric Measures of Physical Activity, Sedentary Behavior and Strength Impact for PROMIS®: Conceptual Framework

PubMed Central

Tucker, Carole A.; Bevans, Katherine B.; Teneralli, Rachel E.; Smith, Ashley Wilder; Bowles, Heather R; Forrest, Christopher B.

2014-01-01

Purpose Children's physical activity (PA) levels are commonly assessed in pediatric clinical research, but rigorous self-report assessment tools for children are scarce, and computer adaptive test implementations are rare. Our objective was to improve pediatric self-report measures of activity using semi-structured interviews with experts and children for conceptualization of a child-informed framework. Methods Semi-structured interviews were conducted to conceptualize physical activity, sedentary behaviors, and strengthening activities. We performed systematic literature reviews to identify item-level concepts used to assess these 3 domains. Results We developed conceptual frameworks for each domain using words and phrases identified by children as relevant. Conclusions Semi-structured interview methods provide valuable information of children's perspectives and the ways children recall previous activities. Conceptualized domains of physical activity are based on the literature and expert views that also reflect children's experiences and understanding providing a basis for pediatric self-report instruments. PMID:25251789

Tertiary structural propensities reveal fundamental sequence/structure relationships.

PubMed

Zheng, Fan; Zhang, Jian; Grigoryan, Gevorg

2015-05-05

Extracting useful generalizations from the continually growing Protein Data Bank (PDB) is of central importance. We hypothesize that the PDB contains valuable quantitative information on the level of local tertiary structural motifs (TERMs). We show that by breaking a protein structure into its constituent TERMs, and querying the PDB to characterize the natural ensemble matching each, we can estimate the compatibility of the structure with a given amino acid sequence through a metric we term "structure score." Considering submissions from recent Critical Assessment of Structure Prediction (CASP) experiments, we found a strong correlation (R = 0.69) between structure score and model accuracy, with poorly predicted regions readily identifiable. This performance exceeds that of leading atomistic statistical energy functions. Furthermore, TERM-based analysis of two prototypical multi-state proteins rapidly produced structural insights fully consistent with prior extensive experimental studies. We thus find that TERM-based analysis should have considerable utility for protein structural biology. Copyright © 2015 Elsevier Ltd. All rights reserved.

Biasing and the search for primordial non-Gaussianity beyond the local type

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

Gleyzes, Jérôme; De Putter, Roland; Doré, Olivier

Primordial non-Gaussianity encodes valuable information about the physics of inflation, including the spectrum of particles and interactions. Significant improvements in our understanding of non-Gaussanity beyond Planck require information from large-scale structure. The most promising approach to utilize this information comes from the scale-dependent bias of halos. For local non-Gaussanity, the improvements available are well studied but the potential for non-Gaussianity beyond the local type, including equilateral and quasi-single field inflation, is much less well understood. In this paper, we forecast the capabilities of large-scale structure surveys to detect general non-Gaussianity through galaxy/halo power spectra. We study how non-Gaussanity can bemore » distinguished from a general biasing model and where the information is encoded. For quasi-single field inflation, significant improvements over Planck are possible in some regions of parameter space. We also show that the multi-tracer technique can significantly improve the sensitivity for all non-Gaussianity types, providing up to an order of magnitude improvement for equilateral non-Gaussianity over the single-tracer measurement.« less

Probing the pH sensitivity of R-phycoerythrin: investigations of active conformational and functional variation.

PubMed

Liu, Lu-Ning; Su, Hai-Nan; Yan, Shi-Gan; Shao, Si-Mi; Xie, Bin-Bin; Chen, Xiu-Lan; Zhang, Xi-Ying; Zhou, Bai-Cheng; Zhang, Yu-Zhong

2009-07-01

Crystal structures of phycobiliproteins have provided valuable information regarding the conformations and amino acid organizations of peptides and chromophores, and enable us to investigate their structural and functional relationships with respect to environmental variations. In this work, we explored the pH-induced conformational and functional dynamics of R-phycoerythrin (R-PE) by means of absorption, fluorescence and circular dichroism spectra, together with analysis of its crystal structure. R-PE presents stronger functional stability in the pH range of 3.5-10 compared to the structural stability. Beyond this range, pronounced functional and structural changes occur. Crystal structure analysis shows that the tertiary structure of R-PE is fixed by several key anchoring points of the protein. With this specific association, the fundamental structure of R-PE is stabilized to present physiological spectroscopic properties, while local variations in protein peptides are also allowed in response to environmental disturbances. The functional stability and relative structural sensitivity of R-PE allow environmental adaptation.

Defect study in ZnO related structures—A multi-spectroscopic approach

NASA Astrophysics Data System (ADS)

Ling, C. C.; Cheung, C. K.; Gu, Q. L.; Dai, X. M.; Xu, S. J.; Zhu, C. Y.; Luo, J. M.; Zhu, C. Y.; Tam, K. H.; Djurišić, A. B.; Beling, C. D.; Fung, S.; Lu, L. W.; Brauer, G.; Anwand, W.; Skorupa, W.; Ong, H. C.

2008-10-01

ZnO has attracted a great deal of attention in recent years because of its potential applications for fabricating optoelectronic devices. Using a multi-spectroscopic approach including positron annihilation spectroscopy (PAS), deep level transient spectroscopy (DLTS), photoluminescence (PL) and X-ray photoelectron spectroscopy (XPS), we have studied the two observed phenomena from ZnO related structures. They namely included the H 2O 2 pre-treatment induced ohmic to rectifying contact conversion on Au/ n-ZnO contact and the p-type doping by nitrogen ion implantation. The aim of the studies was to offering comprehensive views as to how the defects influenced the structures electrical and optical properties of the structures. It was also shown that PAS measurement using the monoenergetic positron beam could offer valuable information of vacancy type defects in the vertical ZnO nanorod array structure.

Recent faulting in western Nevada revealed by multi-scale seismic reflection

USGS Publications Warehouse

Frary, R.N.; Louie, J.N.; Stephenson, W.J.; Odum, J.K.; Kell, A.; Eisses, A.; Kent, G.M.; Driscoll, N.W.; Karlin, R.; Baskin, R.L.; Pullammanappallil, S.; Liberty, L.M.

2011-01-01

The main goal of this study is to compare different reflection methods used to image subsurface structure within different physical environments in western Nevada. With all the methods employed, the primary goal is fault imaging for structural information toward geothermal exploration and seismic hazard estimation. We use seismic CHIRP a swept-frequency marine acquisition system, weight drop an accelerated hammer source, and two different vibroseis systems to characterize fault structure. We focused our efforts in the Reno metropolitan area and the area within and surrounding Pyramid Lake in northern Nevada. These different methods have provided valuable constraints on the fault geometry and activity, as well as associated fluid movement. These are critical in evaluating the potential for large earthquakes in these areas, and geothermal exploration possibilities near these structures. ?? 2011 Society of Exploration Geophysicists.

Strategies to curb structural changes of lithium/transition metal oxide cathode materials & the changes’ effects on thermal & cycling stability

NASA Astrophysics Data System (ADS)

Xiqian, Yu; Enyuan, Hu; Seongmin, Bak; Yong-Ning, Zhou; Xiao-Qing, Yang

2016-01-01

Structural transformation behaviors of several typical oxide cathode materials during a heating process are reviewed in detail to provide in-depth understanding of the key factors governing the thermal stability of these materials. We also discuss applying the information about heat induced structural evolution in the study of electrochemically induced structural changes. All these discussions are expected to provide valuable insights for designing oxide cathode materials with significantly improved structural stability for safe, long-life lithium ion batteries, as the safety of lithium-ion batteries is a critical issue; it is widely accepted that the thermal instability of the cathodes is one of the most critical factors in thermal runaway and related safety problems. Project supported by the U.S. Department of Energy, the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies (Grant No. DE-SC0012704).

Measuring changes in chemistry, composition, and molecular structure within hair fibers by infrared and Raman spectroscopic imaging.

PubMed

Zhang, Guojin; Senak, Laurence; Moore, David J

2011-05-01

Spatially resolved infrared (IR) and Raman images are acquired from human hair cross sections or intact hair fibers. The full informational content of these spectra are spatially correlated to hair chemistry, anatomy, and structural organization through univariate and multivariate data analysis. Specific IR and Raman images from untreated human hair describing the spatial dependence of lipid and protein distribution, protein secondary structure, lipid chain conformational order, and distribution of disulfide cross-links in hair protein are presented in this study. Factor analysis of the image plane acquired with IR microscopy in hair sections, permits delineation of specific micro-regions within the hair. These data indicate that both IR and Raman imaging of molecular structural changes in a specific region of hair will prove to be valuable tools in the understanding of hair structure, physiology, and the effect of various stresses upon its integrity.

Ontology of fractures

NASA Astrophysics Data System (ADS)

Zhong, Jian; Aydina, Atilla; McGuinness, Deborah L.

2009-03-01

Fractures are fundamental structures in the Earth's crust and they can impact many societal and industrial activities including oil and gas exploration and production, aquifer management, CO 2 sequestration, waste isolation, the stabilization of engineering structures, and assessing natural hazards (earthquakes, volcanoes, and landslides). Therefore, an ontology which organizes the concepts of fractures could help facilitate a sound education within, and communication among, the highly diverse professional and academic community interested in the problems cited above. We developed a process-based ontology that makes explicit specifications about fractures, their properties, and the deformation mechanisms which lead to their formation and evolution. Our ontology emphasizes the relationships among concepts such as the factors that influence the mechanism(s) responsible for the formation and evolution of specific fracture types. Our ontology is a valuable resource with a potential to applications in a number of fields utilizing recent advances in Information Technology, specifically for digital data and information in computers, grids, and Web services.

Testing of the masonry arches of the Brooklyn Bridge approaches

NASA Astrophysics Data System (ADS)

Limaye, Hemant S.

1996-11-01

Diagnostic procedures play an important role in performing a condition survey of a structure. Specialized tests are used during a field survey to supplement visual observations. The tests provide valuable information regarding the internal condition of the structure and quality of the construction materials. The tests also help in determining the extent of damage, if any. Recently, a team of consulting engineers performed a study to determine the remaining capacity of the Brooklyn Bridge approaches for the Department of Transportation, City of New York. Using advanced diagnostic procedures such as impact-echo and flatjack testing, additional information was gathered to assist in the study. Impact-echo testing was helpful in identifying the condition of the brick soffits which were covered with pneumatically- applied concrete, and flatjack testing was useful in determining in-situ compressive strength and compression modulus of the brick masonry. The paper describes the work and the testing results.

Database systems for knowledge-based discovery.

PubMed

Jagarlapudi, Sarma A R P; Kishan, K V Radha

2009-01-01

Several database systems have been developed to provide valuable information from the bench chemist to biologist, medical practitioner to pharmaceutical scientist in a structured format. The advent of information technology and computational power enhanced the ability to access large volumes of data in the form of a database where one could do compilation, searching, archiving, analysis, and finally knowledge derivation. Although, data are of variable types the tools used for database creation, searching and retrieval are similar. GVK BIO has been developing databases from publicly available scientific literature in specific areas like medicinal chemistry, clinical research, and mechanism-based toxicity so that the structured databases containing vast data could be used in several areas of research. These databases were classified as reference centric or compound centric depending on the way the database systems were designed. Integration of these databases with knowledge derivation tools would enhance the value of these systems toward better drug design and discovery.

Analysis of Faint Glints from Stabilized GEO Satellites

NASA Astrophysics Data System (ADS)

Hall, D.; Kervin, P.

2013-09-01

Ground-based telescopes routinely acquire temporal brightness measurements of satellites in geo-stationary and geo-synchronous orbit that provide valuable characterization information. For instance, GEO satellites that are not stabilized tend to rotate, and produce brightnesses that vary in time with frequencies corresponding to rotation rates. Temporal brightness patterns can also be exploited to characterize stabilized GEO satellites. For example, many operational GEO satellites have solar panels that glint when they reflect sunlight towards an observer in a mirror-like fashion. These well-known solar panel glints can be remarkably bright, often exceeding several stellar magnitudes in amplitude. Measured brightnesses and times of these glints can be exploited to estimate the size, segmentation, and alignment of the solar array, valuable information about the satellite's power generation and consumption capabilities. However, satellites can produce other glints in addition to those originating from solar panels. These glints can be much fainter, with amplitudes as small as 0.2 magnitudes. Several observations of GEO satellites show several such glints occurring during the span of a single night. Furthermore, many of these recur from night to night when observed from a single ground-based site, but with subtle, incremental changes in both peak times and brightnesses. These fainter glints must originate from reflective elements mounted on the satellite's main bus, solar panel structure, or other peripheral structures that might be stationary or moving with respect to the main bus. Our analysis indicates that such glints can be exploited for GEO satellite characterization.

Polarization visualization of changes of anisotropic meat structure

NASA Astrophysics Data System (ADS)

Blokhina, Anastasia A.; Ryzhova, Victoria A.; Kleshchenok, Maksim A.; Lobanova, Anastasiya Y.

2017-06-01

The main aspect in developing methods for optical diagnostics and visualization of biological tissues using polarized radiation is the transformation analysis of the state of light polarization when it is scattered by the medium. The polarization characteristic spatial distributions of the detected scattered radiation, in particular the degree of depolarization, have a pronounced anisotropy. The presence of optical anisotropy can provide valuable additional information on the structural features of the biological object and its physiological status. Analysis of the polarization characteristics of the scattered radiation of biological tissues in some cases provides a qualitatively new results in the study of biological samples. These results can be used in medicine and food industry.

Proof of Concept of Impact Detection in Composites Using Fiber Bragg Grating Arrays

PubMed Central

Gomez, Javier; Jorge, Iagoba; Durana, Gaizka; Arrue, Jon; Zubia, Joseba; Aranguren, Gerardo; Montero, Ander; López, Ion

2013-01-01

Impact detection in aeronautical structures allows predicting their future reliability and performance. An impact can produce microscopic fissures that could evolve into fractures or even the total collapse of the structure, so it is important to know the location and severity of each impact. For this purpose, optical fibers with Bragg gratings are used to analyze each impact and the vibrations generated by them. In this paper it is proven that optical fibers with Bragg gratings can be used to detect impacts, and also that a high-frequency interrogator is necessary to collect valuable information about the impacts. The use of two interrogators constitutes the main novelty of this paper. PMID:24021969

Incentives for knowledge sharing: impact of organisational culture and information technology

NASA Astrophysics Data System (ADS)

Lyu, Hongbo; Zhang, Zuopeng Justin

2017-10-01

This research presents and examines an analytical model of knowledge management in which organisational culture dynamically improves with knowledge-sharing and learning activities within organisations. We investigate the effects of organisational incentives and the level of information technology on the motivation of knowledge sharing. We derive a linear incentive reward structure for knowledge sharing under both homogeneous and heterogeneous conditions. In addition, we show how the organisational culture and the optimum linear sharing reward change with several crucial factors, and summarise three sets of methods (strong IT support, congruent organisational culture, and effective employee assessment) to complement the best linear incentive. Our research provides valuable insights for practitioners in terms of implementing knowledge-management initiatives.

The wildland-urban interface raster dataset of Catalonia.

PubMed

Alcasena, Fermín J; Evers, Cody R; Vega-Garcia, Cristina

2018-04-01

We provide the wildland urban interface (WUI) map of the autonomous community of Catalonia (Northeastern Spain). The map encompasses an area of some 3.21 million ha and is presented as a 150-m resolution raster dataset. Individual housing location, structure density and vegetation cover data were used to spatially assess in detail the interface, intermix and dispersed rural WUI communities with a geographical information system. Most WUI areas concentrate in the coastal belt where suburban sprawl has occurred nearby or within unmanaged forests. This geospatial information data provides an approximation of residential housing potential for loss given a wildfire, and represents a valuable contribution to assist landscape and urban planning in the region.

Guidance of visual attention by semantic information in real-world scenes

PubMed Central

Wu, Chia-Chien; Wick, Farahnaz Ahmed; Pomplun, Marc

2014-01-01

Recent research on attentional guidance in real-world scenes has focused on object recognition within the context of a scene. This approach has been valuable for determining some factors that drive the allocation of visual attention and determine visual selection. This article provides a review of experimental work on how different components of context, especially semantic information, affect attentional deployment. We review work from the areas of object recognition, scene perception, and visual search, highlighting recent studies examining semantic structure in real-world scenes. A better understanding on how humans parse scene representations will not only improve current models of visual attention but also advance next-generation computer vision systems and human-computer interfaces. PMID:24567724

The electromagnetic multipole moments of the charged open-flavor {Z}_{\\bar{c}q} states

NASA Astrophysics Data System (ADS)

Azizi, K.; Özdem, U.

2018-05-01

The electromagnetic multipole moments of the open-flavor {Z}\\bar{cq} states are investigated by assuming a diquark–antidiquark picture for their internal structure and quantum numbers {J}{PC}={1}+- for their spin-parity. In particular, their magnetic and quadrupole moments are extracted in the framework of light-cone QCD sum rule by the help of the photon distribution amplitudes. The electromagnetic multipole moments of the open-flavor {Z}\\bar{cq} states are important dynamical observables, which encode valuable information on their underlying structure. The results obtained for the magnetic moments of different structures are considerably large and can be measured in future experiments. We obtain very small values for the quadrupole moments of {Z}\\bar{cq} states indicating a nonspherical charge distribution.

Metallic Properties of the Si(111) - 5 × 2 - Au Surface from Infrared Plasmon Polaritons and Ab Initio Theory.

PubMed

Hötzel, Fabian; Seino, Kaori; Huck, Christian; Skibbe, Olaf; Bechstedt, Friedhelm; Pucci, Annemarie

2015-06-10

The metal-atom chains on the Si(111) - 5 × 2 - Au surface represent an exceedingly interesting system for the understanding of one-dimensional electrical interconnects. While other metal-atom chain structures on silicon suffer from metal-to-insulator transitions, Si(111) - 5 × 2 - Au stays metallic at least down to 20 K as we have proven by the anisotropic absorption from localized plasmon polaritons in the infrared. A quantitative analysis of the infrared plasmonic signal done here for the first time yields valuable band structure information in agreement with the theoretically derived data. The experimental and theoretical results are consistently explained in the framework of the atomic geometry, electronic structure, and IR spectra of the recent Kwon-Kang model.

Integrating GPCR-specific information with full text articles

PubMed Central

2011-01-01

Background With the continued growth in the volume both of experimental G protein-coupled receptor (GPCR) data and of the related peer-reviewed literature, the ability of GPCR researchers to keep up-to-date is becoming increasingly curtailed. Results We present work that integrates the biological data and annotations in the GPCR information system (GPCRDB) with next-generation methods for intelligently exploring, visualising and interacting with the scientific articles used to disseminate them. This solution automatically retrieves relevant information from GPCRDB and displays it both within and as an adjunct to an article. Conclusions This approach allows researchers to extract more knowledge more swiftly from literature. Importantly, it allows reinterpretation of data in articles published before GPCR structure data became widely available, thereby rescuing these valuable data from long-dormant sources. PMID:21910883

A Foundation for Understanding Knowledge Sharing: Organizational Culture, Informal Workplace Learning, Performance Support, and Knowledge Management

ERIC Educational Resources Information Center

Caruso, Shirley J.

2017-01-01

This paper serves as an exploration into some of the ways in which organizations can promote, capture, share, and manage the valuable knowledge of their employees. The problem is that employees typically do not share valuable information, skills, or expertise with other employees or with the entire organization. The author uses research as well as…

Quantitative Analysis of Nucleic Acid Stability with Ligands Under High Pressure to Design Novel Drugs Targeting G-Quadruplexes.

PubMed

Takahashi, Shuntaro; Sugimoto, Naoki

2017-09-18

Nucleic acids (DNA and RNA) can form various non-canonical structures. Because some serious diseases are caused by the conformational change of G-quadruplex DNA structures, the development of ligands that bind and stabilize G-quadruplex DNA is of interest to the field of nucleic acid chemistry. Volumetric changes (ΔV) in the biomolecular reaction include the structural change of biomolecules and hydration behaviors, which provide information about the tertiary interaction between G-quadruplex DNA and ligands. Thus, it is valuable to investigate ΔV values to understand the mechanism of interaction between non-canonical structures and their ligands. This unit describes methods that can be used to quantitatively analyze the interaction between G-quadruplex DNA and ligands by using high-pressure UV melting. The combination of thermodynamic parameters (ΔG, ΔH, ΔS, and ΔV) is a powerful tool to elucidate the mechanism of ligand binding to G-quadruplex without real structural analysis by NMR and X-ray spectroscopy, and gives useful information to design novel drugs. © 2017 by John Wiley & Sons, Inc. Copyright © 2017 John Wiley & Sons, Inc.

Neutron Crystallography for the Study of Hydrogen Bonds in Macromolecules.

PubMed

Oksanen, Esko; Chen, Julian C-H; Fisher, Suzanne Zoë

2017-04-07

Abstract : The hydrogen bond (H bond) is one of the most important interactions that form the foundation of secondary and tertiary protein structure. Beyond holding protein structures together, H bonds are also intimately involved in solvent coordination, ligand binding, and enzyme catalysis. The H bond by definition involves the light atom, H, and it is very difficult to study directly, especially with X-ray crystallographic techniques, due to the poor scattering power of H atoms. Neutron protein crystallography provides a powerful, complementary tool that can give unambiguous information to structural biologists on solvent organization and coordination, the electrostatics of ligand binding, the protonation states of amino acid side chains and catalytic water species. The method is complementary to X-ray crystallography and the dynamic data obtainable with NMR spectroscopy. Also, as it gives explicit H atom positions, it can be very valuable to computational chemistry where exact knowledge of protonation and solvent orientation can make a large difference in modeling. This article gives general information about neutron crystallography and shows specific examples of how the method has contributed to structural biology, structure-based drug design; and the understanding of fundamental questions of reaction mechanisms.

Neutron crystallography for the study of hydrogen bonds in macromolecules

DOE PAGES

Oksanen, Esko; Chen, Julian C.; Fisher, Zoe

2017-04-07

The hydrogen bond (H bond) is one of the most important interactions that form the foundation of secondary and tertiary protein structure. Beyond holding protein structures together, H bonds are also intimately involved in solvent coordination, ligand binding, and enzyme catalysis. The H bond by definition involves the light atom, H, and it is very difficult to study directly, especially with X-ray crystallographic techniques, due to the poor scattering power of H atoms. Neutron protein crystallography provides a powerful, complementary tool that can give unambiguous information to structural biologists on solvent organization and coordination, the electrostatics of ligand binding, themore » protonation states of amino acid side chains and catalytic water species. The method is complementary to X-ray crystallography and the dynamic data obtainable with NMR spectroscopy. Also, as it gives explicit H atom positions, it can be very valuable to computational chemistry where exact knowledge of protonation and solvent orientation can make a large difference in modeling. Finally, this article gives general information about neutron crystallography and shows specific examples of how the method has contributed to structural biology, structure-based drug design; and the understanding of fundamental questions of reaction mechanisms.« less

Neutron crystallography for the study of hydrogen bonds in macromolecules

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

Oksanen, Esko; Chen, Julian C.; Fisher, Zoe

The hydrogen bond (H bond) is one of the most important interactions that form the foundation of secondary and tertiary protein structure. Beyond holding protein structures together, H bonds are also intimately involved in solvent coordination, ligand binding, and enzyme catalysis. The H bond by definition involves the light atom, H, and it is very difficult to study directly, especially with X-ray crystallographic techniques, due to the poor scattering power of H atoms. Neutron protein crystallography provides a powerful, complementary tool that can give unambiguous information to structural biologists on solvent organization and coordination, the electrostatics of ligand binding, themore » protonation states of amino acid side chains and catalytic water species. The method is complementary to X-ray crystallography and the dynamic data obtainable with NMR spectroscopy. Also, as it gives explicit H atom positions, it can be very valuable to computational chemistry where exact knowledge of protonation and solvent orientation can make a large difference in modeling. Finally, this article gives general information about neutron crystallography and shows specific examples of how the method has contributed to structural biology, structure-based drug design; and the understanding of fundamental questions of reaction mechanisms.« less

Characterizing the spatial structure of endangered species habitat using geostatistical analysis of IKONOS imagery

USGS Publications Warehouse

Wallace, C.S.A.; Marsh, S.E.

2005-01-01

Our study used geostatistics to extract measures that characterize the spatial structure of vegetated landscapes from satellite imagery for mapping endangered Sonoran pronghorn habitat. Fine spatial resolution IKONOS data provided information at the scale of individual trees or shrubs that permitted analysis of vegetation structure and pattern. We derived images of landscape structure by calculating local estimates of the nugget, sill, and range variogram parameters within 25 ?? 25-m image windows. These variogram parameters, which describe the spatial autocorrelation of the 1-m image pixels, are shown in previous studies to discriminate between different species-specific vegetation associations. We constructed two independent models of pronghorn landscape preference by coupling the derived measures with Sonoran pronghorn sighting data: a distribution-based model and a cluster-based model. The distribution-based model used the descriptive statistics for variogram measures at pronghorn sightings, whereas the cluster-based model used the distribution of pronghorn sightings within clusters of an unsupervised classification of derived images. Both models define similar landscapes, and validation results confirm they effectively predict the locations of an independent set of pronghorn sightings. Such information, although not a substitute for field-based knowledge of the landscape and associated ecological processes, can provide valuable reconnaissance information to guide natural resource management efforts. ?? 2005 Taylor & Francis Group Ltd.

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. © 2013 Wiley Periodicals, Inc.

Advantages of Structure-Based Drug Design Approaches in Neurological Disorders

PubMed Central

Aarthy, Murali; Panwar, Umesh; Selvaraj, Chandrabose; Singh, Sanjeev Kumar

2017-01-01

Objective: The purpose of the review is to portray the theoretical concept on neurological disorders from research data. Background: The freak changes in chemical response of nerve impulse causes neurological disorders. The research evidence of the effort done in the older history suggests that the biological drug targets and their effective feature with responsive drugs could be valuable in promoting the future development of health statistics structure for improved treatment for curing the nervous disorders. Methods: In this review, we summarized the most iterative theoretical concept of structure based drug design approaches in various neurological disorders to unfathomable understanding of reported information for future drug design and development. Results: On the premise of reported information we analyzed the model of theoretical drug designing process for understanding the mechanism and pathology of the neurological diseases which covers the development of potentially effective inhibitors against the biological drug targets. Finally, it also suggests the management and implementation of the current treatment in improving the human health system behaviors. Conclusion: With the survey of reported information we concluded the development strategies of diagnosis and treatment against neurological diseases which leads to supportive progress in the drug discovery. PMID:28042767

COMBINED DELAY AND GRAPH EMBEDDING OF EPILEPTIC DISCHARGES IN EEG REVEALS COMPLEX AND RECURRENT NONLINEAR DYNAMICS.

PubMed

Erem, B; Hyde, D E; Peters, J M; Duffy, F H; Brooks, D H; Warfield, S K

2015-04-01

The dynamical structure of the brain's electrical signals contains valuable information about its physiology. Here we combine techniques for nonlinear dynamical analysis and manifold identification to reveal complex and recurrent dynamics in interictal epileptiform discharges (IEDs). Our results suggest that recurrent IEDs exhibit some consistent dynamics, which may only last briefly, and so individual IED dynamics may need to be considered in order to understand their genesis. This could potentially serve to constrain the dynamics of the inverse source localization problem.

Forestry, geology and hydrological investigations from ERTS-1 imagery in two areas of Ecuador, South America

NASA Technical Reports Server (NTRS)

Moreno, N. V. (Principal Investigator)

1973-01-01

The author has identified the following significant results. In the Oriente area, well-drained forests containing commercially valuable hardwoods can be recognized confidently and delineated quickly on the ERTS imagery. In the tropical rainforest, ERTS can provide an abundance of inferential information about large scale geologic structures. ERTS imagery is better than normal aerial photography for recognizing linears. The imagery is particularly useful for updating maps of the distributary system of the Guagas River Basin and of any other river with a similarly rapid changing channel pattern.

Clearing the skies over modular polyketide synthases.

PubMed

Sherman, David H; Smith, Janet L

2006-09-19

Modular polyketide synthases (PKSs) are large multifunctional proteins that synthesize complex polyketide metabolites in microbial cells. A series of recent studies confirm the close protein structural relationship between catalytic domains in the type I mammalian fatty acid synthase (FAS) and the basic synthase unit of the modular PKS. They also establish a remarkable similarity in the overall organization of the type I FAS and the PKS module. This information provides important new conclusions about catalytic domain architecture, function, and molecular recognition that are essential for future efforts to engineer useful polyketide metabolites with valuable biological activities.

Time-resolved experiments in the frequency domain using synchrotron radiation (invited)

NASA Astrophysics Data System (ADS)

De Stasio, Gelsomina; Giusti, A. M.; Parasassi, T.; Ravagnan, G.; Sapora, O.

1992-01-01

PLASTIQUE is the only synchrotron radiation beam line in the world that performs time-resolved fluorescence experiments in frequency domain. These experiments are extremely valuable sources of information on the structure and the dynamics of molecules. This technique measures fluorescence lifetimes with picosecond resolution in the near UV spectral range. Such accurate measurements are rendered possible by taking phase and modulation data, and by the advantages of the cross-correlation technique. A successful experiment demonstrated the radiation damage induced by low doses of radiation on rabbit blood cell membranes.

The database management system: A topic and a tool

NASA Technical Reports Server (NTRS)

Plummer, O. R.

1984-01-01

Data structures and data base management systems are common tools employed to deal with the administrative information of a university. An understanding of these topics is needed by a much wider audience, ranging from those interested in computer aided design and manufacturing to those using microcomputers. These tools are becoming increasingly valuable to academic programs as they develop comprehensive computer support systems. The wide use of these tools relies upon the relational data model as a foundation. Experience with the use of the IPAD RIM5.0 program is described.

National survey of molecular bacterial diversity of New Zealand groundwater: relationships between biodiversity, groundwater chemistry and aquifer characteristics.

PubMed

Sirisena, Kosala A; Daughney, Christopher J; Moreau-Fournier, Magali; Ryan, Ken G; Chambers, Geoffrey K

2013-12-01

Groundwater is a vital component of rural and urban water supplies in New Zealand. Although extensive monitoring of chemical and physical properties is conducted due to the high demand for this valuable resource, current information on its bacterial content is limited. However, bacteria provide an immense contribution to drive the biogeochemical processes in the groundwater ecosystem as in any other ecosystem. Therefore, a proper understanding of bacterial diversity is crucial to assess the effectiveness of groundwater management policies. In this study, we investigated the bacterial community structure in NZ groundwater at a national scale using the terminal restriction fragment length polymorphism (T-RFLP) molecular profiling tool and determined the relationships between bacterial diversity and groundwater chemistry, geological parameters and human impact. Considerable bacterial diversity was present and the community structures were strongly related to groundwater chemistry, and in particular to redox potential and human impact, reflecting their potential influence on determination of bacterial diversity. Further, the mean residence time of groundwater also showed relationships with bacterial community structure. These novel findings pertaining to community composition and its relationships with environmental parameters will provide a strong foundation for qualitative exploration of the bacterial diversity in NZ groundwater in relation to sustainable management of this valuable resource. © 2013 Federation of European Microbiological Societies. Published by John Wiley & Sons Ltd. All rights reserved.

Using web technique in the managing regulatory requirements of medical equipment for the nursing department.

PubMed

Chien, Chia-Hung; Hwang, Bao-Hwa; Lin, Thuey-Ru; Wang, Cheng-Yi; Chong, Fok-Ching

2006-01-01

The centralized and information management are in common use technique of modern management. The management of the medical equipment emphasized in the purchase and the maintenance management in early days,and cost down now is import factor for medical equipment management because the health insurance system causes the hospital budget reduced, so in the cost down strategy is to reduce the amount of money and promoting the efficient of use . Another important subject in medical equipment management is patient safety, so how to ensuring the quality of medical equipment is also having to notice. In the paper, we will provide an architecture for assistant the nursing department to develop a information system on the centralized and information management of valuable medical equipment. Through the system operation we hope can promote the effect and the quality of the medical equipment usage. This system implement up to now has more than half a year, and could acquired some concrete result: the utilization rate promotes doubly, the rate of breaking downs, the borrowed time cuts 75%, the cost downs for equipment purchase and satisfaction increases for user. In this paper, in addition to explaining the above-mentioned result,also discusses the design principle and structure on the whole system. We hope the protocol could be used as for clinical unit to control their valuable equipments and match the authority expectation.

Modeling and numerical simulations of growth and morphologies of three dimensional aggregated silver films

NASA Astrophysics Data System (ADS)

Davis, L. J.; Boggess, M.; Kodpuak, E.; Deutsch, M.

2012-11-01

We report on a model for the deposition of three dimensional, aggregated nanocrystalline silver films, and an efficient numerical simulation method developed for visualizing such structures. We compare our results to a model system comprising chemically deposited silver films with morphologies ranging from dilute, uniform distributions of nanoparticles to highly porous aggregated networks. Disordered silver films grown in solution on silica substrates are characterized using digital image analysis of high resolution scanning electron micrographs. While the latter technique provides little volume information, plane-projected (two dimensional) island structure and surface coverage may be reliably determined. Three parameters governing film growth are evaluated using these data and used as inputs for the deposition model, greatly reducing computing requirements while still providing direct access to the complete (bulk) structure of the films throughout the growth process. We also show how valuable three dimensional characteristics of the deposited materials can be extracted using the simulated structures.

Mathematical support for surveying measurements in order to obtain the draft tube three-dimensional model

NASA Astrophysics Data System (ADS)

Gridan, Maria-Roberta; Herban, Sorin; Grecea, Oana

2017-07-01

Nowadays, the engineering companies and contractors are facing challenges never experienced before. They are being charged with - and being held liable for - the health of the structures they create and maintain. To surmount these challenges, engineers need to be able to measure structural movements up to millimetre level accuracy. Accurate and timely information on the status of a structure is highly valuable to engineers. It enables them to compare the real world behaviour of a structure against the design and theoretical models. When empowered by such data, engineers can effectively and cost efficiently measure and maintain the health of vital infrastructure. This paper presents the interpretation of the draft tube topographical measurements in order to obtain its 3D model. Based on the documents made available by the beneficiary and the data obtained in situ, the modernization conclusions were presented.

SCRIPDB: a portal for easy access to syntheses, chemicals and reactions in patents

PubMed Central

Heifets, Abraham; Jurisica, Igor

2012-01-01

The patent literature is a rich catalog of biologically relevant chemicals; many public and commercial molecular databases contain the structures disclosed in patent claims. However, patents are an equally rich source of metadata about bioactive molecules, including mechanism of action, disease class, homologous experimental series, structural alternatives, or the synthetic pathways used to produce molecules of interest. Unfortunately, this metadata is discarded when chemical structures are deposited separately in databases. SCRIPDB is a chemical structure database designed to make this metadata accessible. SCRIPDB provides the full original patent text, reactions and relationships described within any individual patent, in addition to the molecular files common to structural databases. We discuss how such information is valuable in medical text mining, chemical image analysis, reaction extraction and in silico pharmaceutical lead optimization. SCRIPDB may be searched by exact chemical structure, substructure or molecular similarity and the results may be restricted to patents describing synthetic routes. SCRIPDB is available at http://dcv.uhnres.utoronto.ca/SCRIPDB. PMID:22067445

Extraction, integration and analysis of alternative splicing and protein structure distributed information

PubMed Central

D'Antonio, Matteo; Masseroli, Marco

2009-01-01

Background Alternative splicing has been demonstrated to affect most of human genes; different isoforms from the same gene encode for proteins which differ for a limited number of residues, thus yielding similar structures. This suggests possible correlations between alternative splicing and protein structure. In order to support the investigation of such relationships, we have developed the Alternative Splicing and Protein Structure Scrutinizer (PASS), a Web application to automatically extract, integrate and analyze human alternative splicing and protein structure data sparsely available in the Alternative Splicing Database, Ensembl databank and Protein Data Bank. Primary data from these databases have been integrated and analyzed using the Protein Identifier Cross-Reference, BLAST, CLUSTALW and FeatureMap3D software tools. Results A database has been developed to store the considered primary data and the results from their analysis; a system of Perl scripts has been implemented to automatically create and update the database and analyze the integrated data; a Web interface has been implemented to make the analyses easily accessible; a database has been created to manage user accesses to the PASS Web application and store user's data and searches. Conclusion PASS automatically integrates data from the Alternative Splicing Database with protein structure data from the Protein Data Bank. Additionally, it comprehensively analyzes the integrated data with publicly available well-known bioinformatics tools in order to generate structural information of isoform pairs. Further analysis of such valuable information might reveal interesting relationships between alternative splicing and protein structure differences, which may be significantly associated with different functions. PMID:19828075

A review of visual memory capacity: Beyond individual items and towards structured representations

PubMed Central

Brady, Timothy F.; Konkle, Talia; Alvarez, George A.

2012-01-01

Traditional memory research has focused on identifying separate memory systems and exploring different stages of memory processing. This approach has been valuable for establishing a taxonomy of memory systems and characterizing their function, but has been less informative about the nature of stored memory representations. Recent research on visual memory has shifted towards a representation-based emphasis, focusing on the contents of memory, and attempting to determine the format and structure of remembered information. The main thesis of this review will be that one cannot fully understand memory systems or memory processes without also determining the nature of memory representations. Nowhere is this connection more obvious than in research that attempts to measure the capacity of visual memory. We will review research on the capacity of visual working memory and visual long-term memory, highlighting recent work that emphasizes the contents of memory. This focus impacts not only how we estimate the capacity of the system - going beyond quantifying how many items can be remembered, and moving towards structured representations - but how we model memory systems and memory processes. PMID:21617025

Deconstructing thermodynamic parameters of a coupled system from site-specific observables.

PubMed

Chowdhury, Sandipan; Chanda, Baron

2010-11-02

Cooperative interactions mediate information transfer between structural domains of a protein molecule and are major determinants of protein function and modulation. The prevalent theories to understand the thermodynamic origins of cooperativity have been developed to reproduce the complex behavior of a global thermodynamic observable such as ligand binding or enzyme activity. However, in most cases the measurement of a single global observable cannot uniquely define all the terms that fully describe the energetics of the system. Here we establish a theoretical groundwork for analyzing protein thermodynamics using site-specific information. Our treatment involves extracting a site-specific parameter (defined as χ value) associated with a structural unit. We demonstrate that, under limiting conditions, the χ value is related to the direct interaction terms associated with the structural unit under observation and its intrinsic activation energy. We also introduce a site-specific interaction energy term (χ(diff)) that is a function of the direct interaction energy of that site with every other site in the system. When combined with site-directed mutagenesis and other molecular level perturbations, analyses of χ values of site-specific observables may provide valuable insights into protein thermodynamics and structure.

Natural Language Processing in Radiology: A Systematic Review.

PubMed

Pons, Ewoud; Braun, Loes M M; Hunink, M G Myriam; Kors, Jan A

2016-05-01

Radiological reporting has generated large quantities of digital content within the electronic health record, which is potentially a valuable source of information for improving clinical care and supporting research. Although radiology reports are stored for communication and documentation of diagnostic imaging, harnessing their potential requires efficient and automated information extraction: they exist mainly as free-text clinical narrative, from which it is a major challenge to obtain structured data. Natural language processing (NLP) provides techniques that aid the conversion of text into a structured representation, and thus enables computers to derive meaning from human (ie, natural language) input. Used on radiology reports, NLP techniques enable automatic identification and extraction of information. By exploring the various purposes for their use, this review examines how radiology benefits from NLP. A systematic literature search identified 67 relevant publications describing NLP methods that support practical applications in radiology. This review takes a close look at the individual studies in terms of tasks (ie, the extracted information), the NLP methodology and tools used, and their application purpose and performance results. Additionally, limitations, future challenges, and requirements for advancing NLP in radiology will be discussed. (©) RSNA, 2016 Online supplemental material is available for this article.

Development and evaluation of the impulse transfer function technique

NASA Technical Reports Server (NTRS)

Mantus, M.

1972-01-01

The development of the test/analysis technique known as the impulse transfer function (ITF) method is discussed. This technique, when implemented with proper data processing systems, should become a valuable supplement to conventional dynamic testing and analysis procedures that will be used in the space shuttle development program. The method can relieve many of the problems associated with extensive and costly testing of the shuttle for transient loading conditions. In addition, the time history information derived from impulse testing has the potential for being used to determine modal data for the structure under investigation. The technique could be very useful in determining the time-varying modal characteristics of structures subjected to thermal transients, where conventional mode surveys are difficult to perform.

Genetic Variation in the ND1 Gene and D-loop in Protected and Commercially Exploited European Cisco (Coregonus albula L.) Populations.

PubMed

Kirczuk, Lucyna; Rymaszewska, Anna; Pilecka-Rapacz, Malgorzata; Domagala, Jozef

The European cisco (Coregonus albula L.) is a species with high environmental requirements. The deterioration of environmental conditions in recent decades has decreased its distribution. Currently the species is conserved by stocking, and the few existing natural populations are at risk of extinction. Therefore, contemporary studies involve not only reporting phenotypic parameters, but also determining the genetic structure of the population. This is an important aspect monitored in the C. albula population, which provides information valuable for proper fishing economy. This study included valuable populations from lakes located in Drawa National Park (DNP) and Wigry National Park (WNP), as well as lakes used for commercial fishing. In order to molecularly characterize the European cisco, the control region and NDl gene were sequenced from 48 individuals from 9 populations from lakes throughout northern Poland. Analysis revealed that populations from two park lakes (Marta, Ostrowieckie) are unique. This was also the case for some sequences originating from Lake Wigry. The mean value of genetic diversity was 0.2% within each region and 0.1-0.3% between the investigated regions. The obtained results demonstrated the necessity to strengthen and protect natural populations of the European cisco, which constitute a valuable element of the European ichthyofauna.

Parasites as valuable stock markers for fisheries in Australasia, East Asia and the Pacific Islands.

PubMed

Lester, R J G; Moore, B R

2015-01-01

Over 30 studies in Australasia, East Asia and the Pacific Islands region have collected and analysed parasite data to determine the ranges of individual fish, many leading to conclusions about stock delineation. Parasites used as biological tags have included both those known to have long residence times in the fish and those thought to be relatively transient. In many cases the parasitological conclusions have been supported by other methods especially analysis of the chemical constituents of otoliths, and to a lesser extent, genetic data. In analysing parasite data, authors have applied multiple different statistical methodologies, including summary statistics, and univariate and multivariate approaches. Recently, a growing number of researchers have found non-parametric methods, such as analysis of similarities and cluster analysis, to be valuable. Future studies into the residence times, life cycles and geographical distributions of parasites together with more robust analytical methods will yield much important information to clarify stock structures in the area.

Field trial of the enhanced data authentication system (EDAS)

DOE PAGES

Thomas, Maikael A.; Hymel, Ross W.; Baldwin, George; ...

2016-11-01

The Enhanced Data Authentication System (EDAS) is means to securely branch information from an existing measurement system or data stream to a secondary observer. In an international nuclear safeguards context, the EDAS connects to operator instrumentation, and provides a cryptographically secure copy of the information for a safeguards inspectorate. However, this novel capability could be a valuable complement to inspector-owned safeguards instrumentation, offering context that is valuable for anomaly resolution and contingency.

Selectively Distracted: Divided Attention and Memory for Important Information.

PubMed

Middlebrooks, Catherine D; Kerr, Tyson; Castel, Alan D

2017-08-01

Distractions and multitasking are generally detrimental to learning and memory. Nevertheless, people often study while listening to music, sitting in noisy coffee shops, or intermittently checking their e-mail. The current experiments examined how distractions and divided attention influence one's ability to selectively remember valuable information. Participants studied lists of words that ranged in value from 1 to 10 points while completing a digit-detection task, while listening to music, or without distractions. Though participants recalled fewer words following digit detection than in the other conditions, there were no significant differences between conditions in terms of selectively remembering the most valuable words. Similar results were obtained across a variety of divided-attention tasks that stressed attention and working memory to different degrees, which suggests that people may compensate for divided-attention costs by selectively attending to the most valuable items and that factors that worsen memory do not necessarily impair the ability to selectively remember important information.

Waterfowl productivity and use of nesting structures in the prairie pothole region

USGS Publications Warehouse

Johnson, Rex R.; Higgins, Kenneth F.; Ball, I.J.; Kohn, Stan C.

1994-01-01

Over-water duck nests are usually more successful than upland nests. We evaluated mallard (Anas platyrhynchos) and giant Canada goose (Branta canadensis maxima) use of nest baskets, straw and hay bales, and earth-filled culverts and determined nesting success rates by structure type during 1987-1989. Mallards used bales and culverts more than baskets, whereas Canada geese used baskets more than bales or culverts. Nesting success was greatest for baskets and culverts (>80%) and lowest for bales (58.3%). Logistics aside, culverts appear to be the most valuable nesting structures for mallards, and baskets are the most valuable structures for Canada geese.

Molecular Diversity and Population Structure of a Worldwide Collection of Cultivated Tetraploid Alfalfa (Medicago sativa subsp. sativa L.) Germplasm as Revealed by Microsatellite Markers.

PubMed

Qiang, Haiping; Chen, Zhihong; Zhang, Zhengli; Wang, Xuemin; Gao, Hongwen; Wang, Zan

2015-01-01

Information on genetic diversity and population structure of a tetraploid alfalfa collection might be valuable in effective use of the genetic resources. A set of 336 worldwide genotypes of tetraploid alfalfa (Medicago sativa subsp. sativa L.) was genotyped using 85 genome-wide distributed SSR markers to reveal the genetic diversity and population structure in the alfalfa. Genetic diversity analysis identified a total of 1056 alleles across 85 marker loci. The average expected heterozygosity and polymorphism information content values were 0.677 and 0.638, respectively, showing high levels of genetic diversity in the cultivated tetraploid alfalfa germplasm. Comparison of genetic characteristics across chromosomes indicated regions of chromosomes 2 and 3 had the highest genetic diversity. A higher genetic diversity was detected in alfalfa landraces than that of wild materials and cultivars. Two populations were identified by the model-based population structure, principal coordinate and neighbor-joining analyses, corresponding to China and other parts of the world. However, lack of strictly correlation between clustering and geographic origins suggested extensive germplasm exchanges of alfalfa germplasm across diverse geographic regions. The quantitative analysis of the genetic diversity and population structure in this study could be useful for genetic and genomic analysis and utilization of the genetic variation in alfalfa breeding.

HISTORICAL ANALYSIS, A VALUABLE TOOL IN COMMUNITY-BASED ENVIRONMENTAL PROTECTION

EPA Science Inventory

A historical analysis of the ecological consequences of development can be a valuable tool in community-based environmental protection. These studies can engage the public in environmental issues and lead to informed decision making. Historical studies provide an understanding of...

A DMPA Langmuir monolayer study: from gas to solid phase. An atomistic description by molecular dynamics Simulation.

PubMed

Giner-Casares, J J; Camacho, L; Martín-Romero, M T; Cascales, J J López

2008-03-04

In this work, a DMPA Langmuir monolayer at the air/water interface was studied by molecular dynamics simulations. Thus, an atomistic picture of a Langmuir monolayer was drawn from its expanded gas phase to its final solid condensed one. In this sense, some properties of monolayers that were traditionally poorly or even not reproduced in computer simulations, such as lipid domain formation or pressure-area per lipid isotherm, were properly reproduced in this work. Thus, the physical laws that control the lipid domain formation in the gas phase and the structure of lipid monolayers from the gas to solid condensed phase were studied. Thanks to the atomistic information provided by the molecular dynamics simulations, we were able to add valuable information to the experimental description of these processes and to access experimental data related to the lipid monolayers in their expanded phase, which is difficult or inaccessible to study by experimental techniques. In this sense, properties such as lipids head hydration and lipid structure were studied.

Thermodynamic database for proteins: features and applications.

PubMed

Gromiha, M Michael; Sarai, Akinori

2010-01-01

We have developed a thermodynamic database for proteins and mutants, ProTherm, which is a collection of a large number of thermodynamic data on protein stability along with the sequence and structure information, experimental methods and conditions, and literature information. This is a valuable resource for understanding/predicting the stability of proteins, and it can be accessible at http://www.gibk26.bse.kyutech.ac.jp/jouhou/Protherm/protherm.html . ProTherm has several features including various search, display, and sorting options and visualization tools. We have analyzed the data in ProTherm to examine the relationship among thermodynamics, structure, and function of proteins. We describe the progress on the development of methods for understanding/predicting protein stability, such as (i) relationship between the stability of protein mutants and amino acid properties, (ii) average assignment method, (iii) empirical energy functions, (iv) torsion, distance, and contact potentials, and (v) machine learning techniques. The list of online resources for predicting protein stability has also been provided.

Dataset for reporting of thymic epithelial tumours: recommendations from the International Collaboration on Cancer Reporting (ICCR).

PubMed

Nicholson, Andrew G; Detterbeck, Frank; Marx, Alexander; Roden, Anja C; Marchevsky, Alberto M; Mukai, Kiyoshi; Chen, Gang; Marino, Mirella; den Bakker, Michael A; Yang, Woo-Ick; Judge, Meagan; Hirschowitz, Lynn

2017-03-01

The International Collaboration on Cancer Reporting (ICCR) is a not-for-profit organization formed by the Royal Colleges of Pathologists of Australasia and the United Kingdom, the College of American Pathologists, the Canadian Association of Pathologists-Association Canadienne des Pathologists in association with the Canadian Partnership Against Cancer, and the European Society of Pathology. Its goal is to produce standardized, internationally agreed, evidence-based datasets for use throughout the world. This article describes the development of a cancer dataset by the multidisciplinary ICCR expert panel for the reporting of thymic epithelial tumours. The dataset includes 'required' (mandatory) and 'recommended' (non-mandatory) elements, which are validated by a review of current evidence and supported by explanatory text. Seven required elements and 12 recommended elements were agreed by the international dataset authoring committee to represent the essential information for the reporting of thymic epithelial tumours. The use of an internationally agreed, structured pathology dataset for reporting thymic tumours provides all of the necessary information for optimal patient management, facilitates consistent and accurate data collection, and provides valuable data for research and international benchmarking. The dataset also provides a valuable resource for those countries and institutions that are not in a position to develop their own datasets. © 2016 John Wiley & Sons Ltd.

Anopheles species associations in Southeast Asia: indicator species and environmental influences.

PubMed

Obsomer, Valérie; Dufrene, Marc; Defourny, Pierre; Coosemans, Marc

2013-05-04

Southeast Asia presents a high diversity of Anopheles. Environmental requirements differ for each species and should be clarified because of their influence on malaria transmission potential. Monitoring projects collect vast quantities of entomological data over the whole region and could bring valuable information to malaria control staff but collections are not always standardized and are thus difficult to analyze. In this context studying species associations and their relation to the environment offer some opportunities as they are less subject to sampling error than individual species. Using asymmetrical similarity coefficients, indirect clustering and the search of indicator species, this paper identified species associations. Environmental influences were then analysed through canonical and discriminant analysis using climatic and topographic data, land cover in a 3 km buffer around villages and vegetation indices. Six groups of sites characterized the structure of the species assemblage. Temperature, rainfall and vegetation factors all play a role. Four out of the six groups of sites based on species similarities could be discriminated using environmental information only. Vegetation indices derived from satellite imagery proved very valuable with one variable explaining more variance of the species dataset than any other variable. The analysis could be improved by integrating seasonality in the sampling and collecting at least 4 consecutive days.

Pressure-induced kinetics of the α to ω transition in zirconium

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

Jacobsen, M. K.; Velisavljevic, N., E-mail: nenad@lanl.gov; Sinogeikin, S. V.

Diamond anvil cells (DAC) coupled with x-ray diffraction (XRD) measurements are one of the primary techniques for investigating structural stability of materials at high pressure-temperature (P-T) conditions. DAC-XRD has been predominantly used to resolve structural information at set P-T conditions and, consequently, provides P-T phase diagram information on a broad range of materials. With advances in large scale synchrotron x-ray facilities and corresponding x-ray diagnostic capabilities, it is now becoming possible to perform sub-second time resolved measurements on micron sized DAC samples. As a result, there is an opportunity to gain valuable information about the kinetics of structural phase transformationsmore » and extend our understanding of material behavior at high P-T conditions. Using DAC-XRD time resolved measurements, we have investigated the kinetics of the α to ω transformation in zirconium. We observe a clear time and pressure dependence in the martensitic α-ω transition as a function of pressure-jump, i.e., drive pressure. The resulting data are fit using available kinetics models, which can provide further insight into transformation mechanism that influence transformation kinetics. Our results help shed light on the discrepancies observed in previous measurements of the α-ω transition pressure in zirconium.« less

Pressure-induced kinetics of the α to ω transition in zirconium

DOE PAGES

Jacobsen, M. K.; Velisavljevic, N.; Sinogeikin, S. V.

2015-07-13

Diamond anvil cells (DAC) coupled with x-ray diffraction (XRD) measurements are one of the primary techniques for investigating structural stability of materials at high pressure-temperature (P-T) conditions. DAC-XRD has been predominantly used to resolve structural information at set P-T conditions and, consequently, provides P-T phase diagram information on a broad range of materials. With advances in large scale synchrotron x-ray facilities and corresponding x-ray diagnostic capabilities, it is now becoming possible to perform sub-second time resolved measurements on micron sized DAC samples. As a result, there is an opportunity to gain valuable information about the kinetics of structural phase transformationsmore » and extend our understanding of material behavior at high P-T conditions. Using DAC-XRD time resolved measurements, we have investigated the kinetics of the α to ω transformation in zirconium. We observe a clear time and pressure dependence in the martensitic α-ω transition as a function of pressure-jump, i.e., drive pressure. The resulting data are fit using available kinetics models, which can provide further insight into transformation mechanism that influence transformation kinetics. Our results help shed light on the discrepancies observed in previous measurements of the α-ω transition pressure in zirconium.« less

Students using visual thinking to learn science in a Web-based environment

NASA Astrophysics Data System (ADS)

Plough, Jean Margaret

United States students' science test scores are low, especially in problem solving, and traditional science instruction could be improved. Consequently, visual thinking, constructing science structures, and problem solving in a web-based environment may be valuable strategies for improving science learning. This ethnographic study examined the science learning of fifteen fourth grade students in an after school computer club involving diverse students at an inner city school. The investigation was done from the perspective of the students, and it described the processes of visual thinking, web page construction, and problem solving in a web-based environment. The study utilized informal group interviews, field notes, Visual Learning Logs, and student web pages, and incorporated a Standards-Based Rubric which evaluated students' performance on eight science and technology standards. The Visual Learning Logs were drawings done on the computer to represent science concepts related to the Food Chain. Students used the internet to search for information on a plant or animal of their choice. Next, students used this internet information, with the information from their Visual Learning Logs, to make web pages on their plant or animal. Later, students linked their web pages to form Science Structures. Finally, students linked their Science Structures with the structures of other students, and used these linked structures as models for solving problems. Further, during informal group interviews, students answered questions about visual thinking, problem solving, and science concepts. The results of this study showed clearly that (1) making visual representations helped students understand science knowledge, (2) making links between web pages helped students construct Science Knowledge Structures, and (3) students themselves said that visual thinking helped them learn science. In addition, this study found that when using Visual Learning Logs, the main overall ideas of the science concepts were usually represented accurately. Further, looking for information on the internet may cause new problems in learning. Likewise, being absent, starting late, and/or dropping out all may negatively influence students' proficiency on the standards. Finally, the way Science Structures are constructed and linked may provide insights into the way individual students think and process information.

Enriching the annotation of Mycobacterium tuberculosis H37Rv proteome using remote homology detection approaches: insights into structure and function.

PubMed

Ramakrishnan, Gayatri; Ochoa-Montaño, Bernardo; Raghavender, Upadhyayula S; Mudgal, Richa; Joshi, Adwait G; Chandra, Nagasuma R; Sowdhamini, Ramanathan; Blundell, Tom L; Srinivasan, Narayanaswamy

2015-01-01

The availability of the genome sequence of Mycobacterium tuberculosis H37Rv has encouraged determination of large numbers of protein structures and detailed definition of the biological information encoded therein; yet, the functions of many proteins in M. tuberculosis remain unknown. The emergence of multidrug resistant strains makes it a priority to exploit recent advances in homology recognition and structure prediction to re-analyse its gene products. Here we report the structural and functional characterization of gene products encoded in the M. tuberculosis genome, with the help of sensitive profile-based remote homology search and fold recognition algorithms resulting in an enhanced annotation of the proteome where 95% of the M. tuberculosis proteins were identified wholly or partly with information on structure or function. New information includes association of 244 proteins with 205 domain families and a separate set of new association of folds to 64 proteins. Extending structural information across uncharacterized protein families represented in the M. tuberculosis proteome, by determining superfamily relationships between families of known and unknown structures, has contributed to an enhancement in the knowledge of structural content. In retrospect, such superfamily relationships have facilitated recognition of probable structure and/or function for several uncharacterized protein families, eventually aiding recognition of probable functions for homologous proteins corresponding to such families. Gene products unique to mycobacteria for which no functions could be identified are 183. Of these 18 were determined to be M. tuberculosis specific. Such pathogen-specific proteins are speculated to harbour virulence factors required for pathogenesis. A re-annotated proteome of M. tuberculosis, with greater completeness of annotated proteins and domain assigned regions, provides a valuable basis for experimental endeavours designed to obtain a better understanding of pathogenesis and to accelerate the process of drug target discovery. Copyright © 2014 Elsevier Ltd. All rights reserved.

DWARF – a data warehouse system for analyzing protein families

PubMed Central

Fischer, Markus; Thai, Quan K; Grieb, Melanie; Pleiss, Jürgen

2006-01-01

Background The emerging field of integrative bioinformatics provides the tools to organize and systematically analyze vast amounts of highly diverse biological data and thus allows to gain a novel understanding of complex biological systems. The data warehouse DWARF applies integrative bioinformatics approaches to the analysis of large protein families. Description The data warehouse system DWARF integrates data on sequence, structure, and functional annotation for protein fold families. The underlying relational data model consists of three major sections representing entities related to the protein (biochemical function, source organism, classification to homologous families and superfamilies), the protein sequence (position-specific annotation, mutant information), and the protein structure (secondary structure information, superimposed tertiary structure). Tools for extracting, transforming and loading data from public available resources (ExPDB, GenBank, DSSP) are provided to populate the database. The data can be accessed by an interface for searching and browsing, and by analysis tools that operate on annotation, sequence, or structure. We applied DWARF to the family of α/β-hydrolases to host the Lipase Engineering database. Release 2.3 contains 6138 sequences and 167 experimentally determined protein structures, which are assigned to 37 superfamilies 103 homologous families. Conclusion DWARF has been designed for constructing databases of large structurally related protein families and for evaluating their sequence-structure-function relationships by a systematic analysis of sequence, structure and functional annotation. It has been applied to predict biochemical properties from sequence, and serves as a valuable tool for protein engineering. PMID:17094801

Three-Dimensional Model for Preservation and Restoration of Architectural Heritage

NASA Technical Reports Server (NTRS)

Marchis, Elena

2011-01-01

Thc aim of the research will be to create a model, three-dimensional mathematical. implementation. consultation and assistance to "large" restoration projects that will assist the structural analysis, allowing easier display of dynamic strain. analysis and lighting noise. It could also be a valuable tool for decision support. therefore. may simulate several possible scenarios for intervention, This model appears therefore an excellent support for recovering. ordering and monitoring information about materials and data (stage of restoration. photographs. sampling points. results of diagnostic tests, etc.) collected dynamically during the "life" of the cultural heritage. allowing to document its complete history

Weak affinity chromatography for evaluation of stereoisomers in early drug discovery.

PubMed

Duong-Thi, Minh-Dao; Bergström, Maria; Fex, Tomas; Svensson, Susanne; Ohlson, Sten; Isaksson, Roland

2013-07-01

In early drug discovery (e.g., in fragment screening), recognition of stereoisomeric structures is valuable and guides medicinal chemists to focus only on useful configurations. In this work, we concurrently screened mixtures of stereoisomers and estimated their affinities to a protein target (thrombin) using weak affinity chromatography-mass spectrometry (WAC-MS). Affinity determinations by WAC showed that minor changes in stereoisomeric configuration could have a major impact on affinity. The ability of WAC-MS to provide instant information about stereoselectivity and binding affinities directly from analyte mixtures is a great advantage in fragment library screening and drug lead development.

Material Characterization for Ductile Fracture Prediction

NASA Technical Reports Server (NTRS)

Hill, Michael R.

2000-01-01

The research summarized in this document provides valuable information for structural health evaluation of NASA infrastructure. Specifically, material properties are reported which will enable calibration of ductile fracture prediction methods for three high-toughness metallic materials and one aluminum alloy which can be found in various NASA facilities. The task of investigating these materials has also served to validate an overall methodology for ductile fracture prediction is currently being employed at NASA. In facilitating the ability to incorporate various materials into the prediction scheme, we have provided data to enable demonstration of the overall generality of the approach.

Tackling Information Asymmetry in Networks: A New Entropy-Based Ranking Index

NASA Astrophysics Data System (ADS)

Barucca, Paolo; Caldarelli, Guido; Squartini, Tiziano

2018-06-01

Information is a valuable asset in socio-economic systems, a significant part of which is entailed into the network of connections between agents. The different interlinkages patterns that agents establish may, in fact, lead to asymmetries in the knowledge of the network structure; since this entails a different ability of quantifying relevant, systemic properties (e.g. the risk of contagion in a network of liabilities), agents capable of providing a better estimation of (otherwise) inaccessible network properties, ultimately have a competitive advantage. In this paper, we address the issue of quantifying the information asymmetry of nodes: to this aim, we define a novel index—InfoRank—intended to rank nodes according to their information content. In order to do so, each node ego-network is enforced as a constraint of an entropy-maximization problem and the subsequent uncertainty reduction is used to quantify the node-specific accessible information. We, then, test the performance of our ranking procedure in terms of reconstruction accuracy and show that it outperforms other centrality measures in identifying the "most informative" nodes. Finally, we discuss the socio-economic implications of network information asymmetry.

Fronto-Parietal Subnetworks Flexibility Compensates For Cognitive Decline Due To Mental Fatigue.

PubMed

Taya, Fumihiko; Dimitriadis, Stavros I; Dragomir, Andrei; Lim, Julian; Sun, Yu; Wong, Kian Foong; Thakor, Nitish V; Bezerianos, Anastasios

2018-04-24

Fronto-parietal subnetworks were revealed to compensate for cognitive decline due to mental fatigue by community structure analysis. Here, we investigate changes in topology of subnetworks of resting-state fMRI networks due to mental fatigue induced by prolonged performance of a cognitively demanding task, and their associations with cognitive decline. As it is well established that brain networks have modular organization, community structure analyses can provide valuable information about mesoscale network organization and serve as a bridge between standard fMRI approaches and brain connectomics that quantify the topology of whole brain networks. We developed inter- and intramodule network metrics to quantify topological characteristics of subnetworks, based on our hypothesis that mental fatigue would impact on functional relationships of subnetworks. Functional networks were constructed with wavelet correlation and a data-driven thresholding scheme based on orthogonal minimum spanning trees, which allowed detection of communities with weak connections. A change from pre- to posttask runs was found for the intermodule density between the frontal and the temporal subnetworks. Seven inter- or intramodule network metrics, mostly at the frontal or the parietal subnetworks, showed significant predictive power of individual cognitive decline, while the network metrics for the whole network were less effective in the predictions. Our results suggest that the control-type fronto-parietal networks have a flexible topological architecture to compensate for declining cognitive ability due to mental fatigue. This community structure analysis provides valuable insight into connectivity dynamics under different cognitive states including mental fatigue. © 2018 Wiley Periodicals, Inc.

Structural basis of stereospecificity in the bacterial enzymatic cleavage of β-aryl ether bonds in lignin

DOE PAGES

Helmich, Kate E.; Pereira, Jose Henrique; Gall, Daniel L.; ...

2015-12-04

Here, lignin is a combinatorial polymer comprising monoaromatic units that are linked via covalent bonds. Although lignin is a potential source of valuable aromatic chemicals, its recalcitrance to chemical or biological digestion presents major obstacles to both the production of second-generation biofuels and the generation of valuable coproducts from lignin's monoaromatic units. Degradation of lignin has been relatively well characterized in fungi, but it is less well understood in bacteria. A catabolic pathway for the enzymatic breakdown of aromatic oligomers linked via β-aryl ether bonds typically found in lignin has been reported in the bacterium Sphingobium sp. SYK-6. Here, wemore » present x-ray crystal structures and biochemical characterization of the glutathione-dependent β-etherases, LigE and LigF, from this pathway. The crystal structures show that both enzymes belong to the canonical two-domain fold and glutathione binding site architecture of the glutathione S-transferase family. Mutagenesis of the conserved active site serine in both LigE and LigF shows that, whereas the enzymatic activity is reduced, this amino acid side chain is not absolutely essential for catalysis. The results include descriptions of cofactor binding sites, substrate binding sites, and catalytic mechanisms. Because β-aryl ether bonds account for 50–70% of all interunit linkages in lignin, understanding the mechanism of enzymatic β-aryl ether cleavage has significant potential for informing ongoing studies on the valorization of lignin.« less

Thrombus segmentation by texture dynamics from microscopic image sequences

NASA Astrophysics Data System (ADS)

Brieu, Nicolas; Serbanovic-Canic, Jovana; Cvejic, Ana; Stemple, Derek; Ouwehand, Willem; Navab, Nassir; Groher, Martin

2010-03-01

The genetic factors of thrombosis are commonly explored by microscopically imaging the coagulation of blood cells induced by injuring a vessel of mice or of zebrafish mutants. The latter species is particularly interesting since skin transparency permits to non-invasively acquire microscopic images of the scene with a CCD camera and to estimate the parameters characterizing the thrombus development. These parameters are currently determined by manual outlining, which is both error prone and extremely time consuming. Even though a technique for automatic thrombus extraction would be highly valuable for gene analysts, little work can be found, which is mainly due to very low image contrast and spurious structures. In this work, we propose to semi-automatically segment the thrombus over time from microscopic image sequences of wild-type zebrafish larvae. To compensate the lack of valuable spatial information, our main idea consists of exploiting the temporal information by modeling the variations of the pixel intensities over successive temporal windows with a linear Markov-based dynamic texture formalization. We then derive an image from the estimated model parameters, which represents the probability of a pixel to belong to the thrombus. We employ this probability image to accurately estimate the thrombus position via an active contour segmentation incorporating also prior and spatial information of the underlying intensity images. The performance of our approach is tested on three microscopic image sequences. We show that the thrombus is accurately tracked over time in each sequence if the respective parameters controlling prior influence and contour stiffness are correctly chosen.

Chromophore Structure of Photochromic Fluorescent Protein Dronpa: Acid-Base Equilibrium of Two Cis Configurations.

PubMed

Higashino, Asuka; Mizuno, Misao; Mizutani, Yasuhisa

2016-04-07

Dronpa is a novel photochromic fluorescent protein that exhibits fast response to light. The present article is the first report of the resonance and preresonance Raman spectra of Dronpa. We used the intensity and frequency of Raman bands to determine the structure of the Dronpa chromophore in two thermally stable photochromic states. The acid-base equilibrium in one photochromic state was observed by spectroscopic pH titration. The Raman spectra revealed that the chromophore in this state shows a protonation/deprotonation transition with a pKa of 5.2 ± 0.3 and maintains the cis configuration. The observed resonance Raman bands showed that the other photochromic state of the chromophore is in a trans configuration. The results demonstrate that Raman bands selectively enhanced for the chromophore yield valuable information on the molecular structure of the chromophore in photochromic fluorescent proteins after careful elimination of the fluorescence background.

EIT: Solar corona synoptic observations from SOHO with an Extreme-ultraviolet Imaging Telescope

NASA Technical Reports Server (NTRS)

Delaboudiniere, J. P.; Gabriel, A. H.; Artzner, G. E.; Michels, D. J.; Dere, K. P.; Howard, R. A.; Catura, R.; Stern, R.; Lemen, J.; Neupert, W.

1988-01-01

The Extreme-ultraviolet Imaging Telescope (EIT) of SOHO (solar and heliospheric observatory) will provide full disk images in emission lines formed at temperatures that map solar structures ranging from the chromospheric network to the hot magnetically confined plasma in the corona. Images in four narrow bandpasses will be obtained using normal incidence multilayered optics deposited on quadrants of a Ritchey-Chretien telescope. The EIT is capable of providing a uniform one arc second resolution over its entire 50 by 50 arc min field of view. Data from the EIT will be extremely valuable for identifying and interpreting the spatial and temperature fine structures of the solar atmosphere. Temporal analysis will provide information on the stability of these structures and identify dynamical processes. EIT images, issued daily, will provide the global corona context for aid in unifying the investigations and in forming the observing plans for SOHO coronal instruments.

Active and Progressive Exoskeleton Rehabilitation Using Multisource Information Fusion From EMG and Force-Position EPP.

PubMed

Fan, Yuanjie; Yin, Yuehong

2013-12-01

Although exoskeletons have received enormous attention and have been widely used in gait training and walking assistance in recent years, few reports addressed their application during early poststroke rehabilitation. This paper presents a healthcare technology for active and progressive early rehabilitation using multisource information fusion from surface electromyography and force-position extended physiological proprioception. The active-compliance control based on interaction force between patient and exoskeleton is applied to accelerate the recovery of the neuromuscular function, whereby progressive treatment through timely evaluation contributes to an effective and appropriate physical rehabilitation. Moreover, a clinic-oriented rehabilitation system, wherein a lower extremity exoskeleton with active compliance is mounted on a standing bed, is designed to ensure comfortable and secure rehabilitation according to the structure and control requirements. Preliminary experiments and clinical trial demonstrate valuable information on the feasibility, safety, and effectiveness of the progressive exoskeleton-assisted training.

The faces of breastfeeding support: Experiences of mothers seeking breastfeeding support online.

PubMed

Bridges, Nicole

2016-03-01

The aim of this study was to advance understanding of the experiences of mothers using closed Facebook groups attached to the Australian Breastfeeding Association (ABA) and how these mothers find and share breastfeeding support and information using this forum. The study involved members of three closed Facebook groups that were chosen as interesting cases for study, based on the volume and nature of their posts. Members of these three groups then participated in online depth interviews and online semi-structured focus groups. The overarching theme identified was support, with four sub-themes that describe the nature of online breastfeeding support within the Facebook environment. These sub-themes are: community, complementary, immediate and information. It was found that social networking sites (SNSs) provide support from the trusted community. It is immediate, it complements existing support or services that ABA provides and also provides practical and valuable information for its users.

The trace metal composition of marine phytoplankton.

PubMed

Twining, Benjamin S; Baines, Stephen B

2013-01-01

Trace metals are required for numerous processes in phytoplankton and can influence the growth and structure of natural phytoplankton communities. The metal contents of phytoplankton reflect biochemical demands as well as environmental availability and influence the distribution of metals in the ocean. Metal quotas of natural populations can be assessed from analyses of individual cells or bulk particle assemblages or inferred from ratios of dissolved metals and macronutrients in the water column. Here, we review the available data from these approaches for temperate, equatorial, and Antarctic waters in the Pacific and Atlantic Oceans. The data show a generalized metal abundance ranking of Fe≈Zn>Mn≈Ni≈Cu≫Co≈Cd; however, there are notable differences between taxa and regions that inform our understanding of ocean metal biogeochemistry. Differences in the quotas estimated by the various techniques also provide information on metal behavior. Therefore, valuable information is lost when a single metal stoichiometry is assumed for all phytoplankton.

Molecular design of anticancer drug leads based on three-dimensional quantitative structure-activity relationship.

PubMed

Huang, Xiao Yan; Shan, Zhi Jie; Zhai, Hong Lin; Li, Li Na; Zhang, Xiao Yun

2011-08-22

Heat shock protein 90 (Hsp90) takes part in the developments of several cancers. Novobiocin, a typically C-terminal inhibitor for Hsp90, will probably used as an important anticancer drug in the future. In this work, we explored the valuable information and designed new novobiocin derivatives based on a three-dimensional quantitative structure-activity relationship (3D QSAR). The comparative molecular field analysis and comparative molecular similarity indices analysis models with high predictive capability were established, and their reliabilities are supported by the statistical parameters. Based on the several important influence factors obtained from these models, six new novobiocin derivatives with higher inhibitory activities were designed and confirmed by the molecular simulation with our models, which provide the potential anticancer drug leads for further research.

Neptune's small dark spot (D2)

NASA Technical Reports Server (NTRS)

1999-01-01

This bulls-eye view of Neptune's small dark spot (D2) was obtained by Voyager 2's narrow-angle camera. Banding surrounding the feature indicates unseen strong winds, while structures within the bright spot suggest both active upwelling of clouds and rotation about the center. A rotation rate has not yet been measured, but the V-shaped structure near the right edge of the bright area indicates that the spot rotates clockwise. Unlike the Great Red Spot on Jupiter, which rotates counterclockwise, if the D2 spot on Neptune rotates clockwise, the material will be descending in the dark oval region. The fact that infrared data will yield temperature information about the region above the clouds makes this observation especially valuable. The Voyager Mission is conducted by JPL for NASA's Office of Space Science and Applications.

Recognition and pseudonymisation of medical records for secondary use.

PubMed

Heurix, Johannes; Fenz, Stefan; Rella, Antonio; Neubauer, Thomas

2016-03-01

Health records rank among the most sensitive personal information existing today. An unwanted disclosure to unauthorised parties usually results in significant negative consequences for an individual. Therefore, health records must be adequately protected in order to ensure the individual's privacy. However, health records are also valuable resources for clinical studies and research activities. In order to make the records available for privacy-preserving secondary use, thorough de-personalisation is a crucial prerequisite to prevent re-identification. This paper introduces MEDSEC, a system which automatically converts paper-based health records into de-personalised and pseudonymised documents which can be accessed by secondary users without compromising the patients' privacy. The system converts the paper-based records into a standardised structure that facilitates automated processing and the search for useful information.

Multidimensional scaling of ideological landscape on social network sites

NASA Astrophysics Data System (ADS)

Lee, Deokjae; Hahn, Kyu S.; Park, Juyong

2012-02-01

Social network sites (SNSs) are valuable source of information on various subjects in network science. Recently, political activity of SNSs users has increasing attention and is an interesting interdisciplinary subject of physical and social science. In this work, we measure ideological positions of the legislators of U.S. and South Korea (S.K.) evaluated by Twitter users, using the information employed in the bipartite network structure of the legislators and their Twitter followers. We compare the result with ideological positions constructed from roll call record of the legislators. This shows there is a discrepancy between the ideological positions evaluated by Twitter users and actual positions estimated from roll call votes in S.K. We also asses the ideological positions of the Twitter users themselves and analyze the distribution of the positions.

Fold independent structural comparisons of protein-ligand binding sites for exploring functional relationships.

PubMed

Gold, Nicola D; Jackson, Richard M

2006-02-03

The rapid growth in protein structural data and the emergence of structural genomics projects have increased the need for automatic structure analysis and tools for function prediction. Small molecule recognition is critical to the function of many proteins; therefore, determination of ligand binding site similarity is important for understanding ligand interactions and may allow their functional classification. Here, we present a binding sites database (SitesBase) that given a known protein-ligand binding site allows rapid retrieval of other binding sites with similar structure independent of overall sequence or fold similarity. However, each match is also annotated with sequence similarity and fold information to aid interpretation of structure and functional similarity. Similarity in ligand binding sites can indicate common binding modes and recognition of similar molecules, allowing potential inference of function for an uncharacterised protein or providing additional evidence of common function where sequence or fold similarity is already known. Alternatively, the resource can provide valuable information for detailed studies of molecular recognition including structure-based ligand design and in understanding ligand cross-reactivity. Here, we show examples of atomic similarity between superfamily or more distant fold relatives as well as between seemingly unrelated proteins. Assignment of unclassified proteins to structural superfamiles is also undertaken and in most cases substantiates assignments made using sequence similarity. Correct assignment is also possible where sequence similarity fails to find significant matches, illustrating the potential use of binding site comparisons for newly determined proteins.

76 FR 7121 - Privacy Act of 1974; Proposed Implementation

Federal Register 2010, 2011, 2012, 2013, 2014

2011-02-09

... identity of confidential sources and the nature of the information supplied by informants as well as... the information. Confidential sources and informers might refuse to provide valuable information... nature of the information they supplied. Loss of access to such sources would seriously impair the...

454-pyrosequencing: A tool for discovery and biomarker development

USDA-ARS?s Scientific Manuscript database

The Roche GS-FLX (454) sequencer has made possible what was thought impossible just a few years ago: sequence >1 million high-quality nucleotide reads (mean 400 bp) in less than 12 h. This technology provides valuable species-specific sequence information, and is a valuable tool to discover and und...

Solution and Solid State Nuclear Magnetic Resonance Spectroscopic Characterization of Efavirenz.

PubMed

Sousa, Eduardo Gomes Rodrigues de; Carvalho, Erika Martins de; San Gil, Rosane Aguiar da Silva; Santos, Tereza Cristina Dos; Borré, Leandro Bandeira; Santos-Filho, Osvaldo Andrade; Ellena, Javier

2016-09-01

Samples of efavirenz (EFZ) were evaluated to investigate the influence of the micronization process on EFZ stability. A combination of X-ray diffraction, thermal analysis, FTIR, observations of isotropic chemical shifts of (1)H in distinct solvents, their temperature dependence and spin-lattice relaxation time constants (T1), solution (1D and 2D) (13)C nuclear magnetic resonance (NMR), and solid-state (13)C NMR (CPMAS NMR) provides valuable structural information and structural elucidation of micronized EFZ and heptane-recrystallized polymorphs (EFZ/HEPT). This study revealed that the micronization process did not affect the EFZ crystalline structure. It was observed that the structure of EFZ/HEPT is in the same form as that obtained from ethyl acetate/hexane, as shown in the literature. A comparison of the solid-state NMR spectra revealed discrepancies regarding the assignments of some carbons published in the literature that have been resolved. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

Structural refinement of vitreous silica bilayers

NASA Astrophysics Data System (ADS)

Sadjadi, Mahdi; Wilson, Mark; Thorpe, M. F.

The importance of glasses resides not only in their applications but in fundamental questions that they put forth. The continuous random network model can successfully describe the glass structure, but determining details, like ring statistics, has always been difficult using only diffraction data. But recent atomic images of 2D vitreous silica bilayers can offer valuable new insights which are hard to be observed directly in 3D silica models/experiments (for references see). However, the experimental results are prone to uncertainty in atomic positions, systematic errors, and being finite. We employ special boundary conditions developed for such networks to refine the experimental structures. We show the best structure can be found by using various potentials to maximize information gained from the experimental samples. We find a range of densities, the so-called flexibility window, in which tetrahedra are perfect. We compare results from simulations using harmonic potentials, MD with atomic polarizabilities included and DFT. We should thank David Drabold and Bishal Bhattarai for useful discussions. Support through NSF Grant # DMS 1564468 is gratefully acknowledged.

New 5-benzylidenethiazolidin-4-one inhibitors of bacterial MurD ligase: design, synthesis, crystal structures, and biological evaluation.

PubMed

Zidar, Nace; Tomašić, Tihomir; Šink, Roman; Kovač, Andreja; Patin, Delphine; Blanot, Didier; Contreras-Martel, Carlos; Dessen, Andréa; Premru, Manica Müller; Zega, Anamarija; Gobec, Stanislav; Mašič, Lucija Peterlin; Kikelj, Danijel

2011-11-01

Mur ligases (MurC-MurF), a group of bacterial enzymes that catalyze four consecutive steps in the formation of cytoplasmic peptidoglycan precursor, are becoming increasingly adopted as targets in antibacterial drug design. Based on the crystal structure of MurD cocrystallized with thiazolidine-2,4-dione inhibitor I, we have designed, synthesized, and evaluated a series of improved glutamic acid containing 5-benzylidenerhodanine and 5-benzylidenethiazolidine-2,4-dione inhibitors of MurD with IC(50) values up to 28 μM. Inhibitor 37, with an IC(50) of 34 μM, displays a weak antibacterial activity against S. aureus ATCC 29213 and E. faecalis ATCC 29212 with minimal inhibitory concentrations of 128 μg/mL. High-resolution crystal structures of MurD in complex with two new inhibitors (compounds 23 and 51) reveal details of their binding modes within the active site and provide valuable information for further structure-based optimization. Copyright © 2011 Elsevier Masson SAS. All rights reserved.

Geometrical structure of Neural Networks: Geodesics, Jeffrey's Prior and Hyper-ribbons

NASA Astrophysics Data System (ADS)

Hayden, Lorien; Alemi, Alex; Sethna, James

2014-03-01

Neural networks are learning algorithms which are employed in a host of Machine Learning problems including speech recognition, object classification and data mining. In practice, neural networks learn a low dimensional representation of high dimensional data and define a model manifold which is an embedding of this low dimensional structure in the higher dimensional space. In this work, we explore the geometrical structure of a neural network model manifold. A Stacked Denoising Autoencoder and a Deep Belief Network are trained on handwritten digits from the MNIST database. Construction of geodesics along the surface and of slices taken from the high dimensional manifolds reveal a hierarchy of widths corresponding to a hyper-ribbon structure. This property indicates that neural networks fall into the class of sloppy models, in which certain parameter combinations dominate the behavior. Employing this information could prove valuable in designing both neural network architectures and training algorithms. This material is based upon work supported by the National Science Foundation Graduate Research Fellowship under Grant No . DGE-1144153.

Structural Framework for Flight: NASA's Role in Development of Advanced Composite Materials for Aircraft and Space Structures

NASA Technical Reports Server (NTRS)

Tenney, Darrel R.; Davis, John G., Jr.; Johnston, Norman J.; Pipes, R. Byron; McGuire, Jack F.

2011-01-01

This serves as a source of collated information on Composite Research over the past four decades at NASA Langley Research Center, and is a key reference for readers wishing to grasp the underlying principles and challenges associated with developing and applying advanced composite materials to new aerospace vehicle concepts. Second, it identifies the major obstacles encountered in developing and applying composites on advanced flight vehicles, as well as lessons learned in overcoming these obstacles. Third, it points out current barriers and challenges to further application of composites on future vehicles. This is extremely valuable for steering research in the future, when new breakthroughs in materials or processing science may eliminate/minimize some of the barriers that have traditionally blocked the expanded application of composite to new structural or revolutionary vehicle concepts. Finally, a review of past work and identification of future challenges will hopefully inspire new research opportunities and development of revolutionary materials and structural concepts to revolutionize future flight vehicles.

Laser-Induced Breakdown Spectroscopy (LIBS) for the Measurement of Spatial Structures and Fuel Distribution in Flames.

PubMed

Kotzagianni, Maria; Kakkava, Eirini; Couris, Stelios

2016-04-01

Laser-induced breakdown spectroscopy (LIBS) is used for the mapping of local structures (i.e., reactants and products zones) and for the determination of fuel distribution by means of the local equivalence ratio ϕ in laminar, premixed air-hydrocarbon flames. The determination of laser threshold energy to induce breakdown in the different zones of flames is employed for the identification and demarcation of the local structures of a premixed laminar flame, while complementary results about fuel concentration were obtained from measurements of the cyanogen (CN) band Β(2)Σ(+)--Χ(2)Σ(+), (Δυ = 0) at 388.3 nm and the ratio of the atomic lines of hydrogen (Hα) and oxygen (O(I)), Hα/O. The combination of these LIBS-based methods provides a relatively simple to use, rapid, and accurate tool for online and in situ combustion diagnostics, providing valuable information about the fuel distribution and the spatial variations of the local structures of a flame. © The Author(s) 2016.

Hierarchical structure and thermal behavior of hydrophobic starch-based films with different amylose contents.

PubMed

Fu, Lingling; Zhu, Jie; Zhang, Shuyan; Li, Xiaoxi; Zhang, Binjia; Pu, Huayin; Li, Lin; Wang, Qiang

2018-02-01

This work discloses the multi-level structure and thermal behaviors of hydrophobic, propionylated starch-based films as affected by the amylose contents of starch materials used. Scanning electron microscopy results showed that amylose promoted the formation of more compact structure within the film matrices. Also, small and wide angle X-ray scattering analysis revealed that higher amylose content was preferable for the formation of new orders on nanoscale and crystallites. With these structural changes, the viscoelasticity of amorphous short chains was enhanced and the glass transition temperature was reduced by the increased amylose content; but the depolymerization of macromolecules and the decomposition of molecular bonds were postponed, since the increase in starch crystallites restricted the motion of adjacent amorphous regions. Hence, this work provides valuable information for rational design of hydrophobic starch-based films with desired thermal features by simply regulating the amylose content of starch raw materials. Copyright © 2017 Elsevier Ltd. All rights reserved.

Towards a Ubiquitous User Model for Profile Sharing and Reuse

PubMed Central

de Lourdes Martinez-Villaseñor, Maria; Gonzalez-Mendoza, Miguel; Hernandez-Gress, Neil

2012-01-01

People interact with systems and applications through several devices and are willing to share information about preferences, interests and characteristics. Social networking profiles, data from advanced sensors attached to personal gadgets, and semantic web technologies such as FOAF and microformats are valuable sources of personal information that could provide a fair understanding of the user, but profile information is scattered over different user models. Some researchers in the ubiquitous user modeling community envision the need to share user model's information from heterogeneous sources. In this paper, we address the syntactic and semantic heterogeneity of user models in order to enable user modeling interoperability. We present a dynamic user profile structure based in Simple Knowledge Organization for the Web (SKOS) to provide knowledge representation for ubiquitous user model. We propose a two-tier matching strategy for concept schemas alignment to enable user modeling interoperability. Our proposal is proved in the application scenario of sharing and reusing data in order to deal with overweight and obesity. PMID:23201995

Effect of censoring trace-level water-quality data on trend-detection capability

USGS Publications Warehouse

Gilliom, R.J.; Hirsch, R.M.; Gilroy, E.J.

1984-01-01

Monte Carlo experiments were used to evaluate whether trace-level water-quality data that are routinely censored (not reported) contain valuable information for trend detection. Measurements are commonly censored if they fall below a level associated with some minimum acceptable level of reliability (detection limit). Trace-level organic data were simulated with best- and worst-case estimates of measurement uncertainty, various concentrations and degrees of linear trend, and different censoring rules. The resulting classes of data were subjected to a nonparametric statistical test for trend. For all classes of data evaluated, trends were most effectively detected in uncensored data as compared to censored data even when the data censored were highly unreliable. Thus, censoring data at any concentration level may eliminate valuable information. Whether or not valuable information for trend analysis is, in fact, eliminated by censoring of actual rather than simulated data depends on whether the analytical process is in statistical control and bias is predictable for a particular type of chemical analyses.

Electron microscopy study of gold nanoparticles deposited on transition metal oxides.

PubMed

Akita, Tomoki; Kohyama, Masanori; Haruta, Masatake

2013-08-20

Many researchers have investigated the catalytic performance of gold nanoparticles (GNPs) supported on metal oxides for various catalytic reactions of industrial importance. These studies have consistently shown that the catalytic activity and selectivity depend on the size of GNPs, the kind of metal oxide supports, and the gold/metal oxide interface structure. Although researchers have proposed several structural models for the catalytically active sites and have identified the specific electronic structures of GNPs induced by the quantum effect, recent experimental and theoretical studies indicate that the perimeter around GNPs in contact with the metal oxide supports acts as an active site in many reactions. Thus, it is of immense importance to investigate the detailed structures of the perimeters and the contact interfaces of gold/metal oxide systems by using electron microscopy at an atomic scale. This Account describes our investigation, at the atomic scale using electron microscopy, of GNPs deposited on metal oxides. In particular, high-resolution transmission electron microscopy (HRTEM) and high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) are valuable tools to observe local atomic structures, as has been successfully demonstrated for various nanoparticles, surfaces, and material interfaces. TEM can be applied to real powder catalysts as received without making special specimens, in contrast to what is typically necessary to observe bulk materials. For precise structure analyses at an atomic scale, model catalysts prepared by using well-defined single-crystalline substrates are also adopted for TEM observations. Moreover, aberration-corrected TEM, which has high spatial resolution under 0.1 nm, is a promising tool to observe the interface structure between GNPs and metal oxide supports including oxygen atoms at the interfaces. The oxygen atoms in particular play an important role in the behavior of gold/metal oxide interfaces, because they may participate in catalytic reaction steps. Detailed information about the interfacial structures between GNPs and metal oxides provides valuable structure models for theoretical calculations which can elucidate the local electronic structure effective for activating a reactant molecule. Based on our observations with HRTEM and HAADF-STEM, we report the detailed structure of gold/metal oxide interfaces.

AFAL: a web service for profiling amino acids surrounding ligands in proteins

NASA Astrophysics Data System (ADS)

Arenas-Salinas, Mauricio; Ortega-Salazar, Samuel; Gonzales-Nilo, Fernando; Pohl, Ehmke; Holmes, David S.; Quatrini, Raquel

2014-11-01

With advancements in crystallographic technology and the increasing wealth of information populating structural databases, there is an increasing need for prediction tools based on spatial information that will support the characterization of proteins and protein-ligand interactions. Herein, a new web service is presented termed amino acid frequency around ligand (AFAL) for determining amino acids type and frequencies surrounding ligands within proteins deposited in the Protein Data Bank and for assessing the atoms and atom-ligand distances involved in each interaction (availability: http://structuralbio.utalca.cl/AFAL/index.html). AFAL allows the user to define a wide variety of filtering criteria (protein family, source organism, resolution, sequence redundancy and distance) in order to uncover trends and evolutionary differences in amino acid preferences that define interactions with particular ligands. Results obtained from AFAL provide valuable statistical information about amino acids that may be responsible for establishing particular ligand-protein interactions. The analysis will enable investigators to compare ligand-binding sites of different proteins and to uncover general as well as specific interaction patterns from existing data. Such patterns can be used subsequently to predict ligand binding in proteins that currently have no structural information and to refine the interpretation of existing protein models. The application of AFAL is illustrated by the analysis of proteins interacting with adenosine-5'-triphosphate.

Patient generated "frequently asked questions": identifying informational needs in a RCT of peer support in type 2 diabetes.

PubMed

Whitford, David L; Paul, Gillian; Smith, Susan M

2013-07-01

The purpose of this study is to discuss the use of a system of patient generated "frequently asked questions" (FAQs) in order to gain insight into the information needs of participants. FAQs generated during group meetings taking place in a randomized controlled trial of peer support in type 2 diabetes are described in terms of their frequencies and topic areas. Data from focus groups and semi-structured interviews concerning the FAQs was subjected to content analysis. 59/182 (33%) of the FAQs were directly related to the topic area of the scheduled peer support meeting with foot care, eyes and kidneys generating the most specific questions. The FAQs addressed mainly knowledge and concerns. The FAQs appeared to enhance peer support and also enabled participants to ask questions to experts that they may not have asked in a clinic situation. The use of FAQs to support peer supporters proved beneficial in a randomized controlled trial and may be usefully added to the tools used within a peer support framework. The use of FAQs provided valuable insight into the informal information needs of people with diabetes. Means of providing a similar structure in routine clinical care should be explored. Copyright © 2013 Primary Care Diabetes Europe. Published by Elsevier Ltd. All rights reserved.

AFAL: a web service for profiling amino acids surrounding ligands in proteins.

PubMed

Arenas-Salinas, Mauricio; Ortega-Salazar, Samuel; Gonzales-Nilo, Fernando; Pohl, Ehmke; Holmes, David S; Quatrini, Raquel

2014-11-01

With advancements in crystallographic technology and the increasing wealth of information populating structural databases, there is an increasing need for prediction tools based on spatial information that will support the characterization of proteins and protein-ligand interactions. Herein, a new web service is presented termed amino acid frequency around ligand (AFAL) for determining amino acids type and frequencies surrounding ligands within proteins deposited in the Protein Data Bank and for assessing the atoms and atom-ligand distances involved in each interaction (availability: http://structuralbio.utalca.cl/AFAL/index.html ). AFAL allows the user to define a wide variety of filtering criteria (protein family, source organism, resolution, sequence redundancy and distance) in order to uncover trends and evolutionary differences in amino acid preferences that define interactions with particular ligands. Results obtained from AFAL provide valuable statistical information about amino acids that may be responsible for establishing particular ligand-protein interactions. The analysis will enable investigators to compare ligand-binding sites of different proteins and to uncover general as well as specific interaction patterns from existing data. Such patterns can be used subsequently to predict ligand binding in proteins that currently have no structural information and to refine the interpretation of existing protein models. The application of AFAL is illustrated by the analysis of proteins interacting with adenosine-5'-triphosphate.

Data Resources for the Computer-Guided Discovery of Bioactive Natural Products.

PubMed

Chen, Ya; de Bruyn Kops, Christina; Kirchmair, Johannes

2017-09-25

Natural products from plants, animals, marine life, fungi, bacteria, and other organisms are an important resource for modern drug discovery. Their biological relevance and structural diversity make natural products good starting points for drug design. Natural product-based drug discovery can benefit greatly from computational approaches, which are a valuable precursor or supplementary method to in vitro testing. We present an overview of 25 virtual and 31 physical natural product libraries that are useful for applications in cheminformatics, in particular virtual screening. The overview includes detailed information about each library, the extent of its structural information, and the overlap between different sources of natural products. In terms of chemical structures, there is a large overlap between freely available and commercial virtual natural product libraries. Of particular interest for drug discovery is that at least ten percent of known natural products are readily purchasable and many more natural products and derivatives are available through on-demand sourcing, extraction and synthesis services. Many of the readily purchasable natural products are of small size and hence of relevance to fragment-based drug discovery. There are also an increasing number of macrocyclic natural products and derivatives becoming available for screening.

A method for the direct measurement of electronic site populations in a molecular aggregate using two-dimensional electronic-vibrational spectroscopy

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

Lewis, Nicholas H. C.; Dong, Hui; Oliver, Thomas A. A.

2015-09-28

Two dimensional electronic spectroscopy has proven to be a valuable experimental technique to reveal electronic excitation dynamics in photosynthetic pigment-protein complexes, nanoscale semiconductors, organic photovoltaic materials, and many other types of systems. It does not, however, provide direct information concerning the spatial structure and dynamics of excitons. 2D infrared spectroscopy has become a widely used tool for studying structural dynamics but is incapable of directly providing information concerning electronic excited states. 2D electronic-vibrational (2DEV) spectroscopy provides a link between these domains, directly connecting the electronic excitation with the vibrational structure of the system under study. In this work, we derivemore » response functions for the 2DEV spectrum of a molecular dimer and propose a method by which 2DEV spectra could be used to directly measure the electronic site populations as a function of time following the initial electronic excitation. We present results from the response function simulations which show that our proposed approach is substantially valid. This method provides, to our knowledge, the first direct experimental method for measuring the electronic excited state dynamics in the spatial domain, on the molecular scale.« less

A method for the direct measurement of electronic site populations in a molecular aggregate using two-dimensional electronic-vibrational spectroscopy

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

Lewis, Nicholas H. C.; Dong, Hui; Oliver, Thomas A. A.

2015-09-28

Two dimensional electronic spectroscopy has proved to be a valuable experimental technique to reveal electronic excitation dynamics in photosynthetic pigment-protein complexes, nanoscale semiconductors, organic photovoltaic materials, and many other types of systems. It does not, however, provide direct information concerning the spatial structure and dynamics of excitons. 2D infrared spectroscopy has become a widely used tool for studying structural dynamics but is incapable of directly providing information concerning electronic excited states. 2D electronic-vibrational (2DEV) spectroscopy provides a link between these domains, directly connecting the electronic excitation with the vibrational structure of the system under study. In this work, we derivemore » response functions for the 2DEV spectrum of a molecular dimer and propose a method by which 2DEV spectra could be used to directly measure the electronic site populations as a function of time following the initial electronic excitation. We present results from the response function simulations which show that our proposed approach is substantially valid. This method provides, to our knowledge, the first direct experimental method for measuring the electronic excited state dynamics in the spatial domain, on the molecular scale.« less

Crystal structure analysis of human serum albumin complexed with sodium 4-phenylbutyrate.

PubMed

Kawai, Akito; Yamasaki, Keishi; Enokida, Taisuke; Miyamoto, Shuichi; Otagiri, Masaki

2018-03-01

Sodium 4-phenylbutyrate (PB) is an orphan drug for the treatment of urea cycle disorders. It also inhibits the development of endoplasmic reticulum stress, the action of histone deacetylases and as a regulator of the hepatocanalicular transporter. PB is generally considered to have the potential for use in the treatment of the diseases such as cancer, neurodegenerative diseases and metabolic diseases. In a previous study, we reported that PB is primarily bound to human serum albumin (HSA) in plasma and its binding site is drug site 2. However, details of the binding mode of PB to HSA remain unknown. To address this issue, we examined the crystal structure of HSA with PB bound to it. The structure of the HSA-PB complex indicates that the binding mode of PB to HSA is quite similar to that for octanoate or drugs that bind to drug site 2, as opposed to that for other medium-chain length of fatty acids. These findings provide useful basic information related to drug-HSA interactions. Moreover, the information presented herein is valuable in terms of providing safe and efficient treatment and diagnosis in clinical settings.

A method for the direct measurement of electronic site populations in a molecular aggregate using two-dimensional electronic-vibrational spectroscopy.

PubMed

Lewis, Nicholas H C; Dong, Hui; Oliver, Thomas A A; Fleming, Graham R

2015-09-28

Two dimensional electronic spectroscopy has proved to be a valuable experimental technique to reveal electronic excitation dynamics in photosynthetic pigment-protein complexes, nanoscale semiconductors, organic photovoltaic materials, and many other types of systems. It does not, however, provide direct information concerning the spatial structure and dynamics of excitons. 2D infrared spectroscopy has become a widely used tool for studying structural dynamics but is incapable of directly providing information concerning electronic excited states. 2D electronic-vibrational (2DEV) spectroscopy provides a link between these domains, directly connecting the electronic excitation with the vibrational structure of the system under study. In this work, we derive response functions for the 2DEV spectrum of a molecular dimer and propose a method by which 2DEV spectra could be used to directly measure the electronic site populations as a function of time following the initial electronic excitation. We present results from the response function simulations which show that our proposed approach is substantially valid. This method provides, to our knowledge, the first direct experimental method for measuring the electronic excited state dynamics in the spatial domain, on the molecular scale.

Estimating topological properties of weighted networks from limited information

NASA Astrophysics Data System (ADS)

Gabrielli, Andrea; Cimini, Giulio; Garlaschelli, Diego; Squartini, Angelo

A typical problem met when studying complex systems is the limited information available on their topology, which hinders our understanding of their structural and dynamical properties. A paramount example is provided by financial networks, whose data are privacy protected. Yet, the estimation of systemic risk strongly depends on the detailed structure of the interbank network. The resulting challenge is that of using aggregate information to statistically reconstruct a network and correctly predict its higher-order properties. Standard approaches either generate unrealistically dense networks, or fail to reproduce the observed topology by assigning homogeneous link weights. Here we develop a reconstruction method, based on statistical mechanics concepts, that exploits the empirical link density in a highly non-trivial way. Technically, our approach consists in the preliminary estimation of node degrees from empirical node strengths and link density, followed by a maximum-entropy inference based on a combination of empirical strengths and estimated degrees. Our method is successfully tested on the international trade network and the interbank money market, and represents a valuable tool for gaining insights on privacy-protected or partially accessible systems. Acknoweledgement to ``Growthcom'' ICT - EC project (Grant No: 611272) and ``Crisislab'' Italian Project.

Role for positron emission tomography in skeletal diseases.

PubMed

Duet, Michèle; Pouchot, Jacques; Lioté, Frédéric; Faraggi, Marc

2007-01-01

Imaging plays a prominent role in the diagnosis and management of rheumatic diseases. Conventional imaging methods provide high-resolution structural information but usually fail to distinguish between active lesions and residual changes. Positron emission tomography (PET) with the tracer 18F-fluorodeoxyglucose (18F-FDG) was recently introduced into clinical practice as a means of obtaining information on both structure and metabolic activity. 18F-FDG-PET is widely used in oncology and may be valuable in patients with infections or inflammatory diseases, most notably vasculitis. Although encouraging results have been published, the number of studies remains small, as 18F-FDG-PET is an expensive investigation that is not available everywhere. Further work is needed to determine the cost-effectiveness ratio of 18F-FDG-PET in patients with infections or inflammatory diseases. Imaging plays a prominent role in the diagnosis and management of many musculoskeletal diseases. Although considerable progress has been made recently, the structural information supplied by conventional imaging methods is inadequate in some patients. Positron emission tomography (PET) after injection of 18fluorodeoxyglucose (18F-FDG) provides information on tissue metabolism. The usefulness of 18F-FDG-PET in oncology is now widely recognized. Other uses are emerging, in part thanks to the development of new cameras that combine dedicated detectors and an X-scanner in order to ensure accurate three-dimensional localization of metabolically active lesions. However, the exact role for 18F-FDG-PET needs to be studied in larger populations of patients.

Reduced Genetic Diversity and Increased Structure in American Mink on the Swedish Coast following Invasive Species Control.

PubMed

Zalewski, Andrzej; Zalewska, Hanna; Lunneryd, Sven-Gunnar; André, Carl; Mikusiński, Grzegorz

2016-01-01

Eradication and population reductions are often used to mitigate the negative impacts of non-native invasive species on native biodiversity. However, monitoring the effectiveness of non-native species control programmes is necessary to evaluate the efficacy of these measures. Genetic monitoring could provide valuable insights into temporal changes in demographic, ecological, and evolutionary processes in invasive populations being subject to control programmes. Such programmes should cause a decrease in effective population size and/or in genetic diversity of the targeted non-native species and an increase in population genetic structuring over time. We used microsatellite DNA data from American mink (Neovison vison) to determine whether the removal of this predator on the Koster Islands archipelago and the nearby Swedish mainland affected genetic variation over six consecutive years of mink culling by trappers as part of a population control programme. We found that on Koster Islands allelic richness decreased (from on average 4.53 to 3.55), genetic structuring increased, and effective population size did not change. In contrast, the mink population from the Swedish coast showed no changes in genetic diversity or structure, suggesting the stability of this population over 6 years of culling. Effective population size did not change over time but was higher on the coast than on the islands across all years. Migration rates from the islands to the coast were almost two times higher than from the coast to the islands. Most migrants leaving the coast were localised on the southern edge of the archipelago, as expected from the direction of the sea current between the two sites. Genetic monitoring provided valuable information on temporal changes in the population of American mink suggesting that this approach can be used to evaluate and improve control programmes of invasive vertebrates.

Using chemical organization theory for model checking

PubMed Central

Kaleta, Christoph; Richter, Stephan; Dittrich, Peter

2009-01-01

Motivation: The increasing number and complexity of biomodels makes automatic procedures for checking the models' properties and quality necessary. Approaches like elementary mode analysis, flux balance analysis, deficiency analysis and chemical organization theory (OT) require only the stoichiometric structure of the reaction network for derivation of valuable information. In formalisms like Systems Biology Markup Language (SBML), however, information about the stoichiometric coefficients required for an analysis of chemical organizations can be hidden in kinetic laws. Results: First, we introduce an algorithm that uncovers stoichiometric information that might be hidden in the kinetic laws of a reaction network. This allows us to apply OT to SBML models using modifiers. Second, using the new algorithm, we performed a large-scale analysis of the 185 models contained in the manually curated BioModels Database. We found that for 41 models (22%) the set of organizations changes when modifiers are considered correctly. We discuss one of these models in detail (BIOMD149, a combined model of the ERK- and Wnt-signaling pathways), whose set of organizations drastically changes when modifiers are considered. Third, we found inconsistencies in 5 models (3%) and identified their characteristics. Compared with flux-based methods, OT is able to identify those species and reactions more accurately [in 26 cases (14%)] that can be present in a long-term simulation of the model. We conclude that our approach is a valuable tool that helps to improve the consistency of biomodels and their repositories. Availability: All data and a JAVA applet to check SBML-models is available from http://www.minet.uni-jena.de/csb/prj/ot/tools Contact: dittrich@minet.uni-jena.de Supplementary information: Supplementary data are available at Bioinformatics online. PMID:19468053

Molecular Diversity and Population Structure of a Worldwide Collection of Cultivated Tetraploid Alfalfa (Medicago sativa subsp. sativa L.) Germplasm as Revealed by Microsatellite Markers

PubMed Central

Qiang, Haiping; Chen, Zhihong; Zhang, Zhengli; Wang, Xuemin; Gao, Hongwen; Wang, Zan

2015-01-01

Information on genetic diversity and population structure of a tetraploid alfalfa collection might be valuable in effective use of the genetic resources. A set of 336 worldwide genotypes of tetraploid alfalfa (Medicago sativa subsp. sativa L.) was genotyped using 85 genome-wide distributed SSR markers to reveal the genetic diversity and population structure in the alfalfa. Genetic diversity analysis identified a total of 1056 alleles across 85 marker loci. The average expected heterozygosity and polymorphism information content values were 0.677 and 0.638, respectively, showing high levels of genetic diversity in the cultivated tetraploid alfalfa germplasm. Comparison of genetic characteristics across chromosomes indicated regions of chromosomes 2 and 3 had the highest genetic diversity. A higher genetic diversity was detected in alfalfa landraces than that of wild materials and cultivars. Two populations were identified by the model-based population structure, principal coordinate and neighbor-joining analyses, corresponding to China and other parts of the world. However, lack of strictly correlation between clustering and geographic origins suggested extensive germplasm exchanges of alfalfa germplasm across diverse geographic regions. The quantitative analysis of the genetic diversity and population structure in this study could be useful for genetic and genomic analysis and utilization of the genetic variation in alfalfa breeding. PMID:25901573

[Financing of regional occupational health service centers: structure and financial criteria in years 2000-2001].

PubMed

Rydlewska-Liszkowska, Izabela

2003-01-01

The rational planning and financing of occupational health services at the national level have to be based on an appropriate system of information about individual units and their financial status that could illustrate their financial administration. This is required not only in view of the internal needs of public money management, but also in view of the national health accounts. The major task in this regard is to assess the level and structure of financing to individual units and to check the soundness of criteria used in the process of supplying financial means. The results of such an analysis can be a valuable source of information for planning carried out also by the institutions which provide funds to cover the cost of tasks performed by individual units. The aim of the project implemented by the Nofer Institute of Occupational Medicine was to collect, process and analyze data on the level and structure of financing of provincial occupational medicine centers. In this paper, the objectives, methodology and analytical tools are discussed. The results and structural data on the level and structure of financing of regional occupational health services centers covering a two-year period are presented. At the same time, the criteria for allocating funds were identified, which made it possible to evaluate the situation and to propose new solutions.

Modeling Protein Excited-state Structures from "Over-length" Chemical Cross-links.

PubMed

Ding, Yue-He; Gong, Zhou; Dong, Xu; Liu, Kan; Liu, Zhu; Liu, Chao; He, Si-Min; Dong, Meng-Qiu; Tang, Chun

2017-01-27

Chemical cross-linking coupled with mass spectroscopy (CXMS) provides proximity information for the cross-linked residues and is used increasingly for modeling protein structures. However, experimentally identified cross-links are sometimes incompatible with the known structure of a protein, as the distance calculated between the cross-linked residues far exceeds the maximum length of the cross-linker. The discrepancies may persist even after eliminating potentially false cross-links and excluding intermolecular ones. Thus the "over-length" cross-links may arise from alternative excited-state conformation of the protein. Here we present a method and associated software DynaXL for visualizing the ensemble structures of multidomain proteins based on intramolecular cross-links identified by mass spectrometry with high confidence. Representing the cross-linkers and cross-linking reactions explicitly, we show that the protein excited-state structure can be modeled with as few as two over-length cross-links. We demonstrate the generality of our method with three systems: calmodulin, enzyme I, and glutamine-binding protein, and we show that these proteins alternate between different conformations for interacting with other proteins and ligands. Taken together, the over-length chemical cross-links contain valuable information about protein dynamics, and our findings here illustrate the relationship between dynamic domain movement and protein function. © 2017 by The American Society for Biochemistry and Molecular Biology, Inc.

Exploring the Microbiome of Callinectes sapidus (Maryland Blue Crab)

PubMed Central

Reed, Elizabeth; Ottesen, Andrea

2018-01-01

ABSTRACT The Maryland blue crab (Callinectes sapidus) is a treasured food, especially in areas surrounding the Chesapeake Bay. It has huge economic impact on commerce, and thus, understanding the bacterial, fungal, and viral constituents of its microbiome provides valuable information to safely manage aquaculture, handling, and cooking of this valuable commodity. PMID:29853506

Searching Choices: Quantifying Decision-Making Processes Using Search Engine Data.

PubMed

Moat, Helen Susannah; Olivola, Christopher Y; Chater, Nick; Preis, Tobias

2016-07-01

When making a decision, humans consider two types of information: information they have acquired through their prior experience of the world, and further information they gather to support the decision in question. Here, we present evidence that data from search engines such as Google can help us model both sources of information. We show that statistics from search engines on the frequency of content on the Internet can help us estimate the statistical structure of prior experience; and, specifically, we outline how such statistics can inform psychological theories concerning the valuation of human lives, or choices involving delayed outcomes. Turning to information gathering, we show that search query data might help measure human information gathering, and it may predict subsequent decisions. Such data enable us to compare information gathered across nations, where analyses suggest, for example, a greater focus on the future in countries with a higher per capita GDP. We conclude that search engine data constitute a valuable new resource for cognitive scientists, offering a fascinating new tool for understanding the human decision-making process. Copyright © 2016 The Authors. Topics in Cognitive Science published by Wiley Periodicals, Inc. on behalf of Cognitive Science Society.

HPLC retention thermodynamics of grape and wine tannins.

PubMed

Barak, Jennifer A; Kennedy, James A

2013-05-08

The effect of grape and wine tannin structure on retention thermodynamics under reversed-phase high-performance liquid chromatography conditions on a polystyrene divinylbenzene column was investigated. On the basis of retention response to temperature, an alternative retention factor was developed to approximate the combined temperature response of the complex, unresolvable tannin mixture. This alternative retention factor was based upon relative tannin peak areas separated by an abrupt change in solvent gradient. Using this alternative retention factor, retention thermodynamics were calculated. Van't Hoff relationships of the natural log of the alternative retention factor against temperature followed Kirchoff's relationship. An inverse quadratic equation was fit to the data, and from this the thermodynamic parameters for tannin retention were calculated. All tannin fractions exhibited exothermic, spontaneous interaction, with enthalpy-entropy compensation observed. Normalizing for tannin size, distinct tannin compositional effects on thermodynamic parameters were observed. The results of this study indicate that HPLC can be valuable for measuring the thermodynamics of tannin interaction with a hydrophobic surface and provides a potentially valuable alternative to calorimetry. Furthermore, the information gathered may provide insight into understanding red wine astringency quality.

Mineralogical Approaches to Sourcing Pipes and Figurines from the Eastern Woodlands, U.S.A.

USGS Publications Warehouse

Wisseman, S.U.; Moore, D.M.; Hughes, R.E.; Hynes, M.R.; Emerson, T.E.

2002-01-01

Provenance studies of stone artifacts often rely heavily upon chemical techniques such as neutron activation analysis. However, stone specimens with very similar chemical composition can have different mineralogies (distinctive crystalline structures as well as variations within the same mineral) that are not revealed by multielemental techniques. Because mineralogical techniques are often cheap and usually nondestructive, beginning with mineralogy allows the researcher to gain valuable information and then to be selective about how many samples are submitted for expensive and somewhat destructive chemical analysis, thus conserving both valuable samples and funds. Our University of Illinois team of archaeologists and geologists employs Portable Infrared Mineral Analyzer (PIMA) spectroscopy, X-ray diffraction (XRD), and Sequential acid dissolution/XRD/Inductively coupled plasma (SAD-XRD-ICP) analyses. Two case studies of Hopewellian pipes and Mississippian figurines illustrate this mineralogical approach. The results for both studies identify sources relatively close to the sites where the artifacts were recovered: Sterling, Illinois (rather than Ohio) for the (Hopewell) pipes and Missouri (rather than Arkansas or Oklahoma) for the Cahokia figurines. ?? 2002 Wiley Periodicals, Inc.

The complete chloroplast genome of Cinnamomum camphora and its comparison with related Lauraceae species.

PubMed

Chen, Caihui; Zheng, Yongjie; Liu, Sian; Zhong, Yongda; Wu, Yanfang; Li, Jiang; Xu, Li-An; Xu, Meng

2017-01-01

Cinnamomum camphora , a member of the Lauraceae family, is a valuable aromatic and timber tree that is indigenous to the south of China and Japan. All parts of Cinnamomum camphora have secretory cells containing different volatile chemical compounds that are utilized as herbal medicines and essential oils. Here, we reported the complete sequencing of the chloroplast genome of Cinnamomum camphora using illumina technology. The chloroplast genome of Cinnamomum camphora is 152,570 bp in length and characterized by a relatively conserved quadripartite structure containing a large single copy region of 93,705 bp, a small single copy region of 19,093 bp and two inverted repeat (IR) regions of 19,886 bp. Overall, the genome contained 123 coding regions, of which 15 were repeated in the IR regions. An analysis of chloroplast sequence divergence revealed that the small single copy region was highly variable among the different genera in the Lauraceae family. A total of 40 repeat structures and 83 simple sequence repeats were detected in both the coding and non-coding regions. A phylogenetic analysis indicated that Calycanthus is most closely related to Lauraceae , both being members of Laurales , which forms a sister group to Magnoliids . The complete sequence of the chloroplast of Cinnamomum camphora will aid in in-depth taxonomical studies of the Lauraceae family in the future. The genetic sequence information will also have valuable applications for chloroplast genetic engineering.

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

Helmich, Kate E.; Pereira, Jose Henrique; Gall, Daniel L.

Here, lignin is a combinatorial polymer comprising monoaromatic units that are linked via covalent bonds. Although lignin is a potential source of valuable aromatic chemicals, its recalcitrance to chemical or biological digestion presents major obstacles to both the production of second-generation biofuels and the generation of valuable coproducts from lignin's monoaromatic units. Degradation of lignin has been relatively well characterized in fungi, but it is less well understood in bacteria. A catabolic pathway for the enzymatic breakdown of aromatic oligomers linked via β-aryl ether bonds typically found in lignin has been reported in the bacterium Sphingobium sp. SYK-6. Here, wemore » present x-ray crystal structures and biochemical characterization of the glutathione-dependent β-etherases, LigE and LigF, from this pathway. The crystal structures show that both enzymes belong to the canonical two-domain fold and glutathione binding site architecture of the glutathione S-transferase family. Mutagenesis of the conserved active site serine in both LigE and LigF shows that, whereas the enzymatic activity is reduced, this amino acid side chain is not absolutely essential for catalysis. The results include descriptions of cofactor binding sites, substrate binding sites, and catalytic mechanisms. Because β-aryl ether bonds account for 50–70% of all interunit linkages in lignin, understanding the mechanism of enzymatic β-aryl ether cleavage has significant potential for informing ongoing studies on the valorization of lignin.« less

G Protein-Coupled Estrogen Receptor (GPER) Agonist Dual Binding Mode Analyses toward Understanding of its Activation Mechanism: A Comparative Homology Modeling Approach.

PubMed

Arnatt, Christopher K; Zhang, Yan

2013-07-01

G protein-coupled estrogen receptor (GPER) has been shown to be important in several disease states such as estrogen sensitive cancers. While several selective ligands have been identified for the receptor, little is known about how they interact with GPER and how their structures influence their activity. Specifically, within one series of ligands, whose structure varied only at one position, the replacement of a hydrogen atom with an acetyl group changed a potent antagonist into a potent agonist. In this study, two GPER homology models were constructed based on the x-ray crystal structures of both the active and inactive β 2 -adrenergic receptors (β 2 AR) in an effort to characterize the differences of binding modes between agonists and antagonists to the receptor, and to understand their activity in relation to their structures. The knowledge attained in this study is expected to provide valuable information on GPER ligands structure activity relationship to benefit future rational design of potent agonists and antagonists of the receptor for potential therapeutic applications.

G Protein-Coupled Estrogen Receptor (GPER) Agonist Dual Binding Mode Analyses toward Understanding of its Activation Mechanism: A Comparative Homology Modeling Approach

PubMed Central

Arnatt, Christopher K.; Zhang, Yan

2015-01-01

G protein-coupled estrogen receptor (GPER) has been shown to be important in several disease states such as estrogen sensitive cancers. While several selective ligands have been identified for the receptor, little is known about how they interact with GPER and how their structures influence their activity. Specifically, within one series of ligands, whose structure varied only at one position, the replacement of a hydrogen atom with an acetyl group changed a potent antagonist into a potent agonist. In this study, two GPER homology models were constructed based on the x-ray crystal structures of both the active and inactive β2-adrenergic receptors (β2AR) in an effort to characterize the differences of binding modes between agonists and antagonists to the receptor, and to understand their activity in relation to their structures. The knowledge attained in this study is expected to provide valuable information on GPER ligands structure activity relationship to benefit future rational design of potent agonists and antagonists of the receptor for potential therapeutic applications. PMID:26229572

Label Information Guided Graph Construction for Semi-Supervised Learning.

PubMed

Zhuang, Liansheng; Zhou, Zihan; Gao, Shenghua; Yin, Jingwen; Lin, Zhouchen; Ma, Yi

2017-09-01

In the literature, most existing graph-based semi-supervised learning methods only use the label information of observed samples in the label propagation stage, while ignoring such valuable information when learning the graph. In this paper, we argue that it is beneficial to consider the label information in the graph learning stage. Specifically, by enforcing the weight of edges between labeled samples of different classes to be zero, we explicitly incorporate the label information into the state-of-the-art graph learning methods, such as the low-rank representation (LRR), and propose a novel semi-supervised graph learning method called semi-supervised low-rank representation. This results in a convex optimization problem with linear constraints, which can be solved by the linearized alternating direction method. Though we take LRR as an example, our proposed method is in fact very general and can be applied to any self-representation graph learning methods. Experiment results on both synthetic and real data sets demonstrate that the proposed graph learning method can better capture the global geometric structure of the data, and therefore is more effective for semi-supervised learning tasks.

The U.S. Dairy Forage Research Center (USDFRC) Condensed Tannin NMR Database.

PubMed

Zeller, Wayne E; Schatz, Paul F

2017-06-28

This Perspective describes a solution-state NMR database for flavan-3-ol monomers and condensed tannin dimers through tetramers obtained from the literature to 2015, containing data searchable by structure, molecular formula, degrees of polymerization, and 1 H and 13 C chemical shifts of the condensed tannins. Citations for all literature references are provided and should serve as valuable resource for scientists working in the field of condensed tannin research. The database will be periodically updated as additional information becomes available, typically on a yearly basis and is available for use, free of charge, from the U.S. Dairy Forage Research Center (USDFRC) Website.

Extracting knowledge from the World Wide Web

PubMed Central

Henzinger, Monika; Lawrence, Steve

2004-01-01

The World Wide Web provides a unprecedented opportunity to automatically analyze a large sample of interests and activity in the world. We discuss methods for extracting knowledge from the web by randomly sampling and analyzing hosts and pages, and by analyzing the link structure of the web and how links accumulate over time. A variety of interesting and valuable information can be extracted, such as the distribution of web pages over domains, the distribution of interest in different areas, communities related to different topics, the nature of competition in different categories of sites, and the degree of communication between different communities or countries. PMID:14745041

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

Mukamel, Shaul, E-mail: smukamel@uci.edu; Bakker, Huib J.

Multidimensional signals are generated by subjecting molecules to sequences of short optical pulses and recording correlation plots related to the various controlled delay periods. These techniques which span all the way from the THz to the x-ray regimes provide qualitatively new structural and dynamical molecular information not available from conventional one-dimensional techniques. This issue surveys the recent experimental and theoretical progresses in this rapidly developing 20 year old field which illustrates the novel insights provided by multidimensional techniques into electronic and nuclear motions. It should serve as a valuable source for experts in the field and help introduce newcomers tomore » this exciting and challenging branch of nonlinear spectroscopy.« less

In the right place at the right time: visualizing and understanding mRNA localization

PubMed Central

Buxbaum, Adina R.; Haimovich, Gal

2015-01-01

The spatial regulation of protein translation is an efficient way to create functional and structural asymmetries in cells. Recent research has furthered our understanding of how individual cells spatially organize protein synthesis, by applying innovative technology to characterize the relationship between mRNAs and their regulatory proteins, single-mRNA trafficking dynamics, physiological effects of abrogating mRNA localization in vivo and for endogenous mRNA labelling. The implementation of new imaging technologies has yielded valuable information on mRNA localization, for example, by observing single molecules in tissues. The emerging movements and localization patterns of mRNAs in morphologically distinct unicellular organisms and in neurons have illuminated shared and specialized mechanisms of mRNA localization, and this information is complemented by transgenic and biochemical techniques that reveal the biological consequences of mRNA mislocalization. PMID:25549890

Perspectives from the frontlines: palliative care providers' expectations of Canada's compassionate care benefit programme.

PubMed

Giesbrecht, Melissa; Crooks, Valorie A; Williams, Allison

2010-11-01

Recognising their valuable role as key informants, this study examines the perspectives of front-line palliative care providers (FLPCP) regarding a social benefit programme in Canada designed to support family caregivers at end-of-life, namely the Compassionate Care Benefit (CCB). The CCB's purpose is to provide income assistance and job security to family caregivers who take temporary leave from employment to care for a dying family member. Contributing to an evaluative study that aims to provide policy-relevant recommendations about the CCB, this analysis draws on semi-structured interviews undertaken in 2007/2008 with FLPCPs (n = 50) from across Canada. Although participants were not explicitly asked during interviews about their expectations of the CCB, thematic content analysis revealed 'expectations' as a key finding. Through participants' discussions of their knowledge of and familiarity with the CCB, specific expectations were identified and grouped into four categories: (1) temporal; (2) financial; (3) informational; and (4) administrative. Findings demonstrate that participants expect the CCB to provide: (1) an adequate length of leave time from work, which is reflective of the uncertain nature of caregiving at end-of-life; (2) adequate financial support; (3) information on the programme to be disseminated to FLPCPs so that they may share it with others; and (4) a simple, clear, and quick application process. FLPCPs hold unique expertise, and ultimately the power to shape uptake of the CCB. As such, their expectations of the CCB contribute valuable knowledge from which relevant policy recommendations can be made to better meet the needs of family caregivers and FLPCPs alike. © 2010 Blackwell Publishing Ltd.

The impact of real-time and predictive traffic information on travelers' behavior on the I-4 corridor. Final report.

DOT National Transportation Integrated Search

2003-07-01

Real time and predicted traffic information plays a key role in the successful implementation of advanced traveler information systems (ATIS) and advance traffic management systems (ATMS). Traffic information is essentially valuable to both transport...

Reading PDB: perception of molecules from 3D atomic coordinates.

PubMed

Urbaczek, Sascha; Kolodzik, Adrian; Groth, Inken; Heuser, Stefan; Rarey, Matthias

2013-01-28

The analysis of small molecule crystal structures is a common way to gather valuable information for drug development. The necessary structural data is usually provided in specific file formats containing only element identities and three-dimensional atomic coordinates as reliable chemical information. Consequently, the automated perception of molecular structures from atomic coordinates has become a standard task in cheminformatics. The molecules generated by such methods must be both chemically valid and reasonable to provide a reliable basis for subsequent calculations. This can be a difficult task since the provided coordinates may deviate from ideal molecular geometries due to experimental uncertainties or low resolution. Additionally, the quality of the input data often differs significantly thus making it difficult to distinguish between actual structural features and mere geometric distortions. We present a method for the generation of molecular structures from atomic coordinates based on the recently published NAOMI model. By making use of this consistent chemical description, our method is able to generate reliable results even with input data of low quality. Molecules from 363 Protein Data Bank (PDB) entries could be perceived with a success rate of 98%, a result which could not be achieved with previously described methods. The robustness of our approach has been assessed by processing all small molecules from the PDB and comparing them to reference structures. The complete data set can be processed in less than 3 min, thus showing that our approach is suitable for large scale applications.

Spectral behavior of hydrated sulfate salts: implications for Europa mission spectrometer design

NASA Technical Reports Server (NTRS)

Dalton, James Bradley 3rd

2003-01-01

Remote sensing of the surface of Europa with near-infrared instruments has suggested the presence of hydrated materials, including sulfate salts. Attention has been focused on these salts for the information they might yield regarding the evolution of a putative interior ocean, and the evaluation of its astrobiological potential. These materials exhibit distinct infrared absorption features due to bound water. The interactions of this water with the host molecules lead to fine structure that can be used to discriminate among these materials on the basis of their spectral behavior. This fine structure is even more pronounced at the low temperatures prevalent on icy satellites. Examination of hydrated sulfate salt spectra measured under cryogenic temperature conditions provides realistic constraints for future remote-sensing missions to Europa. In particular, it suggests that a spectrometer system capable of 2-5 nm spectral resolution or better, with a spatial resolution approaching 100 m, would be able to differentiate among proposed hydrated surface materials, if present, and constrain their distributions across the surface. Such information would provide valuable insights into the evolutionary history of Europa.

mpMoRFsDB: a database of molecular recognition features in membrane proteins.

PubMed

Gypas, Foivos; Tsaousis, Georgios N; Hamodrakas, Stavros J

2013-10-01

Molecular recognition features (MoRFs) are small, intrinsically disordered regions in proteins that undergo a disorder-to-order transition on binding to their partners. MoRFs are involved in protein-protein interactions and may function as the initial step in molecular recognition. The aim of this work was to collect, organize and store all membrane proteins that contain MoRFs. Membrane proteins constitute ∼30% of fully sequenced proteomes and are responsible for a wide variety of cellular functions. MoRFs were classified according to their secondary structure, after interacting with their partners. We identified MoRFs in transmembrane and peripheral membrane proteins. The position of transmembrane protein MoRFs was determined in relation to a protein's topology. All information was stored in a publicly available mySQL database with a user-friendly web interface. A Jmol applet is integrated for visualization of the structures. mpMoRFsDB provides valuable information related to disorder-based protein-protein interactions in membrane proteins. http://bioinformatics.biol.uoa.gr/mpMoRFsDB

High speed ultra-broadband amplitude modulators with ultrahigh extinction >65 dB.

PubMed

Liu, S; Cai, H; DeRose, C T; Davids, P; Pomerene, A; Starbuck, A L; Trotter, D C; Camacho, R; Urayama, J; Lentine, A

2017-05-15

We experimentally demonstrate ultrahigh extinction ratio (>65 dB) amplitude modulators (AMs) that can be electrically tuned to operate across a broad spectral range of 160 nm from 1480 - 1640 nm and 95 nm from 1280 - 1375 nm. Our on-chip AMs employ one extra coupler compared with conventional Mach-Zehnder interferometers (MZI), thus form a cascaded MZI (CMZI) structure. Either directional or adiabatic couplers are used to compose the CMZI AMs and experimental comparisons are made between these two different structures. We investigate the performance of CMZI AMs under extreme conditions such as using 95:5 split ratio couplers and unbalanced waveguide losses. Electro-optic phase shifters are also integrated in the CMZI AMs for high-speed operation. Finally, we investigate the output optical phase when the amplitude is modulated, which provides us valuable information when both amplitude and phase are to be controlled. Our demonstration not only paves the road to applications such as quantum information processing that requires high extinction ratio AMs but also significantly alleviates the tight fabrication tolerance needed for large-scale integrated photonics.

Scene text recognition in mobile applications by character descriptor and structure configuration.

PubMed

Yi, Chucai; Tian, Yingli

2014-07-01

Text characters and strings in natural scene can provide valuable information for many applications. Extracting text directly from natural scene images or videos is a challenging task because of diverse text patterns and variant background interferences. This paper proposes a method of scene text recognition from detected text regions. In text detection, our previously proposed algorithms are applied to obtain text regions from scene image. First, we design a discriminative character descriptor by combining several state-of-the-art feature detectors and descriptors. Second, we model character structure at each character class by designing stroke configuration maps. Our algorithm design is compatible with the application of scene text extraction in smart mobile devices. An Android-based demo system is developed to show the effectiveness of our proposed method on scene text information extraction from nearby objects. The demo system also provides us some insight into algorithm design and performance improvement of scene text extraction. The evaluation results on benchmark data sets demonstrate that our proposed scheme of text recognition is comparable with the best existing methods.

Raman imaging at biological interfaces: applications in breast cancer diagnosis.

PubMed

Surmacki, Jakub; Musial, Jacek; Kordek, Radzislaw; Abramczyk, Halina

2013-05-24

One of the most important areas of Raman medical diagnostics is identification and characterization of cancerous and noncancerous tissues. The methods based on Raman scattering has shown significant potential for probing human breast tissue to provide valuable information for early diagnosis of breast cancer. A vibrational fingerprint from the biological tissue provides information which can be used to identify, characterize and discriminate structures in breast tissue, both in the normal and cancerous environment. The paper reviews recent progress in understanding structure and interactions at biological interfaces of the human tissue by using confocal Raman imaging and IR spectroscopy. The important differences between the noncancerous and cancerous human breast tissues were found in regions characteristic for vibrations of carotenoids, fatty acids, proteins, and interfacial water. Particular attention was paid to the role played by unsaturated fatty acids and their derivatives as well as carotenoids and interfacial water. We demonstrate that Raman imaging has reached a clinically relevant level in regard to breast cancer diagnosis applications. The results presented in the paper may have serious implications on understanding mechanisms of interactions in living cells under realistically crowded conditions of biological tissue.

Screening protein – Single stranded RNA complexes by NMR spectroscopy for structure determination☆

PubMed Central

Foot, Jaelle N.; Feracci, Mikael; Dominguez, Cyril

2014-01-01

In the past few years, RNA molecules have been revealed to be at the center of numerous biological processes. Long considered as passive molecules transferring genetic information from DNA to proteins, it is now well established that RNA molecules play important regulatory roles. Associated with that, the number of identified RNA binding proteins (RBPs) has increased considerably and mutations in RNA molecules or RBP have been shown to cause various diseases, such as cancers. It is therefore crucial to understand at the molecular level how these proteins specifically recognise their RNA targets in order to design new generation drug therapies targeting protein–RNA complexes. Nuclear magnetic resonance (NMR) is a particularly well-suited technique to study such protein–RNA complexes at the atomic level and can provide valuable information for new drug discovery programs. In this article, we describe the NMR strategy that we and other laboratories use for screening optimal conditions necessary for structural studies of protein-single stranded RNA complexes, using two proteins, Sam68 and T-STAR, as examples. PMID:24096002

Spectral behavior of hydrated sulfate salts: implications for Europa mission spectrometer design.

PubMed

Dalton, James Bradley

2003-01-01

Remote sensing of the surface of Europa with near-infrared instruments has suggested the presence of hydrated materials, including sulfate salts. Attention has been focused on these salts for the information they might yield regarding the evolution of a putative interior ocean, and the evaluation of its astrobiological potential. These materials exhibit distinct infrared absorption features due to bound water. The interactions of this water with the host molecules lead to fine structure that can be used to discriminate among these materials on the basis of their spectral behavior. This fine structure is even more pronounced at the low temperatures prevalent on icy satellites. Examination of hydrated sulfate salt spectra measured under cryogenic temperature conditions provides realistic constraints for future remote-sensing missions to Europa. In particular, it suggests that a spectrometer system capable of 2-5 nm spectral resolution or better, with a spatial resolution approaching 100 m, would be able to differentiate among proposed hydrated surface materials, if present, and constrain their distributions across the surface. Such information would provide valuable insights into the evolutionary history of Europa.

Quantification of Soil Pore Structure Based on Minkowski-Functions

NASA Astrophysics Data System (ADS)

Vogel, H.; Weller, U.; Schlüter, S.

2009-05-01

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

Effects of temperature on bridge dynamic properties : final report.

DOT National Transportation Integrated Search

2015-12-01

Structural health monitoring (SHM) using ambient vibration has become a valuable tool in : evaluating and assessing the condition of civil structures. For bridge structures, a vibrationbased : SHM system uses the dynamic response of a bridge to measu...

Preliminary Study of Bioinformatics Patents and Their Classifications Registered in the KIPRIS Database.

PubMed

Park, Hyun-Seok

2012-12-01

Whereas a vast amount of new information on bioinformatics is made available to the public through patents, only a small set of patents are cited in academic papers. A detailed analysis of registered bioinformatics patents, using the existing patent search system, can provide valuable information links between science and technology. However, it is extremely difficult to select keywords to capture bioinformatics patents, reflecting the convergence of several underlying technologies. No single word or even several words are sufficient to identify such patents. The analysis of patent subclasses can provide valuable information. In this paper, I did a preliminary study of the current status of bioinformatics patents and their International Patent Classification (IPC) groups registered in the Korea Intellectual Property Rights Information Service (KIPRIS) database.

KneeTex: an ontology-driven system for information extraction from MRI reports.

PubMed

Spasić, Irena; Zhao, Bo; Jones, Christopher B; Button, Kate

2015-01-01

In the realm of knee pathology, magnetic resonance imaging (MRI) has the advantage of visualising all structures within the knee joint, which makes it a valuable tool for increasing diagnostic accuracy and planning surgical treatments. Therefore, clinical narratives found in MRI reports convey valuable diagnostic information. A range of studies have proven the feasibility of natural language processing for information extraction from clinical narratives. However, no study focused specifically on MRI reports in relation to knee pathology, possibly due to the complexity of knee anatomy and a wide range of conditions that may be associated with different anatomical entities. In this paper we describe KneeTex, an information extraction system that operates in this domain. As an ontology-driven information extraction system, KneeTex makes active use of an ontology to strongly guide and constrain text analysis. We used automatic term recognition to facilitate the development of a domain-specific ontology with sufficient detail and coverage for text mining applications. In combination with the ontology, high regularity of the sublanguage used in knee MRI reports allowed us to model its processing by a set of sophisticated lexico-semantic rules with minimal syntactic analysis. The main processing steps involve named entity recognition combined with coordination, enumeration, ambiguity and co-reference resolution, followed by text segmentation. Ontology-based semantic typing is then used to drive the template filling process. We adopted an existing ontology, TRAK (Taxonomy for RehAbilitation of Knee conditions), for use within KneeTex. The original TRAK ontology expanded from 1,292 concepts, 1,720 synonyms and 518 relationship instances to 1,621 concepts, 2,550 synonyms and 560 relationship instances. This provided KneeTex with a very fine-grained lexico-semantic knowledge base, which is highly attuned to the given sublanguage. Information extraction results were evaluated on a test set of 100 MRI reports. A gold standard consisted of 1,259 filled template records with the following slots: finding, finding qualifier, negation, certainty, anatomy and anatomy qualifier. KneeTex extracted information with precision of 98.00 %, recall of 97.63 % and F-measure of 97.81 %, the values of which are in line with human-like performance. KneeTex is an open-source, stand-alone application for information extraction from narrative reports that describe an MRI scan of the knee. Given an MRI report as input, the system outputs the corresponding clinical findings in the form of JavaScript Object Notation objects. The extracted information is mapped onto TRAK, an ontology that formally models knowledge relevant for the rehabilitation of knee conditions. As a result, formally structured and coded information allows for complex searches to be conducted efficiently over the original MRI reports, thereby effectively supporting epidemiologic studies of knee conditions.

76 FR 23540 - Proposed Information Collection; Comment Request; Annual Survey of Manufactures

Federal Register 2010, 2011, 2012, 2013, 2014

2011-04-27

... provides valuable information to private companies, research organizations, and trade associations... DEPARTMENT OF COMMERCE Census Bureau Proposed Information Collection; Comment Request; Annual... information collections, as required by the Paperwork Reduction Act of 1995, Public Law 104-13 (44 U.S.C. 3506...

bpRNA: large-scale automated annotation and analysis of RNA secondary structure.

PubMed

Danaee, Padideh; Rouches, Mason; Wiley, Michelle; Deng, Dezhong; Huang, Liang; Hendrix, David

2018-05-09

While RNA secondary structure prediction from sequence data has made remarkable progress, there is a need for improved strategies for annotating the features of RNA secondary structures. Here, we present bpRNA, a novel annotation tool capable of parsing RNA structures, including complex pseudoknot-containing RNAs, to yield an objective, precise, compact, unambiguous, easily-interpretable description of all loops, stems, and pseudoknots, along with the positions, sequence, and flanking base pairs of each such structural feature. We also introduce several new informative representations of RNA structure types to improve structure visualization and interpretation. We have further used bpRNA to generate a web-accessible meta-database, 'bpRNA-1m', of over 100 000 single-molecule, known secondary structures; this is both more fully and accurately annotated and over 20-times larger than existing databases. We use a subset of the database with highly similar (≥90% identical) sequences filtered out to report on statistical trends in sequence, flanking base pairs, and length. Both the bpRNA method and the bpRNA-1m database will be valuable resources both for specific analysis of individual RNA molecules and large-scale analyses such as are useful for updating RNA energy parameters for computational thermodynamic predictions, improving machine learning models for structure prediction, and for benchmarking structure-prediction algorithms.

Test Expectancy and Memory for Important Information

PubMed Central

Middlebrooks, Catherine D.; Murayama, Kou; Castel, Alan D.

2016-01-01

Prior research suggests that learners study and remember information differently depending upon the type of test they expect to later receive. The current experiments investigate how testing expectations impact the study of and memory for valuable information. Participants studied lists of words ranging in value from 1–10 points with the goal being to maximize their score on a later memory test. Half of the participants were told to expect a recognition test after each list, while the other half were told to expect a recall test. After several lists of receiving tests congruent with expectations, participants studying for a recognition test instead received an unexpected recall test. In Experiment 1, participants who had studied for a recognition test recalled less of the valuable information than participants anticipating the recall format. These participants continued to attend less to item value on future (expected) recall tests than participants who had only ever experienced recall testing. When the recognition tests were made more demanding in Experiment 2, value-based recall improved relative to Experiment 1: though memory for the valuable information remained superior when participants studied with the expectation of having to recall the information, there were no longer significant differences after accounting for recall testing experience. Thus, recall-based testing encouraged strategic, value-based encoding and enhanced retrieval of important information, while recognition testing in some cases limited value-based study and memory. These results extend prior work concerning the impact of testing expectations on memory, offering further insight into how people study important information. PMID:28095010

Foundations of Full Text Electronic Information Delivery Systems. Implications for Information Professionals.

ERIC Educational Resources Information Center

Kibirige, Harry M.

Information has become an increasingly valuable commodity. Access to full-text information, containing text, images, and in some cases, sound, is becoming vital to decision-making for organizations as well as individuals. The book covers the following topics: (1) the information marketplace in a cyberculture; (2) the telecommunications foundation…

Non a Priori Automatic Discovery of 3D Chemical Patterns: Application to Mutagenicity.

PubMed

Rabatel, Julien; Fannes, Thomas; Lepailleur, Alban; Le Goff, Jérémie; Crémilleux, Bruno; Ramon, Jan; Bureau, Ronan; Cuissart, Bertrand

2017-10-01

This article introduces a new type of structural fragment called a geometrical pattern. Such geometrical patterns are defined as molecular graphs that include a labelling of atoms together with constraints on interatomic distances. The discovery of geometrical patterns in a chemical dataset relies on the induction of multiple decision trees combined in random forests. Each computational step corresponds to a refinement of a preceding set of constraints, extending a previous geometrical pattern. This paper focuses on the mutagenicity of chemicals via the definition of structural alerts in relation with these geometrical patterns. It follows an experimental assessment of the main geometrical patterns to show how they can efficiently originate the definition of a chemical feature related to a chemical function or a chemical property. Geometrical patterns have provided a valuable and innovative approach to bring new pieces of information for discovering and assessing structural characteristics in relation to a particular biological phenotype. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Normal age-related brain morphometric changes: nonuniformity across cortical thickness, surface area and gray matter volume?

PubMed

Lemaitre, Herve; Goldman, Aaron L; Sambataro, Fabio; Verchinski, Beth A; Meyer-Lindenberg, Andreas; Weinberger, Daniel R; Mattay, Venkata S

2012-03-01

Normal aging is accompanied by global as well as regional structural changes. While these age-related changes in gray matter volume have been extensively studied, less has been done using newer morphological indexes, such as cortical thickness and surface area. To this end, we analyzed structural images of 216 healthy volunteers, ranging from 18 to 87 years of age, using a surface-based automated parcellation approach. Linear regressions of age revealed a concomitant global age-related reduction in cortical thickness, surface area and volume. Cortical thickness and volume collectively confirmed the vulnerability of the prefrontal cortex, whereas in other cortical regions, such as in the parietal cortex, thickness was the only measure sensitive to the pronounced age-related atrophy. No cortical regions showed more surface area reduction than the global average. The distinction between these morphological measures may provide valuable information to dissect age-related structural changes of the brain, with each of these indexes probably reflecting specific histological changes occurring during aging. Published by Elsevier Inc.

A critical review on the interaction of substrate nutrient balance and microbial community structure and function in anaerobic co-digestion.

PubMed

Xu, Rong; Zhang, Kai; Liu, Pu; Khan, Aman; Xiong, Jian; Tian, Fake; Li, Xiangkai

2018-01-01

Anaerobic co-digestion generally results in a higher yield of biogas than mono-digestion, hence co-digestion has become a topic of general interest in recent studies of anaerobic digestion. Compared with mono-digestion, co-digestion utilizes multiple substrates. The balance of substrate nutrient in co-digestion comprises better adjustments of C/N ratio, pH, moisture, trace elements, and dilution of toxic substances. All of these changes could result in positive shifts in microbial community structure and function in the digestion processes and consequent augmentation of biogas production. Nevertheless, there have been few reviews on the interaction of nutrient and microbial community in co-digestions. The objective of this review is to investigate recent achievements and perspectives on the interaction of substrate nutrient balance and microbial community structure and function. This may provide valuable information on the optimization of combinations of substrates and prediction of bioreactor performance. Copyright © 2017 Elsevier Ltd. All rights reserved.

Physical properties of PNe: what IFU spectrographs can do?

NASA Astrophysics Data System (ADS)

Costa, R.; Lago, P. J. A.; Faes, D., M.

2014-04-01

Structure, kinematics and physical parameters of planetary nebulae are related to their progenitor stars. A better understanding of these properties is essential to improve the knowledge of the late stages of evolution of intermediate-mass stars, as well as to better understand the chemical enrichment mechanisms that feed the interstellar medium with the nucleosynthesis yields from such stars. Integral Field Unit (IFU) spectrographs can provide valuable information from these objects, mapping such properties point-to-point over the projected nebulae. In this communication we present the results of a survey of physical properties for southern PNe. We have used IFU spectroscopy in order to derive the angular distribution of electron densities and ionic abundances, and also to map the ionization profiles. The aim is to characterize their physical properties and structures, and results can be used in morpho-kinematical models (such as SHAPE) or in photoionization models (such as CLOUDY) to describe in detail the 3D structure and evolution of these objects.

Scanning electron microscopical and cross-sectional analysis of extraterrestrial carbonaceous nanoglobules

NASA Astrophysics Data System (ADS)

Garvie, Laurence A. J.; Baumgardner, Grant; Buseck, Peter R.

2008-05-01

Carbonaceous nanoglobules are ubiquitous in carbonaceous chondrite (CC) meteorites. The Tagish Lake (C2) meteorite is particularly intriguing in containing an abundance of nanoglobules, with a wider range of forms and sizes than encountered in other CC meteorites. Previous studies by transmission electron microscopy (TEM) have provided a wealth of information on chemistry and structure. In this study low voltage scanning electron microscopy (SEM) was used to characterize the globule forms and external structures. The internal structure of the globules was investigated after sectioning by focused ion beam (FIB) milling. The FIB-SEM analysis shows that the globules range from solid to hollow. Some hollow globules show a central open core, with adjoining smaller cores. The FIB with an SEM is a valuable tool for the analysis of extraterrestrial materials, even of sub-micron-sized "soft" carbonaceous particles. The rapid site-specific cross-sectioning capabilities of the FIB allow the preservation of the internal morphology of the nanoglobules, with minimal damage or alteration of the unsectioned areas.

Automatic analysis of medical dialogue in the home hemodialysis domain: structure induction and summarization.

PubMed

Lacson, Ronilda C; Barzilay, Regina; Long, William J

2006-10-01

Spoken medical dialogue is a valuable source of information for patients and caregivers. This work presents a first step towards automatic analysis and summarization of spoken medical dialogue. We first abstract a dialogue into a sequence of semantic categories using linguistic and contextual features integrated in a supervised machine-learning framework. Our model has a classification accuracy of 73%, compared to 33% achieved by a majority baseline (p<0.01). We then describe and implement a summarizer that utilizes this automatically induced structure. Our evaluation results indicate that automatically generated summaries exhibit high resemblance to summaries written by humans. In addition, task-based evaluation shows that physicians can reasonably answer questions related to patient care by looking at the automatically generated summaries alone, in contrast to the physicians' performance when they were given summaries from a naïve summarizer (p<0.05). This work demonstrates the feasibility of automatically structuring and summarizing spoken medical dialogue.

A mass spectrometry imaging approach for investigating how drug-drug interactions influence drug blood-brain barrier permeability.

PubMed

Vallianatou, Theodosia; Strittmatter, Nicole; Nilsson, Anna; Shariatgorji, Mohammadreza; Hamm, Gregory; Pereira, Marcela; Källback, Patrik; Svenningsson, Per; Karlgren, Maria; Goodwin, Richard J A; Andrén, Per E

2018-05-15

There is a high need to develop quantitative imaging methods capable of providing detailed brain localization information of several molecular species simultaneously. In addition, extensive information on the effect of the blood-brain barrier on the penetration, distribution and efficacy of neuroactive compounds is required. Thus, we have developed a mass spectrometry imaging method to visualize and quantify the brain distribution of drugs with varying blood-brain barrier permeability. With this approach, we were able to determine blood-brain barrier transport of different drugs and define the drug distribution in very small brain structures (e.g., choroid plexus) due to the high spatial resolution provided. Simultaneously, we investigated the effect of drug-drug interactions by inhibiting the membrane transporter multidrug resistance 1 protein. We propose that the described approach can serve as a valuable analytical tool during the development of neuroactive drugs, as it can provide physiologically relevant information often neglected by traditional imaging technologies. Copyright © 2018. Published by Elsevier Inc.

Lidar

NASA Technical Reports Server (NTRS)

Collis, R. T. H.

1969-01-01

Lidar is an optical radar technique employing laser energy. Variations in signal intensity as a function of range provide information on atmospheric constituents, even when these are too tenuous to be normally visible. The theoretical and technical basis of the technique is described and typical values of the atmospheric optical parameters given. The significance of these parameters to atmospheric and meteorological problems is discussed. While the basic technique can provide valuable information about clouds and other material in the atmosphere, it is not possible to determine particle size and number concentrations precisely. There are also inherent difficulties in evaluating lidar observations. Nevertheless, lidar can provide much useful information as is shown by illustrations. These include lidar observations of: cirrus cloud, showing mountain wave motions; stratification in clear air due to the thermal profile near the ground; determinations of low cloud and visibility along an air-field approach path; and finally the motion and internal structure of clouds of tracer materials (insecticide spray and explosion-caused dust) which demonstrate the use of lidar for studying transport and diffusion processes.

Analyzing jobs for redesign decisions.

PubMed

Conn, V S; Davis, N K; Occena, L G

1996-01-01

Job analysis, the collection and interpretation of information that describes job behaviors and activities performed by occupants of jobs, can provide nurse administrators with valuable information for redesigning effective and efficient systems of care.

Learning to use the Internet as a study tool: a review of available resources and exploration of students' priorities.

PubMed

Bond, Carol S; Fevyer, David; Pitt, Chris

2006-09-01

The Internet is a valuable information tool, but users often struggle to locate good quality information from within the vast amount of information available. The aim of the study was to identify the online information resources available to assist students develop Internet searching skills, and to explore the students' priorities in online guides. A qualitative approach was adopted with two phases. The first was a structured search of available online study skills resources. The second comprised 10 group interviews with a total of 60 students at all stages of five undergraduate health and social care related courses at a UK university. The study found that there were good online guides available, but that, perversely, the better guides tended to require the best searching skills to locate them. A few students were enthusiastic about using online support, however the majority felt that if they had the skills to locate such resources they wouldn't use a study guide to improve these skills, and if they did not have the skills they would not think of using an online guide to develop them. Students wanted assistance when they had problems or questions, rather than sites that offered structured learning experiences. Personal support rather than virtual support was also considered to be most important to the students in this study.

River embankment characterization: The joint use of geophysical and geotechnical techniques

NASA Astrophysics Data System (ADS)

Perri, Maria Teresa; Boaga, Jacopo; Bersan, Silvia; Cassiani, Giorgio; Cola, Simonetta; Deiana, Rita; Simonini, Paolo; Patti, Salvatore

2014-11-01

Recent flood events in Northern Italy (particularly in the Veneto Region) have brought river embankments into the focus of public attention. Many of these embankments are more than 100 years old and have been repeatedly repaired, so that detailed information on their current structure is generally missing. The monitoring of these structures is currently based, for the most part, on visual inspection and localized measurements of the embankment material parameters. However, this monitoring is generally insufficient to ensure an adequate safety level against floods. For these reasons there is an increasing demand for fast and accurate investigation methods, such as geophysical techniques. These techniques can provide detailed information on the subsurface structures, are non-invasive, cost-effective, and faster than traditional methods. However, they need verification in order to provide reliable results, particularly in complex and reworked man-made structures such as embankments. In this paper we present a case study in which three different geophysical techniques have been applied: electrical resistivity tomography (ERT), frequency domain electromagnetic induction (FDEM) and Ground Penetrating Radar (GPR). Two test sites have been selected, both located in the Province of Venice (NE Italy) where the Tagliamento River has large embankments. The results obtained with these techniques have been calibrated against evidence resolving from geotechnical investigations. The pros and cons of each technique, as well as their relative merit at identifying the specific features of the embankments in this area, are highlighted. The results demonstrate that geophysical techniques can provide very valuable information for embankment characterization, provided that the data interpretation is constrained via direct evidence, albeit limited in space.

Gust prediction via artificial hair sensor array and neural network

NASA Astrophysics Data System (ADS)

Pankonien, Alexander M.; Thapa Magar, Kaman S.; Beblo, Richard V.; Reich, Gregory W.

2017-04-01

Gust Load Alleviation (GLA) is an important aspect of flight dynamics and control that reduces structural loadings and enhances ride quality. In conventional GLA systems, the structural response to aerodynamic excitation informs the control scheme. A phase lag, imposed by inertia, between the excitation and the measurement inherently limits the effectiveness of these systems. Hence, direct measurement of the aerodynamic loading can eliminate this lag, providing valuable information for effective GLA system design. Distributed arrays of Artificial Hair Sensors (AHS) are ideal for surface flow measurements that can be used to predict other necessary parameters such as aerodynamic forces, moments, and turbulence. In previous work, the spatially distributed surface flow velocities obtained from an array of artificial hair sensors using a Single-State (or feedforward) Neural Network were found to be effective in estimating the steady aerodynamic parameters such as air speed, angle of attack, lift and moment coefficient. This paper extends the investigation of the same configuration to unsteady force and moment estimation, which is important for active GLA control design. Implementing a Recurrent Neural Network that includes previous-timestep sensor information, the hair sensor array is shown to be capable of capturing gust disturbances with a wide range of periods, reducing predictive error in lift and moment by 68% and 52% respectively. The L2 norms of the first layer of the weight matrices were compared showing a 23% emphasis on prior versus current information. The Recurrent architecture also improves robustness, exhibiting only a 30% increase in predictive error when undertrained as compared to a 170% increase by the Single-State NN. This diverse, localized information can thus be directly implemented into a control scheme that alleviates the gusts without waiting for a structural response or requiring user-intensive sensor calibration.

Intermediate couplings: NMR at the solids-liquids interface

NASA Astrophysics Data System (ADS)

Spence, Megan

2006-03-01

Anisotropic interactions like dipolar couplings and chemical shift anisotropy have long offered solid-state NMR spectroscopists valuable structural information. Recently, solution-state NMR structural studies have begun to exploit residual dipolar couplings of biological molecules in weakly anisotropic solutions. These residual couplings are about 0.1% of the coupling magnitudes observed in the solid state, allowing simple, high-resolution NMR spectra to be retained. In this work, we examine the membrane-associated opioid, leucine enkephalin (lenk), in which the ordering is ten times larger than that for residual dipolar coupling experiments, requiring a combination of solution-state and solid-state NMR techniques. We adapted conventional solid-state NMR techniques like adiabatic cross- polarization and REDOR for use with such a system, and measured small amide bond dipolar couplings in order to determine the orientation of the amide bonds (and therefore the peptide) with respect to the membrane surface. However, the couplings measured indicate large structural rearrangements on the surface and contradict the published structures obtained by NOESY constraints, a reminder that such methods are of limited use in the presence of large-scale dynamics.

STUDIES OF METABOLITE-PROTEIN INTERACTIONS: A REVIEW

PubMed Central

Matsuda, Ryan; Bi, Cong; Anguizola, Jeanethe; Sobansky, Matthew; Rodriquez, Elliot; Badilla, John Vargas; Zheng, Xiwei; Hage, Benjamin; Hage, David S.

2014-01-01

The study of metabolomics can provide valuable information about biochemical pathways and processes at the molecular level. There have been many reports that have examined the structure, identity and concentrations of metabolites in biological systems. However, the binding of metabolites with proteins is also of growing interest. This review examines past reports that have looked at the binding of various types of metabolites with proteins. An overview of the techniques that have been used to characterize and study metabolite-protein binding is first provided. This is followed by examples of studies that have investigated the binding of hormones, fatty acids, drugs or other xenobiotics, and their metabolites with transport proteins and receptors. These examples include reports that have considered the structure of the resulting solute-protein complexes, the nature of the binding sites, the strength of these interactions, the variations in these interactions with solute structure, and the kinetics of these reactions. The possible effects of metabolic diseases on these processes, including the impact of alterations in the structure and function of proteins, are also considered. PMID:24321277

A Framework for Reproducible Latent Fingerprint Enhancements.

PubMed

Carasso, Alfred S

2014-01-01

Photoshop processing of latent fingerprints is the preferred methodology among law enforcement forensic experts, but that appproach is not fully reproducible and may lead to questionable enhancements. Alternative, independent, fully reproducible enhancements, using IDL Histogram Equalization and IDL Adaptive Histogram Equalization, can produce better-defined ridge structures, along with considerable background information. Applying a systematic slow motion smoothing procedure to such IDL enhancements, based on the rapid FFT solution of a Lévy stable fractional diffusion equation, can attenuate background detail while preserving ridge information. The resulting smoothed latent print enhancements are comparable to, but distinct from, forensic Photoshop images suitable for input into automated fingerprint identification systems, (AFIS). In addition, this progressive smoothing procedure can be reexamined by displaying the suite of progressively smoother IDL images. That suite can be stored, providing an audit trail that allows monitoring for possible loss of useful information, in transit to the user-selected optimal image. Such independent and fully reproducible enhancements provide a valuable frame of reference that may be helpful in informing, complementing, and possibly validating the forensic Photoshop methodology.

HIM-herbal ingredients in-vivo metabolism database.

PubMed

Kang, Hong; Tang, Kailin; Liu, Qi; Sun, Yi; Huang, Qi; Zhu, Ruixin; Gao, Jun; Zhang, Duanfeng; Huang, Chenggang; Cao, Zhiwei

2013-05-31

Herbal medicine has long been viewed as a valuable asset for potential new drug discovery and herbal ingredients' metabolites, especially the in vivo metabolites were often found to gain better pharmacological, pharmacokinetic and even better safety profiles compared to their parent compounds. However, these herbal metabolite information is still scattered and waiting to be collected. HIM database manually collected so far the most comprehensive available in-vivo metabolism information for herbal active ingredients, as well as their corresponding bioactivity, organs and/or tissues distribution, toxicity, ADME and the clinical research profile. Currently HIM contains 361 ingredients and 1104 corresponding in-vivo metabolites from 673 reputable herbs. Tools of structural similarity, substructure search and Lipinski's Rule of Five are also provided. Various links were made to PubChem, PubMed, TCM-ID (Traditional Chinese Medicine Information database) and HIT (Herbal ingredients' targets databases). A curated database HIM is set up for the in vivo metabolites information of the active ingredients for Chinese herbs, together with their corresponding bioactivity, toxicity and ADME profile. HIM is freely accessible to academic researchers at http://www.bioinformatics.org.cn/.

A Framework for Reproducible Latent Fingerprint Enhancements

PubMed Central

Carasso, Alfred S.

2014-01-01

Photoshop processing1 of latent fingerprints is the preferred methodology among law enforcement forensic experts, but that appproach is not fully reproducible and may lead to questionable enhancements. Alternative, independent, fully reproducible enhancements, using IDL Histogram Equalization and IDL Adaptive Histogram Equalization, can produce better-defined ridge structures, along with considerable background information. Applying a systematic slow motion smoothing procedure to such IDL enhancements, based on the rapid FFT solution of a Lévy stable fractional diffusion equation, can attenuate background detail while preserving ridge information. The resulting smoothed latent print enhancements are comparable to, but distinct from, forensic Photoshop images suitable for input into automated fingerprint identification systems, (AFIS). In addition, this progressive smoothing procedure can be reexamined by displaying the suite of progressively smoother IDL images. That suite can be stored, providing an audit trail that allows monitoring for possible loss of useful information, in transit to the user-selected optimal image. Such independent and fully reproducible enhancements provide a valuable frame of reference that may be helpful in informing, complementing, and possibly validating the forensic Photoshop methodology. PMID:26601028

Imitating intrinsic alignments: a bias to the CMB lensing-galaxy shape cross-correlation power spectrum induced by the large-scale structure bispectrum

NASA Astrophysics Data System (ADS)

Merkel, Philipp M.; Schäfer, Björn Malte

2017-10-01

Cross-correlating the lensing signals of galaxies and comic microwave background (CMB) fluctuations is expected to provide valuable cosmological information. In particular, it may help tighten constraints on parameters describing the properties of intrinsically aligned galaxies at high redshift. To access the information conveyed by the cross-correlation signal, its accurate theoretical description is required. We compute the bias to CMB lensing-galaxy shape cross-correlation measurements induced by non-linear structure growth. Using tree-level perturbation theory for the large-scale structure bispectrum, we find that the bias is negative on most angular scales, therefore mimicking the signal of intrinsic alignments. Combining Euclid-like galaxy lensing data with a CMB experiment comparable to the Planck satellite mission, the bias becomes significant only on smallest scales (ℓ ≳ 2500). For improved CMB observations, however, the corrections amount to 10-15 per cent of the CMB lensing-intrinsic alignment signal over a wide multipole range (10 ≲ ℓ ≲ 2000). Accordingly, the power spectrum bias, if uncorrected, translates into 2σ and 3σ errors in the determination of the intrinsic alignment amplitude in the case of CMB stage III and stage IV experiments, respectively.

Diffraction in neutron imaging-A review

NASA Astrophysics Data System (ADS)

Woracek, Robin; Santisteban, Javier; Fedrigo, Anna; Strobl, Markus

2018-01-01

Neutron imaging is a highly successful experimental technique ever since adequate neutron sources were available. In general, neutron imaging is performed with a wide wavelength spectrum for best flux conditions in transmission geometry. Neutrons provide outstanding features in the penetration of many structural materials, which often makes them more suited for bulk sample studies than other forms of radiation, often in particular as they are also highly sensitive to some light elements, especially Hydrogen. In contrast to neutron scattering applications, imaging resolves macroscopic structures, nowadays down to, in the best case, below 10 micrometre, directly in real space. However, since more than a decade there is a growing number of techniques and applications in neutron imaging that - supported by powerful neutron sources - are taking advantage of wavelength resolved measurements. In this review we summarize and discuss this outstanding development and how wavelength resolved transmission neutron imaging is successfully exploiting diffraction mechanisms to access crystal structure information in the Angstrom regime, which conventionally is probed in reciprocal space by diffraction techniques. In particular the combination of information gained in real space and on crystallographic length scales makes this neutron imaging technique a valuable tool for a wide range of new applications, while it also qualifies neutron imaging to fully profit from the new generation of powerful pulsed neutron sources.

Distribution of Health Resource Allocation in the Fars Province Using the Scalogram Analysis Technique in 2011.

PubMed

Hatam, Nahid; Kafashi, Shahnaz; Kavosi, Zahra

2015-07-01

The importance of health indicators in the recent years has created challenges in resource allocation. Balanced and fair distribution of health resources is one of the main principles in achieving equity. The goal of this cross-sectional descriptive study, conducted in 2010, was to classify health structural indicators in the Fars province using the scalogram technique. Health structural indicators were selected and classified in three categories; namely institutional, human resources, and rural health. The data were obtained from the statistical yearbook of Iran and was analyzed according to the scalogram technique. The distribution map of the Fars province was drawn using ArcGIS (geographic information system). The results showed an interesting health structural indicator map across the province. Our findings revealed that the city of Mohr with 85 and Zarindasht with 36 had the highest and the lowest scores, respectively. This information is valuable to provincial health policymakers to plan appropriately based on factual data and minimize chaos in allocating health resources. Based on such data and reflecting on the local needs, one could develop equity based resource allocation policies and prevent inequality. It is concluded that, as top priority, the provincial policymakers should place dedicated deprivation programs for Farashband, Eghlid and Zaindasht regions.

Genetic Diversity and Population Structure of Broomcorn Millet (Panicum miliaceum L.) Cultivars and Landraces in China Based on Microsatellite Markers

PubMed Central

Liu, Minxuan; Xu, Yue; He, Jihong; Zhang, Shuang; Wang, Yinyue; Lu, Ping

2016-01-01

Broomcorn millet (Panicum miliaceum L.), one of the first domesticated crops, has been grown in Northern China for at least 10,000 years. The species is presently a minor crop, and evaluation of its genetic diversity has been very limited. In this study, we analyzed the genetic diversity of 88 accessions of broomcorn millet collected from various provinces of China. Amplification with 67 simple sequence repeat (SSR) primers revealed moderate levels of diversity in the investigated accessions. A total of 179 alleles were detected, with an average of 2.7 alleles per locus. Polymorphism information content and expected heterozygosity ranged from 0.043 to 0.729 (mean = 0.376) and 0.045 to 0.771 (mean = 0.445), respectively. Cluster analysis based on the unweighted pair group method of mathematical averages separated the 88 accessions into four groups at a genetic similarity level of 0.633. A genetic structure assay indicated a close correlation between geographical regions and genetic diversity. The uncovered information will be valuable for defining gene pools and developing breeding programs for broomcorn millet. Furthermore, the millet-specific SSR markers developed in this study should serve as useful tools for assessment of genetic diversity and elucidation of population structure in broomcorn millet. PMID:26985894

Effects of isopropanol on collagen fibrils in new parchment

PubMed Central

2012-01-01

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

Concept mapping as an approach for expert-guided model building: The example of health literacy.

PubMed

Soellner, Renate; Lenartz, Norbert; Rudinger, Georg

2017-02-01

Concept mapping served as the starting point for the aim of capturing the comprehensive structure of the construct of 'health literacy.' Ideas about health literacy were generated by 99 experts and resulted in 105 statements that were subsequently organized by 27 experts in an unstructured card sorting. Multidimensional scaling was applied to the sorting data and a two and three-dimensional solution was computed. The three dimensional solution was used in subsequent cluster analysis and resulted in a concept map of nine "clusters": (1) self-regulation, (2) self-perception, (3) proactive approach to health, (4) basic literacy and numeracy skills, (5) information appraisal, (6) information search, (7) health care system knowledge and acting, (8) communication and cooperation, and (9) beneficial personality traits. Subsequently, this concept map served as a starting point for developing a "qualitative" structural model of health literacy and a questionnaire for the measurement of health literacy. On the basis of questionnaire data, a "quantitative" structural model was created by first applying exploratory factor analyses (EFA) and then cross-validating the model with confirmatory factor analyses (CFA). Concept mapping proved to be a highly valuable tool for the process of model building up to translational research in the "real world". Copyright © 2016 Elsevier Ltd. All rights reserved.

Estimating topological properties of weighted networks from limited information.

PubMed

Cimini, Giulio; Squartini, Tiziano; Gabrielli, Andrea; Garlaschelli, Diego

2015-10-01

A problem typically encountered when studying complex systems is the limitedness of the information available on their topology, which hinders our understanding of their structure and of the dynamical processes taking place on them. A paramount example is provided by financial networks, whose data are privacy protected: Banks publicly disclose only their aggregate exposure towards other banks, keeping individual exposures towards each single bank secret. Yet, the estimation of systemic risk strongly depends on the detailed structure of the interbank network. The resulting challenge is that of using aggregate information to statistically reconstruct a network and correctly predict its higher-order properties. Standard approaches either generate unrealistically dense networks, or fail to reproduce the observed topology by assigning homogeneous link weights. Here, we develop a reconstruction method, based on statistical mechanics concepts, that makes use of the empirical link density in a highly nontrivial way. Technically, our approach consists in the preliminary estimation of node degrees from empirical node strengths and link density, followed by a maximum-entropy inference based on a combination of empirical strengths and estimated degrees. Our method is successfully tested on the international trade network and the interbank money market, and represents a valuable tool for gaining insights on privacy-protected or partially accessible systems.

Estimating topological properties of weighted networks from limited information

NASA Astrophysics Data System (ADS)

Cimini, Giulio; Squartini, Tiziano; Gabrielli, Andrea; Garlaschelli, Diego

2015-10-01

A problem typically encountered when studying complex systems is the limitedness of the information available on their topology, which hinders our understanding of their structure and of the dynamical processes taking place on them. A paramount example is provided by financial networks, whose data are privacy protected: Banks publicly disclose only their aggregate exposure towards other banks, keeping individual exposures towards each single bank secret. Yet, the estimation of systemic risk strongly depends on the detailed structure of the interbank network. The resulting challenge is that of using aggregate information to statistically reconstruct a network and correctly predict its higher-order properties. Standard approaches either generate unrealistically dense networks, or fail to reproduce the observed topology by assigning homogeneous link weights. Here, we develop a reconstruction method, based on statistical mechanics concepts, that makes use of the empirical link density in a highly nontrivial way. Technically, our approach consists in the preliminary estimation of node degrees from empirical node strengths and link density, followed by a maximum-entropy inference based on a combination of empirical strengths and estimated degrees. Our method is successfully tested on the international trade network and the interbank money market, and represents a valuable tool for gaining insights on privacy-protected or partially accessible systems.

Metagenomics unveils the attributes of the alginolytic guilds of sediments from four distant cold coastal environments: Alginolytic guilds from cold sediments

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

Matos, Marina N.; Lozada, Mariana; Anselmino, Luciano E.

Alginates are abundant polysaccharides in brown algae that constitute an important energy source for marine heterotrophic bacteria. Despite the key role of alginate assimilation processes in the marine carbon cycle, little information is available on the bacterial populations involved in these processes. The goal of this work was to gain insight into the structure and functional traits of the alginolytic communities from sediments of cold coastal environments. Sediment metagenomes from high-latitude regions of both Hemispheres were interrogated for alginate lyase gene homolog sequences and their genomic context. Sediments contained highly abundant and diverse bacterial assemblages with alginolytic potential, including membersmore » of Bacteroidetes and Proteobacteria, as well as several poorly characterized taxa. Temperature and salinity were correlated to the variation in community structure. The microbial communities in Arctic and Antarctic sediments exhibited the most similar alginolytic profiles, whereas brackish sediments had a higher proportion of novel members. Examination of the gene context of the alginate lyase homologs revealed distinct patterns according to the phylogenetic origin of the scaffolds, with evidence of evolutionary relationships among lineages. This information is relevant for understanding carbon fluxes in cold coastal environments and provides valuable information for the development of biotechnological applications from brown algae biomass.« less

PAMDB: a comprehensive Pseudomonas aeruginosa metabolome database.

PubMed

Huang, Weiliang; Brewer, Luke K; Jones, Jace W; Nguyen, Angela T; Marcu, Ana; Wishart, David S; Oglesby-Sherrouse, Amanda G; Kane, Maureen A; Wilks, Angela

2018-01-04

The Pseudomonas aeruginosaMetabolome Database (PAMDB, http://pseudomonas.umaryland.edu) is a searchable, richly annotated metabolite database specific to P. aeruginosa. P. aeruginosa is a soil organism and significant opportunistic pathogen that adapts to its environment through a versatile energy metabolism network. Furthermore, P. aeruginosa is a model organism for the study of biofilm formation, quorum sensing, and bioremediation processes, each of which are dependent on unique pathways and metabolites. The PAMDB is modelled on the Escherichia coli (ECMDB), yeast (YMDB) and human (HMDB) metabolome databases and contains >4370 metabolites and 938 pathways with links to over 1260 genes and proteins. The database information was compiled from electronic databases, journal articles and mass spectrometry (MS) metabolomic data obtained in our laboratories. For each metabolite entered, we provide detailed compound descriptions, names and synonyms, structural and physiochemical information, nuclear magnetic resonance (NMR) and MS spectra, enzymes and pathway information, as well as gene and protein sequences. The database allows extensive searching via chemical names, structure and molecular weight, together with gene, protein and pathway relationships. The PAMBD and its future iterations will provide a valuable resource to biologists, natural product chemists and clinicians in identifying active compounds, potential biomarkers and clinical diagnostics. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

THE SOURCE STRUCTURE OF 0642+449 DETECTED FROM THE CONT14 OBSERVATIONS

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

Xu, Ming H.; Wang, Guang L.; Heinkelmann, Robert

2016-11-01

The CONT14 campaign with state-of-the-art very long baseline interferometry (VLBI) data has observed the source 0642+449 with about 1000 observables each day during a continuous observing period of 15 days, providing tens of thousands of closure delays—the sum of the delays around a closed loop of baselines. The closure delay is independent of the instrumental and propagation delays and provides valuable additional information about the source structure. We demonstrate the use of this new “observable” for the determination of the structure in the radio source 0642+449. This source, as one of the defining sources in the second realization of themore » International Celestial Reference Frame, is found to have two point-like components with a relative position offset of −426 microarcseconds ( μ as) in R.A. and −66 μ as in decl. The two components are almost equally bright, with a flux-density ratio of 0.92. The standard deviation of closure delays for source 0642+449 was reduced from 139 to 90 ps by using this two-component model. Closure delays larger than 1 ns are found to be related to the source structure, demonstrating that structure effects for a source with this simple structure could be up to tens of nanoseconds. The method described in this paper does not rely on a priori source structure information, such as knowledge of source structure determined from direct (Fourier) imaging of the same observations or observations at other epochs. We anticipate our study to be a starting point for more effective determination of the structure effect in VLBI observations.« less

iPARTS2: an improved tool for pairwise alignment of RNA tertiary structures, version 2.

PubMed

Yang, Chung-Han; Shih, Cheng-Ting; Chen, Kun-Tze; Lee, Po-Han; Tsai, Ping-Han; Lin, Jian-Cheng; Yen, Ching-Yu; Lin, Tiao-Yin; Lu, Chin Lung

2016-07-08

Since its first release in 2010, iPARTS has become a valuable tool for globally or locally aligning two RNA 3D structures. It was implemented by a structural alphabet (SA)-based approach, which uses an SA of 23 letters to reduce RNA 3D structures into 1D sequences of SA letters and applies traditional sequence alignment to these SA-encoded sequences for determining their global or local similarity. In this version, we have re-implemented iPARTS into a new web server iPARTS2 by constructing a totally new SA, which consists of 92 elements with each carrying both information of base and backbone geometry for a representative nucleotide. This SA is significantly different from the one used in iPARTS, because the latter consists of only 23 elements with each carrying only the backbone geometry information of a representative nucleotide. Our experimental results have shown that iPARTS2 outperforms its previous version iPARTS and also achieves better accuracy than other popular tools, such as SARA, SETTER and RASS, in RNA alignment quality and function prediction. iPARTS2 takes as input two RNA 3D structures in the PDB format and outputs their global or local alignments with graphical display. iPARTS2 is now available online at http://genome.cs.nthu.edu.tw/iPARTS2/. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

Determining Tooth Occlusal Surface Relief Indicator by Means of Automated 3d Shape Analysis

NASA Astrophysics Data System (ADS)

Gaboutchian, A. V.; Knyaz, V. A.

2017-05-01

Determining occlusal surface relief indicator plays an important role in odontometric tooth shape analysis. An analysis of the parameters of surface relief indicators provides valuable information about closure of dental arches (occlusion) and changes in structure of teeth in lifetime. Such data is relevant for dentistry or anthropology applications. Descriptive techniques commonly used for surface relief evaluation have limited precision which, as a result, does not provide for reliability of conclusions about structure and functioning of teeth. Parametric techniques developed for such applications need special facilities and are time-consuming which limits their spread and ease to access. Nevertheless the use of 3D models, obtained by photogrammetric techniques, allows attaining required measurements accuracy and has a potential for process automation. We introduce new approaches for determining tooth occlusal surface relief indicator and provide data on efficiency in use of different indicators in natural attrition evaluation.

Using a Particle Counter to Inform the Creation of Similar Exposure Groups and Sampling Protocols in a Structural Steel Fabrication Facility

PubMed Central

Mino, James

2017-01-01

The objective of this project was to create similar exposure groups (SEGs) for occupational monitoring in a structural steel fabrication facility. Qualitative SEG formation involved worksite observation, interviews, and audits of materials and procedures. These were supplemented with preliminary task-based shop survey data collected using a condensation particle counter. A total of six SEGs were formed, with recommendations for occupational exposure sampling for five groups, as well as ambient sampling recommendations to address areas on the operational floor found to have higher particle concentrations. The combination of direct reading device data and qualitative SEG formation techniques is a valuable approach, as it contains both the monetary and temporal costs of worksite exposure monitoring. This approach also provides an empowering in-house analysis of potentially problematic areas, and results in the streamlining of occupational exposure assessment. PMID:29168761

Na[superscript +] binding to meizothrombin desF1

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

Papaconstantinou, M.E.; Gandhi, P.S.; Chen, Z.

2009-06-10

Meizothrombin is the physiologically active intermediate generated by a single cleavage of prothrombin at R320 to separate the A and B chains. Recent evidence has suggested that meizothrombin, like thrombin, is a Na{sup +}-activated enzyme. In this study we present the first X-ray crystal structure of human meizothrombin desF1 solved in the presence of the active site inhibitor PPACK at 2.1 {angstrom} resolution. The structure reveals a Na{sup +} binding site whose architecture is practically identical to that of human thrombin. Stopped-flow measurements of Na{sup +} binding to meizothrombin desF1 document a slow phase of fluorescence change with a kmore » obs decreasing hyperbolically with increasing [Na{sup +}], consistent with the existence of three conformations in equilibrium, E*, E and E:Na{sup +}, as for human thrombin. Evidence that meizothrombin exists in multiple conformations provides valuable new information for studies of the mechanism of prothrombin activation.« less

Integration of prior knowledge into dense image matching for video surveillance

NASA Astrophysics Data System (ADS)

Menze, M.; Heipke, C.

2014-08-01

Three-dimensional information from dense image matching is a valuable input for a broad range of vision applications. While reliable approaches exist for dedicated stereo setups they do not easily generalize to more challenging camera configurations. In the context of video surveillance the typically large spatial extent of the region of interest and repetitive structures in the scene render the application of dense image matching a challenging task. In this paper we present an approach that derives strong prior knowledge from a planar approximation of the scene. This information is integrated into a graph-cut based image matching framework that treats the assignment of optimal disparity values as a labelling task. Introducing the planar prior heavily reduces ambiguities together with the search space and increases computational efficiency. The results provide a proof of concept of the proposed approach. It allows the reconstruction of dense point clouds in more general surveillance camera setups with wider stereo baselines.

Psychosocial risk factors among telephone service workers: a study of the interaction between customer and worker.

PubMed

Scarone, Mireya; Cedillo, Leonor A

2007-01-01

Many activities in the telephone industry involve interaction with customers, including both traditional (for example, client assistance) and emerging services (product sales). Interaction with customers has been reported to cause stress in workers. The study was initiated as a consequence of changes in dialing of long-distance numbers. The main sources of stress among workers in Traffic and Customer Services Departments were analyzed, together with the resulting psychological distress and other health symptoms. Information was gathered through semi-structured interviews and a questionnaire containing the Spanish version of the Job Content Questionnaire, as well as psychological strain and health symptoms items. Questions developed specifically for this study concerned emotional demands, client interactions, and mechanisms used to deal with violent or unpleasant interactions. Workers received valuable information from the study that empowered them to demand improved working conditions.

Broadband polarized emission from P(NDI2OD-T2) polymer.

PubMed

Ulrich, Steve; Sutch, Tabitha; Szulczewski, Greg; Schweizer, Matthias; Barbosa, Newton; Araujo, Paulo

2018-05-18

We investigate the P(NDI2OD-T2) photophysical properties via absorbance and fluorescence spectroscopy, in association with the experimental approach baptized Stokes Spectroscopy, which provides valuable material information through the acquisition and analysis of the fluorescence polarization degree. By changing solvents and using different samples such as solutions, thick, and thin films, it is possible to control the polarization degree spectrum associated to the fluorescence emitted by the polymer's isolated chains and aggregates. We show that the polarization degree could become a powerful tool to obtain information related to the samples morphology, which is connected to their microscopic structure. Moreover, the polarization degree spectra suggest that depolarization effects linked to energy and charge transfer mechanisms are likely taking place. Our findings indicate that P(NDI2OD-T2) polymers are excellent candidates for the advancement of organic technologies that rely on the emission and detection of polarized lights. © 2018 IOP Publishing Ltd.

Exceptional responders in conservation.

PubMed

Post, Gerald; Geldmann, Jonas

2017-08-30

Conservation operates within complex systems with incomplete knowledge of the system and the interventions utilized. This frequently results in the inability to find generally applicable methods to alleviate threats to Earth's vanishing wildlife. One approach used in medicine and the social sciences has been to develop a deeper understanding of positive outliers. Where such outliers share similar characteristics, they may be considered exceptional responders. We devised a 4-step framework for identifying exceptional responders in conservation: identification of the study system, identification of the response structure, identification of the threshold for exceptionalism, and identification of commonalities among outliers. Evaluation of exceptional responders provides additional information that is often ignored in randomized controlled trials and before-after control-intervention experiments. Interrogating the contextual factors that contribute to an exceptional outcome allow exceptional responders to become valuable pieces of information leading to unexpected discoveries and novel hypotheses. © 2017 Society for Conservation Biology.

How to retrieve additional information from the multiplicity distributions

NASA Astrophysics Data System (ADS)

Wilk, Grzegorz; Włodarczyk, Zbigniew

2017-01-01

Multiplicity distributions (MDs) P(N) measured in multiparticle production processes are most frequently described by the negative binomial distribution (NBD). However, with increasing collision energy some systematic discrepancies have become more and more apparent. They are usually attributed to the possible multi-source structure of the production process and described using a multi-NBD form of the MD. We investigate the possibility of keeping a single NBD but with its parameters depending on the multiplicity N. This is done by modifying the widely known clan model of particle production leading to the NBD form of P(N). This is then confronted with the approach based on the so-called cascade-stochastic formalism which is based on different types of recurrence relations defining P(N). We demonstrate that a combination of both approaches allows the retrieval of additional valuable information from the MDs, namely the oscillatory behavior of the counting statistics apparently visible in the high energy data.

Demonstration of Monogamy Relations for Einstein-Podolsky-Rosen Steering in Gaussian Cluster States.

PubMed

Deng, Xiaowei; Xiang, Yu; Tian, Caixing; Adesso, Gerardo; He, Qiongyi; Gong, Qihuang; Su, Xiaolong; Xie, Changde; Peng, Kunchi

2017-06-09

Understanding how quantum resources can be quantified and distributed over many parties has profound applications in quantum communication. As one of the most intriguing features of quantum mechanics, Einstein-Podolsky-Rosen (EPR) steering is a useful resource for secure quantum networks. By reconstructing the covariance matrix of a continuous variable four-mode square Gaussian cluster state subject to asymmetric loss, we quantify the amount of bipartite steering with a variable number of modes per party, and verify recently introduced monogamy relations for Gaussian steerability, which establish quantitative constraints on the security of information shared among different parties. We observe a very rich structure for the steering distribution, and demonstrate one-way EPR steering of the cluster state under Gaussian measurements, as well as one-to-multimode steering. Our experiment paves the way for exploiting EPR steering in Gaussian cluster states as a valuable resource for multiparty quantum information tasks.

Biomarker-guided translation of brain imaging into disease pathway models

PubMed Central

Younesi, Erfan; Hofmann-Apitius, Martin

2013-01-01

The advent of state-of-the-art brain imaging technologies in recent years and the ability of such technologies to provide high-resolution information at both structural and functional levels has spawned large efforts to introduce novel non-invasive imaging biomarkers for early prediction and diagnosis of brain disorders; however, their utility in both clinic and drug development at their best resolution remains limited to visualizing and monitoring disease progression. Given the fact that efficient translation of valuable information embedded in brain scans into clinical application is of paramount scientific and public health importance, a strategy is needed to bridge the current gap between imaging and molecular biology, particularly in neurodegenerative diseases. As an attempt to address this issue, we present a novel computational method to link readouts of imaging biomarkers to their underlying molecular pathways with the aim of guiding clinical diagnosis, prognosis and even target identification in drug discovery for Alzheimer's disease. PMID:24287435

Broadband polarized emission from P(NDI2OD-T2) polymer

NASA Astrophysics Data System (ADS)

Ulrich, Steven V.; Sutch, Tabitha; Szulczewski, Greg; Schweizer, Matthias; Barbosa Neto, Newton M.; Araujo, Paulo T.

2018-07-01

We investigate the P(NDI2OD-T2) photophysical properties via absorbance and fluorescence spectroscopy, in association with the experimental approach baptized Stokes Spectroscopy, which provides valuable material information through the acquisition and analysis of the fluorescence polarization degree. By changing solvents and using different samples such as solutions, thick, and thin films, it is possible to control the polarization degree spectrum associated to the fluorescence emitted by the polymer’s isolated chains and aggregates. We show that the polarization degree could become a powerful tool to obtain information related to the samples morphology, which is connected to their microscopic structure. Moreover, the polarization degree spectra suggest that depolarization effects linked to energy and charge transfer mechanisms are likely taking place. Our findings indicate that P(NDI2OD-T2) polymers are excellent candidates for the advancement of organic technologies that rely on the emission and detection of polarized lights.

Demonstration of Monogamy Relations for Einstein-Podolsky-Rosen Steering in Gaussian Cluster States

NASA Astrophysics Data System (ADS)

Deng, Xiaowei; Xiang, Yu; Tian, Caixing; Adesso, Gerardo; He, Qiongyi; Gong, Qihuang; Su, Xiaolong; Xie, Changde; Peng, Kunchi

2017-06-01

Understanding how quantum resources can be quantified and distributed over many parties has profound applications in quantum communication. As one of the most intriguing features of quantum mechanics, Einstein-Podolsky-Rosen (EPR) steering is a useful resource for secure quantum networks. By reconstructing the covariance matrix of a continuous variable four-mode square Gaussian cluster state subject to asymmetric loss, we quantify the amount of bipartite steering with a variable number of modes per party, and verify recently introduced monogamy relations for Gaussian steerability, which establish quantitative constraints on the security of information shared among different parties. We observe a very rich structure for the steering distribution, and demonstrate one-way EPR steering of the cluster state under Gaussian measurements, as well as one-to-multimode steering. Our experiment paves the way for exploiting EPR steering in Gaussian cluster states as a valuable resource for multiparty quantum information tasks.

A Proprietary Information Dissemination and Education System.

ERIC Educational Resources Information Center

Rollins, Timothy J.; Golden, Kerry

1994-01-01

In focus group interviews, 14 Pennsylvania Crop Management Association technicians identified their primary role as information providers and consultants, felt the need for better communication skills and training as nonformal adult educators, considered human resources the most valuable information sources, and believed farmers participated only…

HIV-AIDS Patients' Evaluation of Health Information on the Internet: The Digital Divide and Vulnerability to Fraudulent Claims

ERIC Educational Resources Information Center

Benotsch, Eric G.; Kalichman, Seth; Weinhardt, Lance S.

2004-01-01

Access to health information on the Internet has revolutionized how medical patients learn about their illnesses. Valuable information can be found online; however, many health Web sites contain inaccurate or misleading information. The authors surveyed 324 adults with HIV concerning their Internet use for obtaining health information. Health…

A Ranking Approach on Large-Scale Graph With Multidimensional Heterogeneous Information.

PubMed

Wei, Wei; Gao, Bin; Liu, Tie-Yan; Wang, Taifeng; Li, Guohui; Li, Hang

2016-04-01

Graph-based ranking has been extensively studied and frequently applied in many applications, such as webpage ranking. It aims at mining potentially valuable information from the raw graph-structured data. Recently, with the proliferation of rich heterogeneous information (e.g., node/edge features and prior knowledge) available in many real-world graphs, how to effectively and efficiently leverage all information to improve the ranking performance becomes a new challenging problem. Previous methods only utilize part of such information and attempt to rank graph nodes according to link-based methods, of which the ranking performances are severely affected by several well-known issues, e.g., over-fitting or high computational complexity, especially when the scale of graph is very large. In this paper, we address the large-scale graph-based ranking problem and focus on how to effectively exploit rich heterogeneous information of the graph to improve the ranking performance. Specifically, we propose an innovative and effective semi-supervised PageRank (SSP) approach to parameterize the derived information within a unified semi-supervised learning framework (SSLF-GR), then simultaneously optimize the parameters and the ranking scores of graph nodes. Experiments on the real-world large-scale graphs demonstrate that our method significantly outperforms the algorithms that consider such graph information only partially.

Multiplexed, quantitative, and targeted metabolite profiling by LC-MS/MRM.

PubMed

Wei, Ru; Li, Guodong; Seymour, Albert B

2014-01-01

Targeted metabolomics, which focuses on a subset of known metabolites representative of biologically relevant metabolic pathways, is a valuable tool to discover biomarkers and link disease phenotypes to underlying mechanisms or therapeutic modes of action. A key advantage of targeted metabolomics, compared to discovery metabolomics, is its immediate readiness for extracting biological information derived from known metabolites and quantitative measurements. However, simultaneously analyzing hundreds of endogenous metabolites presents a challenge due to their diverse chemical structures and properties. Here we report a method which combines different chromatographic separation conditions, optimal ionization polarities, and the most sensitive triple-quadrupole MS-based data acquisition mode, multiple reaction monitoring (MRM), to quantitatively profile 205 endogenous metabolites in 10 min.

Light curing in dentistry and clinical implications: a literature review.

PubMed

Rueggeberg, Frederick Allen; Giannini, Marcelo; Arrais, Cesar Augusto Galvão; Price, Richard Bengt Thomas

2017-08-28

Contemporary dentistry literally cannot be performed without use of resin-based restorative materials. With the success of bonding resin materials to tooth structures, an even wider scope of clinical applications has arisen for these lines of products. Understanding of the basic events occurring in any dental polymerization mechanism, regardless of the mode of activating the process, will allow clinicians to both better appreciate the tremendous improvements that have been made over the years, and will also provide valuable information on differences among strategies manufacturers use to optimize product performance, as well as factors under the control of the clinician, whereby they can influence the long-term outcome of their restorative procedures.

An overview of heavy-atom derivatization of protein crystals

PubMed Central

Pike, Ashley C. W.; Garman, Elspeth F.; Krojer, Tobias; von Delft, Frank; Carpenter, Elisabeth P.

2016-01-01

Heavy-atom derivatization is one of the oldest techniques for obtaining phase information for protein crystals and, although it is no longer the first choice, it remains a useful technique for obtaining phases for unknown structures and for low-resolution data sets. It is also valuable for confirming the chain trace in low-resolution electron-density maps. This overview provides a summary of the technique and is aimed at first-time users of the method. It includes guidelines on when to use it, which heavy atoms are most likely to work, how to prepare heavy-atom solutions, how to derivatize crystals and how to determine whether a crystal is in fact a derivative. PMID:26960118

Multi-detector CT angiography of the aortic valve—Part 2: disease specific findings

PubMed Central

Ganeshan, Arul

2014-01-01

The aortic valve and adjacent structures should be routinely evaluated on all thoracic cross-sectional imaging studies. Echocardiography and magnetic resonance imaging (MRI) are the main imaging techniques used for assessment of the aortic valve and related pathology but multi-detector computed tomography (MDCT) can offer valuable complimentary information in some clinical scenarios. MDCT is the definite means of assessing aortic valvular calcification, acute aortic syndrome and for non-invasive assessment of the coronary arteries. MDCT also has an emerging role in the planning and follow-up of trans-catheter aortic valve replacement. This article reviews the spectrum of aortic valve disease highlighting the key MDCT imaging features. PMID:25202663

Extracting Inter-business Relationship from World Wide Web

NASA Astrophysics Data System (ADS)

Jin, Yingzi; Matsuo, Yutaka; Ishizuka, Mitsuru

Social relation plays an important role in a real community. Interaction patterns reveal relations among actors (such as persons, groups, companies), which can be merged into valuable information as a network structure. In this paper, we propose a new approach to extract inter-business relationship from the Web. Extraction of relation between a pair of companies is realized by using a search engine and text processing. Since names of companies co-appear coincidentaly on the Web, we propose an advanced algorithm which is characterized by addition of keywords (or we call relation words) to a query. The relation words are obtained from either an annotated corpus or the Web. We show some examples and comprehensive evaluations on our approach.

Development of a prototype geotechnical report.

DOT National Transportation Integrated Search

2014-12-01

Archive geotechnical reports in the department contain valuable information such as site maps, : photographs, borehole data, laboratory and field test data, and design analyses. A proper use of the : information may bring significant cost saving for ...

Health policy making under information constraints: an evaluation of the policy responses to the economic crisis in Greece.

PubMed

Goranitis, Ilias; Siskou, Olga; Liaropoulos, Lycourgos

2014-09-01

Cost consolidation in the highly fragmented and inefficient Greek health care system was necessary. However, policies introduced were partly formed in a context of insufficient information. Expenditure data from a consumption point of view were lacking and the depth of the political and structural problems was of unknown magnitude to the supervisory authorities. Drawing upon relevant literature and evidence from the newly implemented OECD System of Health Accounts, the paper evaluates the health policy responses to the economic crisis in Greece. The discussion and recommendations are also of interest to other countries where data sources are not reliable or decisions are based on preliminary data and projections. Between 2009 and 2012, across-the-board cuts have resulted in a decline in public health expenditure for inpatient care by 8.6%, for pharmaceuticals by 42.3% and for outpatient care by 34.6%. Further cuts are expected from the ongoing reforms but more structural changes are needed. Cost-containment was not well targeted and expenditure cuts were not always addressed to the real reasons of the pre-crisis cost explosion. Policy responses were restricted to quick and easy fiscal adjustment, ignoring the need for substantial structural reforms or individuals' right to access health care irrespective of their financial capacity. Developing appropriate information infrastructure, restructuring and consolidating the hospital sector and moving toward a tax-based national health insurance could offer valuable benefits to the system. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Probabilistic cross-link analysis and experiment planning for high-throughput elucidation of protein structure.

PubMed

Ye, Xiaoduan; O'Neil, Patrick K; Foster, Adrienne N; Gajda, Michal J; Kosinski, Jan; Kurowski, Michal A; Bujnicki, Janusz M; Friedman, Alan M; Bailey-Kellogg, Chris

2004-12-01

Emerging high-throughput techniques for the characterization of protein and protein-complex structures yield noisy data with sparse information content, placing a significant burden on computation to properly interpret the experimental data. One such technique uses cross-linking (chemical or by cysteine oxidation) to confirm or select among proposed structural models (e.g., from fold recognition, ab initio prediction, or docking) by testing the consistency between cross-linking data and model geometry. This paper develops a probabilistic framework for analyzing the information content in cross-linking experiments, accounting for anticipated experimental error. This framework supports a mechanism for planning experiments to optimize the information gained. We evaluate potential experiment plans using explicit trade-offs among key properties of practical importance: discriminability, coverage, balance, ambiguity, and cost. We devise a greedy algorithm that considers those properties and, from a large number of combinatorial possibilities, rapidly selects sets of experiments expected to discriminate pairs of models efficiently. In an application to residue-specific chemical cross-linking, we demonstrate the ability of our approach to plan experiments effectively involving combinations of cross-linkers and introduced mutations. We also describe an experiment plan for the bacteriophage lambda Tfa chaperone protein in which we plan dicysteine mutants for discriminating threading models by disulfide formation. Preliminary results from a subset of the planned experiments are consistent and demonstrate the practicality of planning. Our methods provide the experimenter with a valuable tool (available from the authors) for understanding and optimizing cross-linking experiments.

Science project

NASA Image and Video Library

2012-08-23

Once tethered in place in Gulf Coast waters, a DRIFTER sensor device is able to transmit valuable information about water temperature and conductivity. The Applied Science and Technology Project Office at Stennis Space Center designed the DRIFTER as an inexpensive device that can be used for science projects in local schools. Two of the devices, deployed in coastal waters, survived Hurricane Isaac, continuing to transmit valuable data regarding the storm.

Jointly learning word embeddings using a corpus and a knowledge base

PubMed Central

Bollegala, Danushka; Maehara, Takanori; Kawarabayashi, Ken-ichi

2018-01-01

Methods for representing the meaning of words in vector spaces purely using the information distributed in text corpora have proved to be very valuable in various text mining and natural language processing (NLP) tasks. However, these methods still disregard the valuable semantic relational structure between words in co-occurring contexts. These beneficial semantic relational structures are contained in manually-created knowledge bases (KBs) such as ontologies and semantic lexicons, where the meanings of words are represented by defining the various relationships that exist among those words. We combine the knowledge in both a corpus and a KB to learn better word embeddings. Specifically, we propose a joint word representation learning method that uses the knowledge in the KBs, and simultaneously predicts the co-occurrences of two words in a corpus context. In particular, we use the corpus to define our objective function subject to the relational constrains derived from the KB. We further utilise the corpus co-occurrence statistics to propose two novel approaches, Nearest Neighbour Expansion (NNE) and Hedged Nearest Neighbour Expansion (HNE), that dynamically expand the KB and therefore derive more constraints that guide the optimisation process. Our experimental results over a wide-range of benchmark tasks demonstrate that the proposed method statistically significantly improves the accuracy of the word embeddings learnt. It outperforms a corpus-only baseline and reports an improvement of a number of previously proposed methods that incorporate corpora and KBs in both semantic similarity prediction and word analogy detection tasks. PMID:29529052

Confirmatory Factor Analysis and Differential Relationships of the Two Subdomains of Negative Symptoms in Chronically Ill Psychotic Patients

PubMed Central

Stiekema, Annemarie P. M.; Liemburg, Edith J.; van der Meer, Lisette; Castelein, Stynke; Stewart, Roy; van Weeghel, Jaap; Aleman, André; Bruggeman, Richard

2016-01-01

Research suggests a two factor structure for negative symptoms in patients with psychotic disorders: social amotivation (SA) and expressive deficits (ED). Applying this two-factor structure in clinical settings may provide valuable information with regard to outcomes and to target treatments. We aimed to investigate 1) whether the factor structure is also supported in chronically ill patients with a psychotic disorder and 2) what the relationship is between these factors and functioning (overall functioning and living situation), depressive symptoms and quality of life. 1157 Patients with a psychotic disorder and a duration of illness of 5 years or more were included in the analysis (data selected from the Pharmacotherapy Monitoring Outcome Survey; PHAMOUS). A confirmatory factor analysis was performed using items of the Positive and Negative Syndrome Scale that were previously identified to reflect negative symptoms (N1-4, N6, G5, G7, G13, G16). Subsequently, regression analysis was performed on outcomes. The results confirmed the distinction between SA (N2, N4, G16) and ED (N1, N3, N6, G5, G7, G13) in chronically ill patients. Both factors were related to worse overall functioning as measured with the Health of the Nation Outcome Scales, ED was uniquely associated with residential living status. Higher scores for SA were associated with more depressive symptoms and worse quality of life. Thus, SA is most strongly related to level of social-emotional functioning, while ED are more related to living situation and thereby are indicative of level of everyday functioning. This subdivision may be useful for research purposes and be a valuable additional tool in clinical practice and treatment development. PMID:26895203

High throughput mutagenesis for identification of residues regulating human prostacyclin (hIP) receptor expression and function.

PubMed

Bill, Anke; Rosethorne, Elizabeth M; Kent, Toby C; Fawcett, Lindsay; Burchell, Lynn; van Diepen, Michiel T; Marelli, Anthony; Batalov, Sergey; Miraglia, Loren; Orth, Anthony P; Renaud, Nicole A; Charlton, Steven J; Gosling, Martin; Gaither, L Alex; Groot-Kormelink, Paul J

2014-01-01

The human prostacyclin receptor (hIP receptor) is a seven-transmembrane G protein-coupled receptor (GPCR) that plays a critical role in vascular smooth muscle relaxation and platelet aggregation. hIP receptor dysfunction has been implicated in numerous cardiovascular abnormalities, including myocardial infarction, hypertension, thrombosis and atherosclerosis. Genomic sequencing has discovered several genetic variations in the PTGIR gene coding for hIP receptor, however, its structure-function relationship has not been sufficiently explored. Here we set out to investigate the applicability of high throughput random mutagenesis to study the structure-function relationship of hIP receptor. While chemical mutagenesis was not suitable to generate a mutagenesis library with sufficient coverage, our data demonstrate error-prone PCR (epPCR) mediated mutagenesis as a valuable method for the unbiased screening of residues regulating hIP receptor function and expression. Here we describe the generation and functional characterization of an epPCR derived mutagenesis library compromising >4000 mutants of the hIP receptor. We introduce next generation sequencing as a useful tool to validate the quality of mutagenesis libraries by providing information about the coverage, mutation rate and mutational bias. We identified 18 mutants of the hIP receptor that were expressed at the cell surface, but demonstrated impaired receptor function. A total of 38 non-synonymous mutations were identified within the coding region of the hIP receptor, mapping to 36 distinct residues, including several mutations previously reported to affect the signaling of the hIP receptor. Thus, our data demonstrates epPCR mediated random mutagenesis as a valuable and practical method to study the structure-function relationship of GPCRs.

High Throughput Mutagenesis for Identification of Residues Regulating Human Prostacyclin (hIP) Receptor Expression and Function

PubMed Central

Kent, Toby C.; Fawcett, Lindsay; Burchell, Lynn; van Diepen, Michiel T.; Marelli, Anthony; Batalov, Sergey; Miraglia, Loren; Orth, Anthony P.; Renaud, Nicole A.; Charlton, Steven J.; Gosling, Martin; Gaither, L. Alex; Groot-Kormelink, Paul J.

2014-01-01

The human prostacyclin receptor (hIP receptor) is a seven-transmembrane G protein-coupled receptor (GPCR) that plays a critical role in vascular smooth muscle relaxation and platelet aggregation. hIP receptor dysfunction has been implicated in numerous cardiovascular abnormalities, including myocardial infarction, hypertension, thrombosis and atherosclerosis. Genomic sequencing has discovered several genetic variations in the PTGIR gene coding for hIP receptor, however, its structure-function relationship has not been sufficiently explored. Here we set out to investigate the applicability of high throughput random mutagenesis to study the structure-function relationship of hIP receptor. While chemical mutagenesis was not suitable to generate a mutagenesis library with sufficient coverage, our data demonstrate error-prone PCR (epPCR) mediated mutagenesis as a valuable method for the unbiased screening of residues regulating hIP receptor function and expression. Here we describe the generation and functional characterization of an epPCR derived mutagenesis library compromising >4000 mutants of the hIP receptor. We introduce next generation sequencing as a useful tool to validate the quality of mutagenesis libraries by providing information about the coverage, mutation rate and mutational bias. We identified 18 mutants of the hIP receptor that were expressed at the cell surface, but demonstrated impaired receptor function. A total of 38 non-synonymous mutations were identified within the coding region of the hIP receptor, mapping to 36 distinct residues, including several mutations previously reported to affect the signaling of the hIP receptor. Thus, our data demonstrates epPCR mediated random mutagenesis as a valuable and practical method to study the structure-function relationship of GPCRs. PMID:24886841

Memorandum for the Heads of Executive Departments and Agencies: Open Data Policy--Managing Information as an Asset

DOT National Transportation Integrated Search

2013-05-09

Information is a valuable national resource and a strategic asset to the Federal Government, its partners, and the public. In order to ensure that the Federal Government is taking full advantage of its information resources, executive departments and...

Student Technology Use for Powerful Learning

ERIC Educational Resources Information Center

Heidenrich, Carol

2013-01-01

Technology has evolved as a valuable information and communication tool. In our knowledge and information society, students with information and communication technology (ICT) competence will be prepared for success. Teacher pedagogy and student learning have to change to fully integrate technology into the curriculum. Students may not have…

A Circular Dichroism Reference Database for Membrane Proteins

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

Wallace,B.; Wien, F.; Stone, T.

2006-01-01

Membrane proteins are a major product of most genomes and the target of a large number of current pharmaceuticals, yet little information exists on their structures because of the difficulty of crystallising them; hence for the most part they have been excluded from structural genomics programme targets. Furthermore, even methods such as circular dichroism (CD) spectroscopy which seek to define secondary structure have not been fully exploited because of technical limitations to their interpretation for membrane embedded proteins. Empirical analyses of circular dichroism (CD) spectra are valuable for providing information on secondary structures of proteins. However, the accuracy of themore » results depends on the appropriateness of the reference databases used in the analyses. Membrane proteins have different spectral characteristics than do soluble proteins as a result of the low dielectric constants of membrane bilayers relative to those of aqueous solutions (Chen & Wallace (1997) Biophys. Chem. 65:65-74). To date, no CD reference database exists exclusively for the analysis of membrane proteins, and hence empirical analyses based on current reference databases derived from soluble proteins are not adequate for accurate analyses of membrane protein secondary structures (Wallace et al (2003) Prot. Sci. 12:875-884). We have therefore created a new reference database of CD spectra of integral membrane proteins whose crystal structures have been determined. To date it contains more than 20 proteins, and spans the range of secondary structures from mostly helical to mostly sheet proteins. This reference database should enable more accurate secondary structure determinations of membrane embedded proteins and will become one of the reference database options in the CD calculation server DICHROWEB (Whitmore & Wallace (2004) NAR 32:W668-673).« less

ProCarDB: a database of bacterial carotenoids.

PubMed

Nupur, L N U; Vats, Asheema; Dhanda, Sandeep Kumar; Raghava, Gajendra P S; Pinnaka, Anil Kumar; Kumar, Ashwani

2016-05-26

Carotenoids have important functions in bacteria, ranging from harvesting light energy to neutralizing oxidants and acting as virulence factors. However, information pertaining to the carotenoids is scattered throughout the literature. Furthermore, information about the genes/proteins involved in the biosynthesis of carotenoids has tremendously increased in the post-genomic era. A web server providing the information about microbial carotenoids in a structured manner is required and will be a valuable resource for the scientific community working with microbial carotenoids. Here, we have created a manually curated, open access, comprehensive compilation of bacterial carotenoids named as ProCarDB- Prokaryotic Carotenoid Database. ProCarDB includes 304 unique carotenoids arising from 50 biosynthetic pathways distributed among 611 prokaryotes. ProCarDB provides important information on carotenoids, such as 2D and 3D structures, molecular weight, molecular formula, SMILES, InChI, InChIKey, IUPAC name, KEGG Id, PubChem Id, and ChEBI Id. The database also provides NMR data, UV-vis absorption data, IR data, MS data and HPLC data that play key roles in the identification of carotenoids. An important feature of this database is the extension of biosynthetic pathways from the literature and through the presence of the genes/enzymes in different organisms. The information contained in the database was mined from published literature and databases such as KEGG, PubChem, ChEBI, LipidBank, LPSN, and Uniprot. The database integrates user-friendly browsing and searching with carotenoid analysis tools to help the user. We believe that this database will serve as a major information centre for researchers working on bacterial carotenoids.

Full-scale monitoring of wind and suspension bridge response

NASA Astrophysics Data System (ADS)

Snæbjörnsson, J. T.; Jakobsen, J. B.; Cheynet, E.; Wang, J.

2017-12-01

Monitoring of real structures is important for many reasons. For structures susceptible to environmental actions, full-scale observations can provide valuable information about the environmental conditions at the site, as well as the characteristics of the excitation acting on the structure. The recorded data, if properly analyzed, can be used to validate and/or update experiments and models used in the design of new structures, such as the load description and modelling of the structural response. Various aspects of full-scale monitoring are discussed in the paper and the full-scale wind engineering laboratory at the Lysefjord suspension bridge introduced. The natural excitation of the bridge comes from wind and traffic. The surrounding terrain is complex and its effect on the wind flow can only be fully studied on site, in full-scale. The monitoring program and associated data analysis are described. These include various studies of the relevant turbulence characteristics, identification of dynamic properties and estimation of wind- and traffic-induced response parameters. The overall monitoring activity also included a novel application of the remote optical sensing in bridge engineering, which is found to have an important potential to complement traditional “single-point” wind observations by sonic anemometers.

The structure of brain glycogen phosphorylase-from allosteric regulation mechanisms to clinical perspectives.

PubMed

Mathieu, Cécile; Dupret, Jean-Marie; Rodrigues Lima, Fernando

2017-02-01

Glycogen phosphorylase (GP) is the key enzyme that regulates glycogen mobilization in cells. GP is a complex allosteric enzyme that comprises a family of three isozymes: muscle GP (mGP), liver GP (lGP), and brain GP (bGP). Although the three isozymes display high similarity and catalyze the same reaction, they differ in their sensitivity to the allosteric activator adenosine monophosphate (AMP). Moreover, inactivating mutations in mGP and lGP have been known to be associated with glycogen storage diseases (McArdle and Hers disease, respectively). The determination, decades ago, of the structure of mGP and lGP have allowed to better understand the allosteric regulation of these two isoforms and the development of specific inhibitors. Despite its important role in brain glycogen metabolism, the structure of the brain GP had remained elusive. Here, we provide an overview of the human brain GP structure and its relationship with the two other members of this key family of the metabolic enzymes. We also summarize how this structure provides valuable information to understand the regulation of bGP and to design specific ligands of potential pharmacological interest. © 2016 Federation of European Biochemical Societies.

A qualitative investigation of the nature of "informal supervision" among therapists in training.

PubMed

Coren, Sidney; Farber, Barry A

2017-11-29

This study investigated how, when, why, and with whom therapists in training utilize "informal supervision"-that is, engage individuals who are not their formally assigned supervisors in significant conversations about their clinical work. Participants were 16 doctoral trainees in clinical and counseling psychology programs. Semi-structured interviews were conducted and analyzed using the Consensual Qualitative Research (CQR) method. Seven domains emerged from the analysis, indicating that, in general, participants believe that informal and formal supervision offer many of the same benefits, including validation, support, and reassurance; freedom and safety to discuss doubts, anxieties, strong personal reactions to patients, clinical mistakes and challenges; and alternative approaches to clinical interventions. However, several differences also emerged between these modes of learning-for example, formal supervision is seen as more focused on didactics per se ("what to do"), whereas informal supervision is seen as providing more of a "holding environment." Overall, the findings of this study suggest that informal supervision is an important and valuable adjunctive practice by which clinical trainees augment their professional competencies. Recommendations are proposed for clinical practice and training, including the need to further specify the ethical boundaries of this unique and essentially unregulated type of supervision.

Searching fee and non-fee toxicology information resources: an overview of selected databases.

PubMed

Wright, L L

2001-01-12

Toxicology profiles organize information by broad subjects, the first of which affirms identity of the agent studied. Studies here show two non-fee databases (ChemFinder and ChemIDplus) verify the identity of compounds with high efficiency (63% and 73% respectively) with the fee-based Chemical Abstracts Registry file serving well to fill data gaps (100%). Continued searching proceeds using knowledge of structure, scope and content to select databases. Valuable sources for information are factual databases that collect data and facts in special subject areas organized in formats available for analysis or use. Some sources representative of factual files are RTECS, CCRIS, HSDB, GENE-TOX and IRIS. Numerous factual databases offer a wealth of reliable information; however, exhaustive searches probe information published in journal articles and/or technical reports with records residing in bibliographic databases such as BIOSIS, EMBASE, MEDLINE, TOXLINE and Web of Science. Listed with descriptions are numerous factual and bibliographic databases supplied by 11 producers. Given the multitude of options and resources, it is often necessary to seek service desk assistance. Questions were posed by telephone and e-mail to service desks at DIALOG, ISI, MEDLARS, Micromedex and STN International. Results of the survey are reported.

Genetic diversity of an Azorean endemic and endangered plant species inferred from inter-simple sequence repeat markers.

PubMed

Lopes, Maria S; Mendonça, Duarte; Bettencourt, Sílvia X; Borba, Ana R; Melo, Catarina; Baptista, Cláudio; da Câmara Machado, Artur

2014-06-26

Knowledge of the levels and distribution of genetic diversity is important for designing conservation strategies for threatened and endangered species so as to guarantee sustainable survival of populations and to preserve their evolutionary potential. Picconia azorica is a valuable Azorean endemic species recently classified as endangered. To contribute with information useful for the establishment of conservation programmes, the genetic variability and differentiation among 230 samples from 11 populations collected in three Azorean islands was accessed with eight inter-simple sequence repeat markers. A total of 64 polymorphic loci were detected. The majority of genetic variability was found within populations and no genetic structure was detected between populations and between islands. Also the coefficient of genetic differentiation and the level of gene flow indicate that geographical distances do not act as barriers for gene flow. In order to ensure the survival of populations in situ and ex situ management practices should be considered, including artificial propagation through the use of plant tissue culture techniques, not only for the restoration of habitat but also for the sustainable use of its valuable wood. Published by Oxford University Press on behalf of the Annals of Botany Company.

Second-Order Nonlinear Optical Dendrimers and Dendronized Hyperbranched Polymers.

PubMed

Tang, Runli; Li, Zhen

2017-01-01

Second-order nonlinear optical (NLO) dendrimers with a special topological structure were regarded as the most promising candidates for practical applications in the field of optoelectronic materials. Dendronized hyperbranched polymers (DHPs), a new type of polymers with dendritic structures, proposed and named by us recently, demonstrated interesting properties and some advantages over other polymers. Some of our work concerning these two types of polymers are presented herein, especially focusing on the design idea and structure-property relationship. To enhance their comprehensive NLO performance, dendrimers were designed and synthesized by adjusting their isolation mode, increasing the number of the dendritic generation, modifying their topological structure, introducing isolation chromophores, and utilizing the Ar-Ar F self-assembly effect. To make full use of the advantages of both the structural integrity of dendrimers and the convenient one-pot synthesis of hyperbranched polymers, DHPs were explored by utilizing low-generation dendrons as big monomers to construct hyperbranched polymers. These selected works could provide valuable information to deeply understand the relationship between the structure and properties of functional polymers with dendritic structures, but not only limited to the NLO ones, and might contribute much to the further development of functional polymers with rational design. © 2017 The Chemical Society of Japan & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Probabilistic seasonal Forecasts to deterministic Farm Leve Decisions: Innovative Approach

NASA Astrophysics Data System (ADS)

Mwangi, M. W.

2015-12-01

Climate change and vulnerability are major challenges in ensuring household food security. Climate information services have the potential to cushion rural households from extreme climate risks. However, most the probabilistic nature of climate information products is not easily understood by majority of smallholder farmers. Despite the probabilistic nature, climate information have proved to be a valuable climate risk adaptation strategy at the farm level. This calls for innovative ways to help farmers understand and apply climate information services to inform their farm level decisions. The study endeavored to co-design and test appropriate innovation systems for climate information services uptake and scale up necessary for achieving climate risk development. In addition it also determined the conditions necessary to support the effective performance of the proposed innovation system. Data and information sources included systematic literature review, secondary sources, government statistics, focused group discussions, household surveys and semi-structured interviews. Data wasanalyzed using both quantitative and qualitative data analysis techniques. Quantitative data was analyzed using the Statistical Package for Social Sciences (SPSS) software. Qualitative data was analyzed using qualitative techniques, which involved establishing the categories and themes, relationships/patterns and conclusions in line with the study objectives. Sustainable livelihood, reduced household poverty and climate change resilience were the impact that resulted from the study.

A Study of Personal Information Management Strategies for Online Faculty

ERIC Educational Resources Information Center

Kearns, Lorna R.; Frey, Barbara A.; Tomer, Christinger; Alman, Susan

2014-01-01

The literature suggests that personal information management is a serious challenge for many computer users. Online faculty are especially challenged because of the large number of electronic files necessitated by teaching online. Those who have experience in this environment may offer valuable insights regarding information management challenges…

Mathematics Framework for the 2013 National Assessment of Educational Progress

ERIC Educational Resources Information Center

National Assessment Governing Board, 2012

2012-01-01

Since 1973, the National Assessment of Educational Progress (NAEP) has gathered information about student achievement in mathematics. Results of these periodic assessments, produced in print and web-based formats, provide valuable information to a wide variety of audiences. They inform citizens about the nature of students' comprehension of the…

48 CFR 915.207-70 - Handling proposals and information during evaluation.

Code of Federal Regulations, 2010 CFR

2010-10-01

... information (data) before decision as to the award of a contract, or the transfer of valuable and sensitive information between competing offerors during the competitive phase of the acquisition process, would seriously disrupt the Government's decision-making process and undermine the integrity of the competitive...

77 FR 50711 - Notice of Proposed Information Collection for Public Comment: Pre-Purchase Homeownership...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-22

... Information Collection for Public Comment: Pre-Purchase Homeownership Counseling Demonstration and Impact... homeownership counseling. The evaluation will produce valuable information about the impact of pre- purchase homeownership counseling on a range of outcomes for low- to moderate-income, first-time home buyers. This is the...

Undergraduate Students' Use of Online Information in World Geography: Source Types and Selection Criteria

ERIC Educational Resources Information Center

Hong, Jung Eun; Jo, Injeong

2017-01-01

Offering up-to-date information and diverse perspectives on issues, online information can be a valuable resource that supplements traditional course materials like textbooks. In this paper, the source types that students' use for a course assignment and the criteria they apply to determine usefulness of the online information are examined.…

MolTalk – a programming library for protein structures and structure analysis

PubMed Central

Diemand, Alexander V; Scheib, Holger

2004-01-01

Background Two of the mostly unsolved but increasingly urgent problems for modern biologists are a) to quickly and easily analyse protein structures and b) to comprehensively mine the wealth of information, which is distributed along with the 3D co-ordinates by the Protein Data Bank (PDB). Tools which address this issue need to be highly flexible and powerful but at the same time must be freely available and easy to learn. Results We present MolTalk, an elaborate programming language, which consists of the programming library libmoltalk implemented in Objective-C and the Smalltalk-based interpreter MolTalk. MolTalk combines the advantages of an easy to learn and programmable procedural scripting with the flexibility and power of a full programming language. An overview of currently available applications of MolTalk is given and with PDBChainSaw one such application is described in more detail. PDBChainSaw is a MolTalk-based parser and information extraction utility of PDB files. Weekly updates of the PDB are synchronised with PDBChainSaw and are available for free download from the MolTalk project page following the link to PDBChainSaw. For each chain in a protein structure, PDBChainSaw extracts the sequence from its co-ordinates and provides additional information from the PDB-file header section, such as scientific organism, compound name, and EC code. Conclusion MolTalk provides a rich set of methods to analyse and even modify experimentally determined or modelled protein structures. These methods vary in complexity and are thus suitable for beginners and advanced programmers alike. We envision MolTalk to be most valuable in the following applications: 1) To analyse protein structures repetitively in large-scale, i.e. to benchmark protein structure prediction methods or to evaluate structural models. The quality of the resulting 3D-models can be assessed by e.g. calculating a Ramachandran-Sasisekharan plot. 2) To quickly retrieve information for (a limited number of) macro-molecular structures, i.e. H-bonds, salt bridges, contacts between amino acids and ligands or at the interface between two chains. 3) To programme more complex structural bioinformatics software and to implement demanding algorithms through its portability to Objective-C, e.g. iMolTalk. 4) To be used as a front end to databases, e.g. PDBChainSaw. PMID:15096277

MolTalk--a programming library for protein structures and structure analysis.

PubMed

Diemand, Alexander V; Scheib, Holger

2004-04-19

Two of the mostly unsolved but increasingly urgent problems for modern biologists are a) to quickly and easily analyse protein structures and b) to comprehensively mine the wealth of information, which is distributed along with the 3D co-ordinates by the Protein Data Bank (PDB). Tools which address this issue need to be highly flexible and powerful but at the same time must be freely available and easy to learn. We present MolTalk, an elaborate programming language, which consists of the programming library libmoltalk implemented in Objective-C and the Smalltalk-based interpreter MolTalk. MolTalk combines the advantages of an easy to learn and programmable procedural scripting with the flexibility and power of a full programming language. An overview of currently available applications of MolTalk is given and with PDBChainSaw one such application is described in more detail. PDBChainSaw is a MolTalk-based parser and information extraction utility of PDB files. Weekly updates of the PDB are synchronised with PDBChainSaw and are available for free download from the MolTalk project page http://www.moltalk.org following the link to PDBChainSaw. For each chain in a protein structure, PDBChainSaw extracts the sequence from its co-ordinates and provides additional information from the PDB-file header section, such as scientific organism, compound name, and EC code. MolTalk provides a rich set of methods to analyse and even modify experimentally determined or modelled protein structures. These methods vary in complexity and are thus suitable for beginners and advanced programmers alike. We envision MolTalk to be most valuable in the following applications:1) To analyse protein structures repetitively in large-scale, i.e. to benchmark protein structure prediction methods or to evaluate structural models. The quality of the resulting 3D-models can be assessed by e.g. calculating a Ramachandran-Sasisekharan plot.2) To quickly retrieve information for (a limited number of) macro-molecular structures, i.e. H-bonds, salt bridges, contacts between amino acids and ligands or at the interface between two chains.3) To programme more complex structural bioinformatics software and to implement demanding algorithms through its portability to Objective-C, e.g. iMolTalk.4) To be used as a front end to databases, e.g. PDBChainSaw.

Predicting nucleic acid binding interfaces from structural models of proteins

PubMed Central

Dror, Iris; Shazman, Shula; Mukherjee, Srayanta; Zhang, Yang; Glaser, Fabian; Mandel-Gutfreund, Yael

2011-01-01

The function of DNA- and RNA-binding proteins can be inferred from the characterization and accurate prediction of their binding interfaces. However the main pitfall of various structure-based methods for predicting nucleic acid binding function is that they are all limited to a relatively small number of proteins for which high-resolution three dimensional structures are available. In this study, we developed a pipeline for extracting functional electrostatic patches from surfaces of protein structural models, obtained using the I-TASSER protein structure predictor. The largest positive patches are extracted from the protein surface using the patchfinder algorithm. We show that functional electrostatic patches extracted from an ensemble of structural models highly overlap the patches extracted from high-resolution structures. Furthermore, by testing our pipeline on a set of 55 known nucleic acid binding proteins for which I-TASSER produces high-quality models, we show that the method accurately identifies the nucleic acids binding interface on structural models of proteins. Employing a combined patch approach we show that patches extracted from an ensemble of models better predicts the real nucleic acid binding interfaces compared to patches extracted from independent models. Overall, these results suggest that combining information from a collection of low-resolution structural models could be a valuable approach for functional annotation. We suggest that our method will be further applicable for predicting other functional surfaces of proteins with unknown structure. PMID:22086767

Interactions of information transfer along separable causal paths

NASA Astrophysics Data System (ADS)

Jiang, Peishi; Kumar, Praveen

2018-04-01

Complex systems arise as a result of interdependences between multiple variables, whose causal interactions can be visualized in a time-series graph. Transfer entropy and information partitioning approaches have been used to characterize such dependences. However, these approaches capture net information transfer occurring through a multitude of pathways involved in the interaction and as a result mask our ability to discern the causal interaction within a subgraph of interest through specific pathways. We build on recent developments of momentary information transfer along causal paths proposed by Runge [Phys. Rev. E 92, 062829 (2015), 10.1103/PhysRevE.92.062829] to develop a framework for quantifying information partitioning along separable causal paths. Momentary information transfer along causal paths captures the amount of information transfer between any two variables lagged at two specific points in time. Our approach expands this concept to characterize the causal interaction in terms of synergistic, unique, and redundant information transfer through separable causal paths. Through a graphical model, we analyze the impact of the separable and nonseparable causal paths and the causality structure embedded in the graph as well as the noise effect on information partitioning by using synthetic data generated from two coupled logistic equation models. Our approach can provide a valuable reference for an autonomous information partitioning along separable causal paths which form a causal subgraph influencing a target.

Informing Mechanistic Toxicology with Computational Molecular Models

EPA Science Inventory

Computational molecular models of chemicals interacting with biomolecular targets provides toxicologists a valuable, affordable, and sustainable source of in silico molecular level information that augments, enriches, and complements in vitro and in vivo effo...

High speed ultra-broadband amplitude modulators with ultrahigh extinction >65 dB

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

Liu, S.; Cai, H.; DeRose, C. T.

Here, we experimentally demonstrate ultrahigh extinction ratio (>65 dB) amplitude modulators (AMs) that can be electrically tuned to operate across a broad spectral range of 160 nm from 1480 – 1640 nm and 95 nm from 1280 – 1375 nm. Our on-chip AMs employ one extra coupler compared with conventional Mach-Zehnder interferometers (MZI), thus form a cascaded MZI (CMZI) structure. Either directional or adiabatic couplers are used to compose the CMZI AMs and experimental comparisons are made between these two different structures. Furthermore, we investigate the performance of CMZI AMs under extreme conditions such as using 95:5 split ratio couplersmore » and unbalanced waveguide losses. Electro-optic phase shifters are also integrated in the CMZI AMs for high-speed operation. Finally, we investigate the output optical phase when the amplitude is modulated, which provides us valuable information when both amplitude and phase are to be controlled. This demonstration not only paves the road to applications such as quantum information processing that requires high extinction ratio AMs but also significantly alleviates the tight fabrication tolerance needed for large-scale integrated photonics.« less

High speed ultra-broadband amplitude modulators with ultrahigh extinction >65 dB

DOE PAGES

Liu, S.; Cai, H.; DeRose, C. T.; ...

2017-05-04

Here, we experimentally demonstrate ultrahigh extinction ratio (>65 dB) amplitude modulators (AMs) that can be electrically tuned to operate across a broad spectral range of 160 nm from 1480 – 1640 nm and 95 nm from 1280 – 1375 nm. Our on-chip AMs employ one extra coupler compared with conventional Mach-Zehnder interferometers (MZI), thus form a cascaded MZI (CMZI) structure. Either directional or adiabatic couplers are used to compose the CMZI AMs and experimental comparisons are made between these two different structures. Furthermore, we investigate the performance of CMZI AMs under extreme conditions such as using 95:5 split ratio couplersmore » and unbalanced waveguide losses. Electro-optic phase shifters are also integrated in the CMZI AMs for high-speed operation. Finally, we investigate the output optical phase when the amplitude is modulated, which provides us valuable information when both amplitude and phase are to be controlled. This demonstration not only paves the road to applications such as quantum information processing that requires high extinction ratio AMs but also significantly alleviates the tight fabrication tolerance needed for large-scale integrated photonics.« less

Produce and Consume Linked Data with Drupal!

NASA Astrophysics Data System (ADS)

Corlosquet, Stéphane; Delbru, Renaud; Clark, Tim; Polleres, Axel; Decker, Stefan

Currently a large number of Web sites are driven by Content Management Systems (CMS) which manage textual and multimedia content but also - inherently - carry valuable information about a site's structure and content model. Exposing this structured information to the Web of Data has so far required considerable expertise in RDF and OWL modelling and additional programming effort. In this paper we tackle one of the most popular CMS: Drupal. We enable site administrators to export their site content model and data to the Web of Data without requiring extensive knowledge on Semantic Web technologies. Our modules create RDFa annotations and - optionally - a SPARQL endpoint for any Drupal site out of the box. Likewise, we add the means to map the site data to existing ontologies on the Web with a search interface to find commonly used ontology terms. We also allow a Drupal site administrator to include existing RDF data from remote SPARQL endpoints on the Web in the site. When brought together, these features allow networked RDF Drupal sites that reuse and enrich Linked Data. We finally discuss the adoption of our modules and report on a use case in the biomedical field and the current status of its deployment.

Multivariate data analysis and machine learning in Alzheimer's disease with a focus on structural magnetic resonance imaging.

PubMed

Falahati, Farshad; Westman, Eric; Simmons, Andrew

2014-01-01

Machine learning algorithms and multivariate data analysis methods have been widely utilized in the field of Alzheimer's disease (AD) research in recent years. Advances in medical imaging and medical image analysis have provided a means to generate and extract valuable neuroimaging information. Automatic classification techniques provide tools to analyze this information and observe inherent disease-related patterns in the data. In particular, these classifiers have been used to discriminate AD patients from healthy control subjects and to predict conversion from mild cognitive impairment to AD. In this paper, recent studies are reviewed that have used machine learning and multivariate analysis in the field of AD research. The main focus is on studies that used structural magnetic resonance imaging (MRI), but studies that included positron emission tomography and cerebrospinal fluid biomarkers in addition to MRI are also considered. A wide variety of materials and methods has been employed in different studies, resulting in a range of different outcomes. Influential factors such as classifiers, feature extraction algorithms, feature selection methods, validation approaches, and cohort properties are reviewed, as well as key MRI-based and multi-modal based studies. Current and future trends are discussed.

Raman imaging at biological interfaces: applications in breast cancer diagnosis

PubMed Central

2013-01-01

Background One of the most important areas of Raman medical diagnostics is identification and characterization of cancerous and noncancerous tissues. The methods based on Raman scattering has shown significant potential for probing human breast tissue to provide valuable information for early diagnosis of breast cancer. A vibrational fingerprint from the biological tissue provides information which can be used to identify, characterize and discriminate structures in breast tissue, both in the normal and cancerous environment. Results The paper reviews recent progress in understanding structure and interactions at biological interfaces of the human tissue by using confocal Raman imaging and IR spectroscopy. The important differences between the noncancerous and cancerous human breast tissues were found in regions characteristic for vibrations of carotenoids, fatty acids, proteins, and interfacial water. Particular attention was paid to the role played by unsaturated fatty acids and their derivatives as well as carotenoids and interfacial water. Conclusions We demonstrate that Raman imaging has reached a clinically relevant level in regard to breast cancer diagnosis applications. The results presented in the paper may have serious implications on understanding mechanisms of interactions in living cells under realistically crowded conditions of biological tissue. PMID:23705882

Detection and characterization of defects in moving parts of wind turbines

NASA Astrophysics Data System (ADS)

Forero, E.; Tibaduiza, D.; Anaya, M.; Castro, R.

2016-07-01

The detection, localization and characterization of defects in a material or a part that conform a structure is possible by using the transmission and reception of ultrasonic signals. Different strategies are used to achieve extract information from the part under evaluation. For this, it is then possible to use a distributed sensors arrays on the surface of the material and using scanning techniques such as are A-scan or B-scan, where it is possible to increase the level of detail regarding location, orientation and size of defects found, according to the strategy used. However, the systems and inspection techniques are often limited by the geometries and access to different types of structures. Due to these reasons, the acquisition of the returned signals, for identification and attenuation time, can suppress valuable information for accurate characterization of imperfections found in shape and location. In this paper, the use of spectral analysis of the collected signals is proposed as a tool for detection and characterization of defects in a structure. This analysis allows to determining the power distribution in a frequency range. This methodology is useful in non-destructive evaluation when it is not possible to have full access to the structure under inspection. In this case it is applied on a wind turbine operating to make the study of different echoes captured according to the geometry of the part and comparing said conducting analysis with previously established patterns of shapes, orientations, and sizes of defects found.

Solvent-free optical recording of structural colours on pre-imprinted photocrosslinkable nanostructures

NASA Astrophysics Data System (ADS)

Jiang, Hao; Rezaei, Mohamad; Abdolahi, Mahssa; Kaminska, Bozena

2017-09-01

Optical digital information storage media, despite their ever-increasing storage capacity and data transfer rate, are vulnerable to the potential risk of turning inaccessible. For this reason, long-term eye-readable full-colour optical archival storage is in high demand for preserving valuable information from cultural, intellectual, and scholarly resources. However, the concurrent requirements in recording colours inexpensively and precisely, and preserving colours for the very long term (for at least 100 years), have not yet been met by existing storage techniques. Structural colours hold the promise to overcome such challenges. However, there is still the lack of an inexpensive, rapid, reliable, and solvent-free optical patterning technique for recording structural colours. In this paper, we introduce an enabling technique based on optical and thermal patterning of nanoimprinted SU-8 nanocone arrays. Using photocrosslinking and thermoplastic flow of SU-8, diffractive structural colours of nanocone arrays are recorded using ultra-violet (UV) exposure followed by the thermal development and reshaping of nanocones. Different thermal treatment procedures in reshaping nanocones are investigated and compared, and two-step progressive baking is found to allow the controllable reshaping of nanocones. The height of the nanocones and brightness of diffractive colours are modulated by varying the UV exposure dose to enable grey-scale patterning. An example of recorded full-colour image through half-tone patterning is also demonstrated. The presented technique requires only low-power continuous-wave UV light and is very promising to be adopted for professional and consumer archival storage applications.

Transparent ICD and DRG coding using information technology: linking and associating information sources with the eXtensible Markup Language.

PubMed

Hoelzer, Simon; Schweiger, Ralf K; Dudeck, Joachim

2003-01-01

With the introduction of ICD-10 as the standard for diagnostics, it becomes necessary to develop an electronic representation of its complete content, inherent semantics, and coding rules. The authors' design relates to the current efforts by the CEN/TC 251 to establish a European standard for hierarchical classification systems in health care. The authors have developed an electronic representation of ICD-10 with the eXtensible Markup Language (XML) that facilitates integration into current information systems and coding software, taking different languages and versions into account. In this context, XML provides a complete processing framework of related technologies and standard tools that helps develop interoperable applications. XML provides semantic markup. It allows domain-specific definition of tags and hierarchical document structure. The idea of linking and thus combining information from different sources is a valuable feature of XML. In addition, XML topic maps are used to describe relationships between different sources, or "semantically associated" parts of these sources. The issue of achieving a standardized medical vocabulary becomes more and more important with the stepwise implementation of diagnostically related groups, for example. The aim of the authors' work is to provide a transparent and open infrastructure that can be used to support clinical coding and to develop further software applications. The authors are assuming that a comprehensive representation of the content, structure, inherent semantics, and layout of medical classification systems can be achieved through a document-oriented approach.

Transparent ICD and DRG Coding Using Information Technology: Linking and Associating Information Sources with the eXtensible Markup Language

PubMed Central

Hoelzer, Simon; Schweiger, Ralf K.; Dudeck, Joachim

2003-01-01

With the introduction of ICD-10 as the standard for diagnostics, it becomes necessary to develop an electronic representation of its complete content, inherent semantics, and coding rules. The authors' design relates to the current efforts by the CEN/TC 251 to establish a European standard for hierarchical classification systems in health care. The authors have developed an electronic representation of ICD-10 with the eXtensible Markup Language (XML) that facilitates integration into current information systems and coding software, taking different languages and versions into account. In this context, XML provides a complete processing framework of related technologies and standard tools that helps develop interoperable applications. XML provides semantic markup. It allows domain-specific definition of tags and hierarchical document structure. The idea of linking and thus combining information from different sources is a valuable feature of XML. In addition, XML topic maps are used to describe relationships between different sources, or “semantically associated” parts of these sources. The issue of achieving a standardized medical vocabulary becomes more and more important with the stepwise implementation of diagnostically related groups, for example. The aim of the authors' work is to provide a transparent and open infrastructure that can be used to support clinical coding and to develop further software applications. The authors are assuming that a comprehensive representation of the content, structure, inherent semantics, and layout of medical classification systems can be achieved through a document-oriented approach. PMID:12807813

Lessons from (co-)evolution in the docking of proteins and peptides for CAPRI Rounds 28-35.

PubMed

Yu, Jinchao; Andreani, Jessica; Ochsenbein, Françoise; Guerois, Raphaël

2017-03-01

Computational protein-protein docking is of great importance for understanding protein interactions at the structural level. Critical assessment of prediction of interactions (CAPRI) experiments provide the protein docking community with a unique opportunity to blindly test methods based on real-life cases and help accelerate methodology development. For CAPRI Rounds 28-35, we used an automatic docking pipeline integrating the coarse-grained co-evolution-based potential InterEvScore. This score was developed to exploit the information contained in the multiple sequence alignments of binding partners and selectively recognize co-evolved interfaces. Together with Zdock/Frodock for rigid-body docking, SOAP-PP for atomic potential and Rosetta applications for structural refinement, this pipeline reached high performance on a majority of targets. For protein-peptide docking and interfacial water position predictions, we also explored different means of taking evolutionary information into account. Overall, our group ranked 1 st by correctly predicting 10 targets, composed of 1 High, 7 Medium and 2 Acceptable predictions. Excellent and Outstanding levels of accuracy were reached for each of the two water prediction targets, respectively. Altogether, in 15 out of 18 targets in total, evolutionary information, either through co-evolution or conservation analyses, could provide key constraints to guide modeling towards the most likely assemblies. These results open promising perspectives regarding the way evolutionary information can be valuable to improve docking prediction accuracy. Proteins 2017; 85:378-390. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Test Expectancy and Memory for Important Information

ERIC Educational Resources Information Center

Middlebrooks, Catherine D.; Murayama, Kou; Castel, Alan D.

2017-01-01

Prior research suggests that learners study and remember information differently depending upon the type of test they expect to later receive. The current experiments investigate how testing expectations impact the study of and memory for valuable information. Participants studied lists of words ranging in value from 1 to 10 points with the goal…

Structural studies of RNA-protein complexes: A hybrid approach involving hydrodynamics, scattering, and computational methods.

PubMed

Patel, Trushar R; Chojnowski, Grzegorz; Astha; Koul, Amit; McKenna, Sean A; Bujnicki, Janusz M

2017-04-15

The diverse functional cellular roles played by ribonucleic acids (RNA) have emphasized the need to develop rapid and accurate methodologies to elucidate the relationship between the structure and function of RNA. Structural biology tools such as X-ray crystallography and Nuclear Magnetic Resonance are highly useful methods to obtain atomic-level resolution models of macromolecules. However, both methods have sample, time, and technical limitations that prevent their application to a number of macromolecules of interest. An emerging alternative to high-resolution structural techniques is to employ a hybrid approach that combines low-resolution shape information about macromolecules and their complexes from experimental hydrodynamic (e.g. analytical ultracentrifugation) and solution scattering measurements (e.g., solution X-ray or neutron scattering), with computational modeling to obtain atomic-level models. While promising, scattering methods rely on aggregation-free, monodispersed preparations and therefore the careful development of a quality control pipeline is fundamental to an unbiased and reliable structural determination. This review article describes hydrodynamic techniques that are highly valuable for homogeneity studies, scattering techniques useful to study the low-resolution shape, and strategies for computational modeling to obtain high-resolution 3D structural models of RNAs, proteins, and RNA-protein complexes. Copyright © 2016 The Author(s). Published by Elsevier Inc. All rights reserved.

Uncertainty quantification in operational modal analysis with stochastic subspace identification: Validation and applications

NASA Astrophysics Data System (ADS)

Reynders, Edwin; Maes, Kristof; Lombaert, Geert; De Roeck, Guido

2016-01-01

Identified modal characteristics are often used as a basis for the calibration and validation of dynamic structural models, for structural control, for structural health monitoring, etc. It is therefore important to know their accuracy. In this article, a method for estimating the (co)variance of modal characteristics that are identified with the stochastic subspace identification method is validated for two civil engineering structures. The first structure is a damaged prestressed concrete bridge for which acceleration and dynamic strain data were measured in 36 different setups. The second structure is a mid-rise building for which acceleration data were measured in 10 different setups. There is a good quantitative agreement between the predicted levels of uncertainty and the observed variability of the eigenfrequencies and damping ratios between the different setups. The method can therefore be used with confidence for quantifying the uncertainty of the identified modal characteristics, also when some or all of them are estimated from a single batch of vibration data. Furthermore, the method is seen to yield valuable insight in the variability of the estimation accuracy from mode to mode and from setup to setup: the more informative a setup is regarding an estimated modal characteristic, the smaller is the estimated variance.

Active Piezoelectric Structures for Tip Clearance Management Assessed

NASA Technical Reports Server (NTRS)

1995-01-01

Managing blade tip clearance in turbomachinery stages is critical to developing advanced subsonic propulsion systems. Active casing structures with embedded piezoelectric actuators appear to be a promising solution. They can control static and dynamic tip clearance, compensate for uneven deflections, and accomplish electromechanical coupling at the material level. In addition, they have a compact design. To assess the feasibility of this concept and assist the development of these novel structures, the NASA Lewis Research Center developed in-house computational capabilities for composite structures with piezoelectric actuators and sensors, and subsequently used them to simulate candidate active casing structures. The simulations indicated the potential of active casings to modify the blade tip clearance enough to improve stage efficiency. They also provided valuable design information, such as preliminary actuator configurations (number and location) and the corresponding voltage patterns required to compensate for uneven casing deformations. An active ovalization of a casing with four discrete piezoceramic actuators attached on the outer surface is shown. The center figure shows the predicted radial displacements along the hoop direction that are induced when electrostatic voltage is applied at the piezoceramic actuators. This work, which has demonstrated the capabilities of in-house computational models to analyze and design active casing structures, is expected to contribute toward the development of advanced subsonic engines.

System Analysis and Design of a Low-Cost Micromechanical Seeker System

DTIC Science & Technology

2008-06-01

reporting burden for the collection of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching...who devoted a valuable amount of time to advising me with academic coursework as well as thesis research. Dan, your attention to detail and ability...never have come to be. Many thanks to Sean George, who sacrificed his valuable time to guide me through constructing the projectile flight simulation

Student perception and conceptual development as represented by student mental models of atomic structure

NASA Astrophysics Data System (ADS)

Park, Eun Jung

The nature of matter based upon atomic theory is a principal concept in science; hence, how to teach and how to learn about atoms is an important subject for science education. To this end, this study explored student perceptions of atomic structure and how students learn about this concept by analyzing student mental models of atomic structure. Changes in student mental models serve as a valuable resource for comprehending student conceptual development. Data was collected from students who were taking the introductory chemistry course. Responses to course examinations, pre- and post-questionnaires, and pre- and post-interviews were used to analyze student mental models of atomic structure. First, this study reveals that conceptual development can be achieved, either by elevating mental models toward higher levels of understanding or by developing a single mental model. This study reinforces the importance of higher-order thinking skills to enable students to relate concepts in order to construct a target model of atomic structure. Second, Bohr's orbital structure seems to have had a strong influence on student perceptions of atomic structure. With regard to this finding, this study suggests that it is instructionally important to teach the concept of "orbitals" related to "quantum theory." Third, there were relatively few students who had developed understanding at the level of the target model, which required student understanding of the basic ideas of quantum theory. This study suggests that the understanding of atomic structure based on the idea of quantum theory is both important and difficult. Fourth, this study included different student assessments comprised of course examinations, questionnaires, and interviews. Each assessment can be used to gather information to map out student mental models. Fifth, in the comparison of the pre- and post-interview responses, this study showed that high achieving students moved toward more improved models or to advanced levels of understanding. The analysis of mental models in this study has provided information describing student understanding of the nature and structure of an atom. In addition to an assessment of student cognition, information produced from this study can serve as an important resource for curriculum development, teacher education, and instruction.

BIM-Based Timber Structures Refurbishment of the Immovable Heritage Listed Buildings

NASA Astrophysics Data System (ADS)

Henek, Vladan; Venkrbec, Václav

2017-12-01

The use of Building information model (BIM) design tools is no longer an exception, but a common issue. When designing new buildings or complex renovations using BIM, the benefits have already been repeatedly published. The essence of BIM is to create a multidimensional geometric model of a planned building electronically on a computer, supplemented with the necessary information in advance of the construction process. Refurbishment is a specific process that combines both - new structures and demolished structures, or structures that need to be dismantled, repaired, and then returned to the original position. Often it can be historically valuable part of the building. BIM-based repairs and refurbishments of the constructions, especially complicated repairs of the structures of roof trusses of immovable heritage listed buildings, have not yet been credibly presented. However, the use of BIM tools may be advantageous in this area, because user can quickly response to the necessary changes that may be needed during refurbishments, but also in connection with the quick assessment and cost estimation of any unexpected additional works. The paper deals with the use of BIM in the field of repairs and refurbishment of the buildings in general. The emphasis on monumentally protected elements was priority. Advantage of the proposal research is demonstrated on case study of the refurbishment of the immovable heritage listed truss roof. According to this study, this construction was realized in the Czech Republic. Case study consists of 3D modelled truss parts and the connected technological workflow base. The project work was carried out in one common model environment.

Annotating Protein Functional Residues by Coupling High-Throughput Fitness Profile and Homologous-Structure Analysis

PubMed Central

Du, Yushen; Wu, Nicholas C.; Jiang, Lin; Zhang, Tianhao; Gong, Danyang; Shu, Sara; Wu, Ting-Ting

2016-01-01

ABSTRACT Identification and annotation of functional residues are fundamental questions in protein sequence analysis. Sequence and structure conservation provides valuable information to tackle these questions. It is, however, limited by the incomplete sampling of sequence space in natural evolution. Moreover, proteins often have multiple functions, with overlapping sequences that present challenges to accurate annotation of the exact functions of individual residues by conservation-based methods. Using the influenza A virus PB1 protein as an example, we developed a method to systematically identify and annotate functional residues. We used saturation mutagenesis and high-throughput sequencing to measure the replication capacity of single nucleotide mutations across the entire PB1 protein. After predicting protein stability upon mutations, we identified functional PB1 residues that are essential for viral replication. To further annotate the functional residues important to the canonical or noncanonical functions of viral RNA-dependent RNA polymerase (vRdRp), we performed a homologous-structure analysis with 16 different vRdRp structures. We achieved high sensitivity in annotating the known canonical polymerase functional residues. Moreover, we identified a cluster of noncanonical functional residues located in the loop region of the PB1 β-ribbon. We further demonstrated that these residues were important for PB1 protein nuclear import through the interaction with Ran-binding protein 5. In summary, we developed a systematic and sensitive method to identify and annotate functional residues that are not restrained by sequence conservation. Importantly, this method is generally applicable to other proteins about which homologous-structure information is available. PMID:27803181

Changes in resistant starch from two banana cultivars during postharvest storage.

PubMed

Wang, Juan; Tang, Xue Juan; Chen, Ping Sheng; Huang, Hui Hua

2014-08-01

Banana resistant starch samples were extracted and isolated from two banana cultivars (Musa AAA group, Cavendish subgroup and Musa ABB group, Pisang Awak subgroup) at seven ripening stages during postharvest storage. The structures of the resistant starch samples were analysed by light microscopy, polarising microscopy, scanning electron microscopy, X-ray diffraction, and infrared spectroscopy. Physicochemical properties (e.g., water-holding capacity, solubility, swelling power, transparency, starch-iodine absorption spectrum, and Brabender microviscoamylograph profile) were determined. The results revealed significant differences in microstructure and physicochemical characteristics among the banana resistant starch samples during different ripening stages. The results of this study provide valuable information for the potential applications of banana resistant starches. Copyright © 2014 Elsevier Ltd. All rights reserved.

Understanding the pros and cons of organ donation decision-making: Decisional balance and expressing donation intentions among African Americans.

PubMed

Flemming, Shauna St Clair; Redmond, Nakeva; Williamson, Dana Hz; Thompson, Nancy J; Perryman, Jennie P; Patzer, Rachel E; Arriola, Kimberly Jacob

2018-04-01

Increasing public commitment to organ donation is critical to improving donor kidney availability for end-stage renal disease patients desiring transplant. This study surveyed ( N = 1339) African Americans, measuring perceived pros relative to cons of organ donation, to evaluate an existing Transtheoretical Model decisional balance scale and associations between decisional balance and expressing donation intentions. Findings supported the existing scale structure. More positive decisional balance ratios were associated with 1.76 times the odds of expressing intentions (95% confidence interval = 1.52-2.04). Pros were more strongly linked to donation intentions than cons. Greater understanding of organ donation decision-making is valuable for informing interventions that encourage donation.

Testing for entanglement with periodic coarse graining

NASA Astrophysics Data System (ADS)

Tasca, D. S.; Rudnicki, Łukasz; Aspden, R. S.; Padgett, M. J.; Souto Ribeiro, P. H.; Walborn, S. P.

2018-04-01

Continuous-variable systems find valuable applications in quantum information processing. To deal with an infinite-dimensional Hilbert space, one in general has to handle large numbers of discretized measurements in tasks such as entanglement detection. Here we employ the continuous transverse spatial variables of photon pairs to experimentally demonstrate entanglement criteria based on a periodic structure of coarse-grained measurements. The periodization of the measurements allows an efficient evaluation of entanglement using spatial masks acting as mode analyzers over the entire transverse field distribution of the photons and without the need to reconstruct the probability densities of the conjugate continuous variables. Our experimental results demonstrate the utility of the derived criteria with a success rate in entanglement detection of ˜60 % relative to 7344 studied cases.

Finite element prediction on the chassis design of UniART4 racing car

NASA Astrophysics Data System (ADS)

Zaman, Z. I.; Basaruddin, K. S.; Basha, M. H.; Rahman, M. T. Abd; Daud, R.

2017-09-01

This paper presents the analysis and evaluation of the chassis design for University Automotive Racing Team No. 4 (UniART4) car based on finite element analysis. The existing UniART4 car chassis was measured and modelled geometrically using Solidwork before analysed in FEA software (ANSYS). Four types of static structural analysis were used to predict the chassis design capability under four different loading conditions; vertical bending, lateral bending, lateral torsion and horizontal lozenging. The results showed the chassis subjected to the highest stress and strain under horizontal lozenging, whereas the minimum stress and strain response was obtained under lateral bending. The present analysis result could provide valuable information in predicting the sustainability of the current UniART car chassis design.

Fourier transform mid infrared spectroscopy applications for monitoring the structural plasticity of plant cell walls

PubMed Central

Largo-Gosens, Asier; Hernández-Altamirano, Mabel; García-Calvo, Laura; Alonso-Simón, Ana; Álvarez, Jesús; Acebes, José L.

2014-01-01

Fourier transform mid-infrared (FT-MIR) spectroscopy has been extensively used as a potent, fast and non-destructive procedure for analyzing cell wall architectures, with the capacity to provide abundant information about their polymers, functional groups, and in muro entanglement. In conjunction with multivariate analyses, this method has proved to be a valuable tool for tracking alterations in cell walls. The present review examines recent progress in the use of FT-MIR spectroscopy to monitor cell wall changes occurring in muro as a result of various factors, such as growth and development processes, genetic modifications, exposition or habituation to cellulose biosynthesis inhibitors and responses to other abiotic or biotic stresses, as well as its biotechnological applications. PMID:25071791

Multinuclear solid film state NMR studies of metal oxide catalysts and minerals

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

Maxwell, R.S.; Stec, D.F.; Ellis, P.D.

1996-10-01

Several of our investigations of heterogeneous process by novel NMR experiments and analyses are reviewed and the utility and limitations of NMR spectroscopy for these areas discussed. Out studies have included the following: dynamics and arrangements of proton-containing adsorbates, primarily Bronsted acid sites and water, on the surface of zirconia and alumina catalysts; hydrogen dynamics and coordinates in synthetic aluminum oxyhydroxides; phase separation and crystallinity of synthetic minerals. In combination with the complementary results obtained in our laboratory via infrared spectroscopy, thermal analysis (primarily TGA and DSC), and catalytic activity measurements, these NMR data provide unique and valuable information onmore » atomic and molecular dynamics, identities, and structures without requiring pristine, single crystal specimens.« less

Compact terahertz wave polarization beam splitter using photonic crystal.

PubMed

Mo, Guo-Qiang; Li, Jiu-Sheng

2016-09-01

Electromagnetic polarization conveys valuable information for signal processing. Manipulation of a terahertz wave polarization state exhibits tremendous potential in developing applications of terahertz science and technology. We propose an approach to efficiently split transverse-electric and transverse-magnetic polarized terahertz waves into different propagation directions over the frequency range from 0.9998 to 1.0007 THz. Both the plane wave expansion method and the finite-difference time-domain method are used to calculate and analyze the transmission characteristics of the proposed device. The present device is very compact and the total size is 1.02  mm×0.99  mm. This polarization beam splitter performance indicates that the structure has a potential application for forthcoming terahertz-wave integrated circuit fields.

Structural characterisation by both positive- and negative-ion electrospray mass spectrometry of partially methyl-esterified oligogalacturonides purified by semi-preparative high-performance anion-exchange chromatography.

PubMed

Quéméner, Bernard; Désiré, Cédric; Lahaye, Marc; Debrauwer, Laurent; Negroni, Luc

2003-01-01

The off-line coupling of high-performance anion-exchange chromatography (HPAEC) to electrospray ionisation/ion trap mass spectrometry (ESI-ITMS) is described. The Dionex carbohydrate membrane desalter (CMD) has been assessed as an on-line chromatographic desalting system to remove the high sodium concentration necessary for the HPAEC separation of partially methyl-esterified oligogalacturonides. The developed HPAEC configuration proved to be suitable for indirect coupling with ESI-ITMS. This paper provides some interesting features of positive- and negative-ion multistage tandem mass spectrometry (MS(n)) analysis of these acidic oligosaccharides. The spectra acquired in both negative- and positive-ion modes show characteristic fragment ions resulting from glycosidic bond and cross-ring cleavages. Some new mass spectrometric fragmentation routes are also described. The positive-ion mode gave more complex spectra but was as informative as the negative-ion mode. ESI-ITMS was revealed to be, as previously reported from direct use on an unseparated enzymatic digest, a powerful sequencing technique for the determination of linkage type and the methyl ester distribution of partially methyl-esterified oligogalacturonides. Moreover, unlike matrix-assisted laser desorption/ionisation time-of-flight mass spectrometry (MALDI-ToF MS), it gives valuable information on the elution behaviour of these oligomers in relation to their structure, namely the HPAEC co-elution of isomeric structures.

Statistical approaches to maximize recombinant protein expression in Escherichia coli: a general review.

PubMed

Papaneophytou, Christos P; Kontopidis, George

2014-02-01

The supply of many valuable proteins that have potential clinical or industrial use is often limited by their low natural availability. With the modern advances in genomics, proteomics and bioinformatics, the number of proteins being produced using recombinant techniques is exponentially increasing and seems to guarantee an unlimited supply of recombinant proteins. The demand of recombinant proteins has increased as more applications in several fields become a commercial reality. Escherichia coli (E. coli) is the most widely used expression system for the production of recombinant proteins for structural and functional studies. However, producing soluble proteins in E. coli is still a major bottleneck for structural biology projects. One of the most challenging steps in any structural biology project is predicting which protein or protein fragment will express solubly and purify for crystallographic studies. The production of soluble and active proteins is influenced by several factors including expression host, fusion tag, induction temperature and time. Statistical designed experiments are gaining success in the production of recombinant protein because they provide information on variable interactions that escape the "one-factor-at-a-time" method. Here, we review the most important factors affecting the production of recombinant proteins in a soluble form. Moreover, we provide information about how the statistical design experiments can increase protein yield and purity as well as find conditions for crystal growth. Copyright © 2013 Elsevier Inc. All rights reserved.

Crystallization of bi-functional ligand protein complexes.

PubMed

Antoni, Claudia; Vera, Laura; Devel, Laurent; Catalani, Maria Pia; Czarny, Bertrand; Cassar-Lajeunesse, Evelyn; Nuti, Elisa; Rossello, Armando; Dive, Vincent; Stura, Enrico Adriano

2013-06-01

Homodimerization is important in signal transduction and can play a crucial role in many other biological systems. To obtaining structural information for the design of molecules able to control the signalization pathways, the proteins involved will have to be crystallized in complex with ligands that induce dimerization. Bi-functional drugs have been generated by linking two ligands together chemically and the relative crystallizability of complexes with mono-functional and bi-functional ligands has been evaluated. There are problems associated with crystallization with such ligands, but overall, the advantages appear to be greater than the drawbacks. The study involves two matrix metalloproteinases, MMP-12 and MMP-9. Using flexible and rigid linkers we show that it is possible to control the crystal packing and that by changing the ligand-enzyme stoichiometric ratio, one can toggle between having one bi-functional ligand binding to two enzymes and having the same ligand bound to each enzyme. The nature of linker and its point of attachment on the ligand can be varied to aid crystallization, and such variations can also provide valuable structural information about the interactions made by the linker with the protein. We report here the crystallization and structure determination of seven ligand-dimerized complexes. These results suggest that the use of bi-functional drugs can be extended beyond the realm of protein dimerization to include all drug design projects. Copyright © 2013 Elsevier Inc. All rights reserved.

Exploring breast cancer preventive lifestyle and social support of Iranian women: a study protocol for a mixed-methods approach.

PubMed

Khazaee-Pool, Maryam; Pashaei, Tahereh; Jahangiry, Leila; Ponnet, Koen; Gholami, Ali

2017-06-07

It is widely accepted that a healthy lifestyle may decrease the probability of developing cancer. This study aimed to describe a study protocol that makes it possible to explore preventive health lifestyles of Iranian women and their received social support for the purpose of developing cultural strategies to increase breast cancer prevention. A mixed-methods study will be accomplished in two sequential parts. First, a cross-sectional study will be conducted in which 2,250 Iranian women are recruited by using a random multistage cluster sampling of 20 health care centers. Structured face-to-face interviews will be conducted to obtain information on the participants' health lifestyle and perceived social support. Data will be analyzed using both multivariate regression and structural equation modeling techniques. Then, a qualitative study will be conducted among employed women using a purposive sampling design. Data will be collected by means of focus groups and semi-structured interviews and will be analyzed using a conventional content analysis approach. The results of the quantitative and qualitative study will be used to develop breast cancer preventive strategies. Researchers need to acquire knowledge regarding the lifestyle and perceived social support of Iranian women that will foster culturally competent approaches to promote healthy lifestyles to develop breast cancer preventive strategies. Examining breast cancer preventive lifestyles provides valuable information for designing applicable intervention programs for improving women's health.

Applications of Protein Thermodynamic Database for Understanding Protein Mutant Stability and Designing Stable Mutants.

PubMed

Gromiha, M Michael; Anoosha, P; Huang, Liang-Tsung

2016-01-01

Protein stability is the free energy difference between unfolded and folded states of a protein, which lies in the range of 5-25 kcal/mol. Experimentally, protein stability is measured with circular dichroism, differential scanning calorimetry, and fluorescence spectroscopy using thermal and denaturant denaturation methods. These experimental data have been accumulated in the form of a database, ProTherm, thermodynamic database for proteins and mutants. It also contains sequence and structure information of a protein, experimental methods and conditions, and literature information. Different features such as search, display, and sorting options and visualization tools have been incorporated in the database. ProTherm is a valuable resource for understanding/predicting the stability of proteins and it can be accessed at http://www.abren.net/protherm/ . ProTherm has been effectively used to examine the relationship among thermodynamics, structure, and function of proteins. We describe the recent progress on the development of methods for understanding/predicting protein stability, such as (1) general trends on mutational effects on stability, (2) relationship between the stability of protein mutants and amino acid properties, (3) applications of protein three-dimensional structures for predicting their stability upon point mutations, (4) prediction of protein stability upon single mutations from amino acid sequence, and (5) prediction methods for addressing double mutants. A list of online resources for predicting has also been provided.

Direct and comprehensive analysis of dyes based on integrated molecular and structural information via laser desorption laser postionization mass spectrometry.

PubMed

Liu, Rong; Yin, Zhibin; Leng, Yixin; Hang, Wei; Huang, Benli

2018-01-01

Laser desorption laser postionization time-of-flight mass spectrometry (LDPI-TOFMS) was employed for direct analysis and determination of typical basic dyes. It was also used for the analysis and comprehensive understanding of complex materials such as blue ballpoint pen inks. Simultaneous emergences of fragmental and molecular information largely simplify and facilitate unambiguous identification of dyes via variable energy of 266nm postionization laser. More specifically, by optimizing postionization laser energy with the same energy of desorption laser, the structurally significant results show definite differences in the fragmentation patterns, which offer opportunities for discrimination of isomeric species with identical molecular weight. Moreover, relatively high spectra resolution can be acquired without the expense of sensitivity. In contrast to laser desorption/ionization mass spectrometry (LDI-MS), LDPI-MS simultaneously offers valuable molecular information about dyes in traces, solvents and additives about inks, thereby offering direct determination and comprehensive understanding of blue ballpoint inks and giving a high level of confidence to discriminate the complicated evidentiary samples. In addition, direct analysis of the inks not only allows the avoidance of the tedious sample preparation processes, significantly shortening the overall analysis time and improving throughput, but allows minimized sample consumption which is important for rare and precious samples. Copyright © 2017 Elsevier B.V. All rights reserved.

Expectation propagation for large scale Bayesian inference of non-linear molecular networks from perturbation data.

PubMed

Narimani, Zahra; Beigy, Hamid; Ahmad, Ashar; Masoudi-Nejad, Ali; Fröhlich, Holger

2017-01-01

Inferring the structure of molecular networks from time series protein or gene expression data provides valuable information about the complex biological processes of the cell. Causal network structure inference has been approached using different methods in the past. Most causal network inference techniques, such as Dynamic Bayesian Networks and ordinary differential equations, are limited by their computational complexity and thus make large scale inference infeasible. This is specifically true if a Bayesian framework is applied in order to deal with the unavoidable uncertainty about the correct model. We devise a novel Bayesian network reverse engineering approach using ordinary differential equations with the ability to include non-linearity. Besides modeling arbitrary, possibly combinatorial and time dependent perturbations with unknown targets, one of our main contributions is the use of Expectation Propagation, an algorithm for approximate Bayesian inference over large scale network structures in short computation time. We further explore the possibility of integrating prior knowledge into network inference. We evaluate the proposed model on DREAM4 and DREAM8 data and find it competitive against several state-of-the-art existing network inference methods.

Large scale atmospheric waves in the Venus mesosphere as seen by the VeRa Radio Science instrument on Venus Express

NASA Astrophysics Data System (ADS)

Tellmann, Silvia; Häusler, Bernd; Hinson, David P.; Tyler, G. Leonard; Andert, Thomas P.; Bird, Michael K.; Imamura, Takeshi; Pätzold, Martin; Remus, Stefan

2015-04-01

Atmospheric waves on all spatial scales play a crucial role in the redistribution of energy, momentum, and atmospheric constituent in planetary atmosphere and are thought to be involved in the development and maintenance of the atmospheric superrotation on Venus. The Venus Express Radio-Science Experiment VeRa sounded the Venus neutral atmosphere and ionosphere in Earth occultation geometry using the spacecraft radio subsystem at two coherent frequencies. Radial profiles of neutral number density, covering the altitude range 40-90 km, are then converted to vertical profiles of temperature and pressure, assuming hydrostatic equilibrium. The extensive VeRa data set enables us to study global scale atmospheric wave phenomena like thermal tides in the mesosphere and troposphere. A pronounced local time dependency of the temperature is found in the mesosphere at different altitude levels. Wave-2 structures dominate the low latitude range in the upper mesosphere while the higher latitudes show a strong wave-1 structure at the top of the cloud layer. The investigation of these wave structures provides valuable information about the energy transport in the atmosphere.

Semiconductor Clathrates: In Situ Studies of Their High Pressure, Variable Temperature and Synthesis Behavior

NASA Astrophysics Data System (ADS)

Machon, D.; McMillan, P. F.; San-Miguel, A.; Barnes, P.; Hutchins, P. T.

In situ studies have provided valuable new information on the synthesis mechanisms, low temperature properties and high pressure behavior of semiconductor clathrates. Here we review work using synchrotron and laboratory X-ray diffraction and Raman scattering used to study mainly Si-based clathrates under a variety of conditions. During synthesis of the Type I clathrate Na8Si46 by metastable thermal decomposition from NaSi in vacuum, we observe an unusual quasi-epitaxial process where the clathrate structure appears to nucleate and grow directly from the Na-deficient Zintl phase surface. Low temperature X-ray studies of the guest-free Type II clathrate framework Si136 reveal a region of negative thermal expansion behavior as predicted theoretically and analogous to that observed for diamond-structured Si. High pressure studies of Si136 lead to metastable production of the β-Sn structured Si-II phase as well as perhaps other metastable crystalline materials. High pressure investigations of Type I clathrates show evidence for a new class of apparently isostructural densification transformations followed by amorphization in certain cases.

Vibrational and structural investigation of SOUL protein single crystals by using micro-Raman spectroscopy

NASA Astrophysics Data System (ADS)

Rossi, Barbara; Giarola, Marco; Mariotto, Gino; Ambrosi, Emmanuele; Monaco, Hugo L.

2010-05-01

Protein SOUL is a new member of the recently discovered putative heme-binding protein family called SOUL/HEBP and, to date, no structural information exists for this protein. Here, micro-Raman spectroscopy is used to study the vibrational properties of single crystals obtained from recombinant protein SOUL by means of two different optimization routes. This spectroscopic approach offers the valuable advantage of the in-situ collection of experimental data from protein crystals, placed onto a hanging-drop plate, under the same conditions used to grow the crystals. By focusing on the regions of amides I and III bands, some secondary structure characteristic features have been recognized. Moreover, some side-chain marker bands were observed in the Raman spectra of SOUL crystals and the unambiguous assignment of these peaks inferred by comparing the experimental Raman spectra of pure amino acids and their Raman intensities computed using quantum chemical calculations. Our comparative analysis allows to get a deeper understanding of the side-chain environments and of the interactions involving these specific amino acids in the two different SOUL crystals.

Community-based health and schools of nursing: supporting health promotion and research.

PubMed

Shannon, Crystal

2014-01-01

This article examines the role of community-based schools of nursing in the promotion of public health and research in poverty-stricken areas. This was a three-phase study (questionnaire and key-informants' interviews) that surveyed representatives of prelicensure associate and baccalaureate nursing schools (n=17), nursing-school key informants (n=6) and community leaders (n=10). A 13-question web-based survey and semi-structured interview of key informants elicited data on demographics, nursing program design, exposure of faculty and students to various research and health promotion methods, and beliefs about student involvement. Nursing schools participated minimally in community-based health promotion (CBHP) and community-based participatory research saw reduced need for student involvement in such activities, cited multiple barriers to active community collaboration, and reported restricted community partnerships. CBHP was recognized to be a valuable element of health care and student education, but is obstructed by many barriers. This study suggests that nursing schools are not taking full advantage of relationships with community leaders. Recommendations for action are given. © 2013 Wiley Periodicals, Inc.

An evaluation of the suitability of ERTS data for the purposes of petroleum exploration. [Anadarko Basin of Texas and Oklahoma

NASA Technical Reports Server (NTRS)

Collins, R. J.; Mccown, F. P.; Stonis, L. P.; Petzel, G.; Everett, J. R.

1974-01-01

This experiment was designed to determine the types and amounts of information valuable to petroleum exploration extractable from ERTS data and the cost of obtaining the information using traditional or conventional means. It was desired that an evaluation of this new petroleum exploration tool be made in a geologically well known area in order to assess its usefulness in an unknown area. The Anadarko Basin lies in western Oklahoma and the panhandle of Texas. It was chosen as a test site because there is a great deal of published information available on the surface and subsurface geology of the area, and there are many known structures that act as traps for hydrocarbons. This basin is similar to several other large epicontinental sedimentary basins. It was found that ERTS imagery is an excellent tool for reconnaissance exploration of large sedimentary basins or new exploration provinces. For the first time, small and medium size oil companies can rapidly and effectively analyze exploration provinces as a whole.

Data Processing and Text Mining Technologies on Electronic Medical Records: A Review

PubMed Central

Sun, Wencheng; Li, Yangyang; Liu, Fang; Fang, Shengqun; Wang, Guoyan

2018-01-01

Currently, medical institutes generally use EMR to record patient's condition, including diagnostic information, procedures performed, and treatment results. EMR has been recognized as a valuable resource for large-scale analysis. However, EMR has the characteristics of diversity, incompleteness, redundancy, and privacy, which make it difficult to carry out data mining and analysis directly. Therefore, it is necessary to preprocess the source data in order to improve data quality and improve the data mining results. Different types of data require different processing technologies. Most structured data commonly needs classic preprocessing technologies, including data cleansing, data integration, data transformation, and data reduction. For semistructured or unstructured data, such as medical text, containing more health information, it requires more complex and challenging processing methods. The task of information extraction for medical texts mainly includes NER (named-entity recognition) and RE (relation extraction). This paper focuses on the process of EMR processing and emphatically analyzes the key techniques. In addition, we make an in-depth study on the applications developed based on text mining together with the open challenges and research issues for future work. PMID:29849998

Preventing Terrorism Using Information Sharing Networks

DTIC Science & Technology

2006-09-01

in fusing information and providing valuable intelligence that thwarted a terrorist attack at Disneyland . A videotape was received that contained a...creditable threat of a Sarin gas attack at Disneyland . The LA TEW conducted the initial analysis of the tape and the initial investigation that

Can Computers Create?

ERIC Educational Resources Information Center

Hausman, Carl R.

1985-01-01

To be creative, an act must have as its outcome something new in the way it is intelligible and valuable. Computers have restricted contexts of information and have no ability to weigh bits of information. Computer optimists presuppose either determinism or indeterminism, either of which abandons creativity. (MT)

Structure, function, and engineering of enzymes in isoflavonoid biosynthesis.

PubMed

Wang, Xiaoqiang

2011-03-01

Isoflavonoids are a large group of plant natural products and play important roles in plant defense. They also possess valuable health-promoting activities with significant health benefits for animals and humans. The isoflavonoids are identified primarily in leguminous plants and are synthesized through the central phenylpropanoid pathway and the specific isoflavonoid branch pathways in legumes. Structural studies of some key enzymes in the central phenylpropanoid pathway shed light on the early stages of the (iso)flavonoid biosynthetic process. Significant impact has also been made on structural studies of enzymes in the isoflavonoid branch pathways. Structures of isoflavonoid-specific NADPH-dependent reductases revealed how the (iso)flavonoid backbones are modified by reduction reactions and how enzymes specifically recognize isoflavonoids and catalyze stereo-specific reductions. Structural studies of isoflavonoid methyltransferases and glycosyltransferases revealed how isoflavonoids are further decorated with methyl group and sugars in different methylation and glycosylation patterns that determine their bioactivities and functions. In combination with mutagenesis and biochemical studies, the detailed structural information of these enzymes provides a basis for understanding the complex biosynthetic process, enzyme catalytic mechanisms, and substrate specificities. Structure-based homology modeling facilitates the functional characterization of these large groups of biosynthetic enzymes and their homologs. Structure-based enzyme engineering is becoming a new strategy for synthesis of bioactive isoflavonoids and also facilitates plant metabolic engineering towards improvement of quality and production of crop plants.

Strength matters: Tie strength as a causal driver of networks' information benefits.

PubMed

Kim, Minjae; Fernandez, Roberto M

2017-07-01

Studies of social networks have often taken the existence of a social tie as a proxy for the transmission of information. However, other studies of social networks in the labor market propose that the likelihood of information transmission might depend on strength of the tie; and that tie strength is a potentially important source of the tie's value. After all, even if job seekers have social ties to those who have valuable job information, the seekers will gain little information benefit when the ties do not actually transmit the information. This paper clarifies the conditions under which social ties might provide information benefits. We use a survey vignette experiment and ask MBA students about their likelihood of relaying job information via strong ties (to friends) or weak ties (to acquaintances), holding constant the structural locations spanned by the tie and job seekers' fit with the job. The results support the claim that strength of tie has a causal effect on the chances of information transmission: potential referrers are more likely to relay job information to their friends than to acquaintances. The larger implication of these findings is that whatever benefits there might be to using weak ties to reach distant non-redundant information during job search, these benefits need to be considered against the likely fact that people connected via weak ties are less likely to actually share information about job opportunities than are people to whom the job seeker is strongly tied. Copyright © 2016 Elsevier Inc. All rights reserved.

Enhanced Optical Head Tracking for Cranial Radiation Therapy: Supporting Surface Registration by Cutaneous Structures

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

Wissel, Tobias, E-mail: wissel@rob.uni-luebeck.de; Graduate School for Computing in Medicine and Life Science, University of Lübeck, Lübeck; Stüber, Patrick

2016-06-01

Purpose: To support surface registration in cranial radiation therapy by structural information. The risk for spatial ambiguities is minimized by using tissue thickness variations predicted from backscattered near-infrared (NIR) light from the forehead. Methods and Materials: In a pilot study we recorded NIR surface scans by laser triangulation from 30 volunteers of different skin type. A ground truth for the soft-tissue thickness was segmented from MR scans. After initially matching the NIR scans to the MR reference, Gaussian processes were trained to predict tissue thicknesses from NIR backscatter. Moreover, motion starting from this initial registration was simulated by 5000 randommore » transformations of the NIR scan away from the MR reference. Re-registration to the MR scan was compared with and without tissue thickness support. Results: By adding prior knowledge to the backscatter features, such as incident angle and neighborhood information in the scanning grid, we showed that tissue thickness can be predicted with mean errors of <0.2 mm, irrespective of the skin type. With this additional information, the average registration error improved from 3.4 mm to 0.48 mm by a factor of 7. Misalignments of more than 1 mm were almost thoroughly (98.9%) pushed below 1 mm. Conclusions: For almost all cases tissue-enhanced matching achieved better results than purely spatial registration. Ambiguities can be minimized if the cutaneous structures do not agree. This valuable support for surface registration increases tracking robustness and avoids misalignment of tumor targets far from the registration site.« less

Investigation of the structure and lithology of bedrock concealed by basin fill, using ground-based magnetic-field-profile data acquired in the San Rafael Basin, southeastern Arizona

USGS Publications Warehouse

Bultman, Mark W.

2013-01-01

Data on the Earth’s total-intensity magnetic field acquired near ground level and at measurement intervals as small as 1 m include information on the spatial distribution of nearsurface magnetic dipoles that in many cases are unique to a specific lithology. Such spatial information is expressed in the texture (physical appearance or characteristics) of the data at scales of hundreds of meters to kilometers. These magnetic textures are characterized by several descriptive statistics, their power spectrum, and their multifractal spectrum. On the basis of a graphical comparison and textural characterization, ground-based magnetic-field profile data can be used to estimate bedrock lithology concealed by as much as 100 m of basin fill in some cases, information that is especially important in assessing and exploring for concealed mineral deposits. I demonstrate that multifractal spectra of ground-based magnetic-field-profile data can be used to differentiate exposed lithologies and that the shape and position of the multifractal spectrum of the ground-based magnetic-field-profile of concealed lithologies can be matched to the upward-continued multifractal spectrum of an exposed lithology to help distinguish the concealed lithology. In addition, ground-based magnetic-field-profile data also detect minute differences in the magnetic susceptibility of rocks over small horizontal and vertical distances and so can be used for precise modeling of bedrock geometry and structure, even when that bedrock is concealed by 100 m or more of nonmagnetic basin fill. Such data contain valuable geologic information on the bedrock concealed by basin fill that may not be so visible in aeromagnetic data, including areas of hydrothermal alteration, faults, and other bedrock structures. Interpretation of these data in the San Rafael Basin, southeastern Arizona, has yielded results for estimating concealed lithologies, concealed structural geology, and a concealed potential mineral-resource target.

RNA-Seq analysis of yak ovary: improving yak gene structure information and mining reproduction-related genes.

PubMed

Lan, DaoLiang; Xiong, XianRong; Wei, YanLi; Xu, Tong; Zhong, JinCheng; Zhi, XiangDong; Wang, Yong; Li, Jian

2014-09-01

RNA-Seq, a high-throughput (HT) sequencing technique, has been used effectively in large-scale transcriptomic studies, and is particularly useful for improving gene structure information and mining of new genes. In this study, RNA-Seq HT technology was employed to analyze the transcriptome of yak ovary. After Illumina-Solexa deep sequencing, 26826516 clean reads with a total of 4828772880 bp were obtained from the ovary library. Alignment analysis showed that 16992 yak genes mapped to the yak genome and 3734 of these genes were involved in alternative splicing. Gene structure refinement analysis showed that 7340 genes that were annotated in the yak genome could be extended at the 5' or 3' ends based on the alignments been the transcripts and the genome sequence. Novel transcript prediction analysis identified 6321 new transcripts with lengths ranging from 180 to 14884 bp, and 2267 of them were predicted to code proteins. BLAST analysis of the new transcripts showed that 1200?4933 mapped to the non-redundant (nr), nucleotide (nt) and/or SwissProt sequence databases. Comparative statistical analysis of the new mapped transcripts showed that the majority of them were similar to genes in Bos taurus (41.4%), Bos grunniens mutus (33.0%), Ovis aries (6.3%), Homo sapiens (2.8%), Mus musculus (1.6%) and other species. Functional analysis showed that these expressed genes were involved in various Gene Ontology (GO) categories and Kyoto Encyclopedia of Genes and Genomes pathways. GO analysis of the new transcripts found that the largest proportion of them was associated with reproduction. The results of this study will provide a basis for describing the normal transcriptome map of yak ovary and for future studies on yak breeding performance. Moreover, the results confirmed that RNA-Seq HT technology is highly advantageous in improving gene structure information and mining of new genes, as well as in providing valuable data to expand the yak genome information.

Hierarchical design of a polymeric nanovehicle for efficient tumor regression and imaging

NASA Astrophysics Data System (ADS)

An, Jinxia; Guo, Qianqian; Zhang, Peng; Sinclair, Andrew; Zhao, Yu; Zhang, Xinge; Wu, Kan; Sun, Fang; Hung, Hsiang-Chieh; Li, Chaoxing; Jiang, Shaoyi

2016-04-01

Effective delivery of therapeutics to disease sites significantly contributes to drug efficacy, toxicity and clearance. Here we designed a hierarchical polymeric nanoparticle structure for anti-cancer chemotherapy delivery by utilizing state-of-the-art polymer chemistry and co-assembly techniques. This novel structural design combines the most desired merits for drug delivery in a single particle, including a long in vivo circulation time, inhibited non-specific cell uptake, enhanced tumor cell internalization, pH-controlled drug release and simultaneous imaging. This co-assembled nanoparticle showed exceptional stability in complex biological media. Benefiting from the synergistic effects of zwitterionic and multivalent galactose polymers, drug-loaded nanoparticles were selectively internalized by cancer cells rather than normal tissue cells. In addition, the pH-responsive core retained their cargo within their polymeric coating through hydrophobic interaction and released it under slightly acidic conditions. In vivo pharmacokinetic studies in mice showed minimal uptake of nanoparticles by the mononuclear phagocyte system and excellent blood circulation half-lives of 14.4 h. As a result, tumor growth was completely inhibited and no damage was observed for normal organ tissues. This newly developed drug nanovehicle has great potential in cancer therapy, and the hierarchical design principle should provide valuable information for the development of the next generation of drug delivery systems.Effective delivery of therapeutics to disease sites significantly contributes to drug efficacy, toxicity and clearance. Here we designed a hierarchical polymeric nanoparticle structure for anti-cancer chemotherapy delivery by utilizing state-of-the-art polymer chemistry and co-assembly techniques. This novel structural design combines the most desired merits for drug delivery in a single particle, including a long in vivo circulation time, inhibited non-specific cell uptake, enhanced tumor cell internalization, pH-controlled drug release and simultaneous imaging. This co-assembled nanoparticle showed exceptional stability in complex biological media. Benefiting from the synergistic effects of zwitterionic and multivalent galactose polymers, drug-loaded nanoparticles were selectively internalized by cancer cells rather than normal tissue cells. In addition, the pH-responsive core retained their cargo within their polymeric coating through hydrophobic interaction and released it under slightly acidic conditions. In vivo pharmacokinetic studies in mice showed minimal uptake of nanoparticles by the mononuclear phagocyte system and excellent blood circulation half-lives of 14.4 h. As a result, tumor growth was completely inhibited and no damage was observed for normal organ tissues. This newly developed drug nanovehicle has great potential in cancer therapy, and the hierarchical design principle should provide valuable information for the development of the next generation of drug delivery systems. Electronic supplementary information (ESI) available: Experimental details, 1H NMR spectra and GPC of polymers. See DOI: 10.1039/c6nr01595f

Atomic mechanism for the growth of wafer-scale single-crystal graphene: theoretical perspective and scanning tunneling microscopy investigations

NASA Astrophysics Data System (ADS)

Niu, Tianchao; Zhang, Jialin; Chen, Wei

2017-12-01

Chemical vapor deposition (CVD) is the most promising approach for producing low-cost, high-quality, and large area graphene. Revealing the graphene growth mechanism at the atomic-scale is of great importance for realizing single crystal graphene (SCG) over wafer scale. Density functional theoretical (DFT) calculations are playing an increasingly important role in revealing the structure of the most stable carbon species, understanding the evolution processes, and disclosing the active sites. Scanning tunneling microscopy (STM) is a powerful surface characterization tool to illustrate the real space distribution and atomic structures of growth intermediates during the CVD process. Combining them together can provide valuable information to improve the atomically controlled growth of SCG. Starting from a basic concept of the substrate effect on realizing SCG, this review covers the progress made in theoretical investigations on various carbon species during graphene growth on different transition metal substrates, in the STM study of the structural intermediates on transition metal surfaces, and in synthesizing graphene nanoribbons with atomic-precise width and edge structure, ending with a perspective on the future development of 2D materials beyond graphene.

X-ray structure determination and deuteration of nattokinase.

PubMed

Yanagisawa, Yasuhide; Chatake, Toshiyuki; Naito, Sawa; Ohsugi, Tadanori; Yatagai, Chieko; Sumi, Hiroyuki; Kawaguchi, Akio; Chiba-Kamosida, Kaori; Ogawa, Megumi; Adachi, Tatsumi; Morimoto, Yukio

2013-11-01

Nattokinase (NK) is a strong fibrinolytic enzyme, which is produced in abundance by Bacillus subtilis natto. Although NK is a member of the subtilisin family, it displays different substrate specificity when compared with other subtilisins. The results of molecular simulations predict that hydrogen arrangements around Ser221 at the active site probably account for the substrate specificity of NK. Therefore, neutron crystallographic analysis should provide valuable information that reveals the enzymatic mechanism of NK. In this report, the X-ray structure of the non-hydrogen form of undeuterated NK was determined, and the preparation of deuterated NK was successfully achieved. The non-hydrogen NK structure was determined at 1.74 Å resolution. The three-dimensional structures of NK and subtilisin E from Bacillus subtilis DB104 are near identical. Deuteration of NK was carried out by cultivating Bacillus subtilis natto in deuterated medium. The D2O resistant strain of Bacillus subtilis natto was obtained by successive cultivation rounds, in which the concentration of D2O in the medium was gradually increased. NK was purified from the culture medium and its activity was confirmed by the fibrin plate method. The results lay the framework for neutron protein crystallography analysis.

X-ray structure determination and deuteration of nattokinase

PubMed Central

Yanagisawa, Yasuhide; Chatake, Toshiyuki; Naito, Sawa; Ohsugi, Tadanori; Yatagai, Chieko; Sumi, Hiroyuki; Kawaguchi, Akio; Chiba-Kamosida, Kaori; Ogawa, Megumi; Adachi, Tatsumi; Morimoto, Yukio

2013-01-01

Nattokinase (NK) is a strong fibrinolytic enzyme, which is produced in abundance by Bacillus subtilis natto. Although NK is a member of the subtilisin family, it displays different substrate specificity when compared with other subtilisins. The results of molecular simulations predict that hydrogen arrangements around Ser221 at the active site probably account for the substrate specificity of NK. Therefore, neutron crystallographic analysis should provide valuable information that reveals the enzymatic mechanism of NK. In this report, the X-ray structure of the non-hydrogen form of undeuterated NK was determined, and the preparation of deuterated NK was successfully achieved. The non-hydrogen NK structure was determined at 1.74 Å resolution. The three-dimensional structures of NK and subtilisin E from Bacillus subtilis DB104 are near identical. Deuteration of NK was carried out by cultivating Bacillus subtilis natto in deuterated medium. The D2O resistant strain of Bacillus subtilis natto was obtained by successive cultivation rounds, in which the concentration of D2O in the medium was gradually increased. NK was purified from the culture medium and its activity was confirmed by the fibrin plate method. The results lay the framework for neutron protein crystallography analysis. PMID:24121331

Al-Coated Conductive Fiber Filters for High-Efficiency Electrostatic Filtration: Effects of Electrical and Fiber Structural Properties.

PubMed

Choi, Dong Yun; An, Eun Jeong; Jung, Soo-Ho; Song, Dong Keun; Oh, Yong Suk; Lee, Hyung Woo; Lee, Hye Moon

2018-04-10

Through the direct decomposition of an Al precursor ink AlH 3 {O(C 4 H 9 ) 2 }, we fabricated an Al-coated conductive fiber filter for the efficient electrostatic removal of airborne particles (>99%) with a low pressure drop (~several Pascals). The effects of the electrical and structural properties of the filters were investigated in terms of collection efficiency, pressure drop, and particle deposition behavior. The collection efficiency did not show a significant correlation with the extent of electrical conductivity, as the filter is electrostatically charged by the metallic Al layers forming electrical networks throughout the fibers. Most of the charged particles were collected via surface filtration by Coulombic interactions; consequently, the filter thickness had little effect on the collection efficiency. Based on simulations of various fiber structures, we found that surface filtration can transition to depth filtration depending on the extent of interfiber distance. Therefore, the effects of structural characteristics on collection efficiency varied depending on the degree of the fiber packing density. This study will offer valuable information pertaining to the development of a conductive metal/polymer composite air filter for an energy-efficient and high-performance electrostatic filtration system.

W-band spaceborne radar observations of atmospheric river events

NASA Astrophysics Data System (ADS)

Matrosov, S. Y.

2010-12-01

While the main objective of the world first W-band radar aboard the CloudSat satellite is to provide vertically resolved information on clouds, it proved to be a valuable tool for observing precipitation. The CloudSat radar is generally able to resolve precipitating cloud systems in their vertical entirety. Although measurements from the liquid hydrometer layer containing rainfall are strongly attenuated, special retrieval approaches can be used to estimate rainfall parameters. These approaches are based on vertical gradients of observed radar reflectivity factor rather than on absolute estimates of reflectivity. Concurrent independent estimations of ice cloud parameters in the same vertical column allow characterization of precipitating systems and provide information on coupling between clouds and rainfall they produce. The potential of CloudSat for observations atmospheric river events affecting the West Coast of North America is evaluated. It is shown that spaceborne radar measurements can provide high resolution information on the height of the freezing level thus separating areas of rainfall and snowfall. CloudSat precipitation rate estimates complement information from the surface-based radars. Observations of atmospheric rivers at different locations above the ocean and during landfall help to understand evolutions of atmospheric rivers and their structures.

Systemic Risk Analysis on Reconstructed Economic and Financial Networks

PubMed Central

Cimini, Giulio; Squartini, Tiziano; Garlaschelli, Diego; Gabrielli, Andrea

2015-01-01

We address a fundamental problem that is systematically encountered when modeling real-world complex systems of societal relevance: the limitedness of the information available. In the case of economic and financial networks, privacy issues severely limit the information that can be accessed and, as a consequence, the possibility of correctly estimating the resilience of these systems to events such as financial shocks, crises and cascade failures. Here we present an innovative method to reconstruct the structure of such partially-accessible systems, based on the knowledge of intrinsic node-specific properties and of the number of connections of only a limited subset of nodes. This information is used to calibrate an inference procedure based on fundamental concepts derived from statistical physics, which allows to generate ensembles of directed weighted networks intended to represent the real system—so that the real network properties can be estimated as their average values within the ensemble. We test the method both on synthetic and empirical networks, focusing on the properties that are commonly used to measure systemic risk. Indeed, the method shows a remarkable robustness with respect to the limitedness of the information available, thus representing a valuable tool for gaining insights on privacy-protected economic and financial systems. PMID:26507849

Systemic Risk Analysis on Reconstructed Economic and Financial Networks

NASA Astrophysics Data System (ADS)

Cimini, Giulio; Squartini, Tiziano; Garlaschelli, Diego; Gabrielli, Andrea

2015-10-01

We address a fundamental problem that is systematically encountered when modeling real-world complex systems of societal relevance: the limitedness of the information available. In the case of economic and financial networks, privacy issues severely limit the information that can be accessed and, as a consequence, the possibility of correctly estimating the resilience of these systems to events such as financial shocks, crises and cascade failures. Here we present an innovative method to reconstruct the structure of such partially-accessible systems, based on the knowledge of intrinsic node-specific properties and of the number of connections of only a limited subset of nodes. This information is used to calibrate an inference procedure based on fundamental concepts derived from statistical physics, which allows to generate ensembles of directed weighted networks intended to represent the real system—so that the real network properties can be estimated as their average values within the ensemble. We test the method both on synthetic and empirical networks, focusing on the properties that are commonly used to measure systemic risk. Indeed, the method shows a remarkable robustness with respect to the limitedness of the information available, thus representing a valuable tool for gaining insights on privacy-protected economic and financial systems.

Comparison of topological clustering within protein networks using edge metrics that evaluate full sequence, full structure, and active site microenvironment similarity.

PubMed

Leuthaeuser, Janelle B; Knutson, Stacy T; Kumar, Kiran; Babbitt, Patricia C; Fetrow, Jacquelyn S

2015-09-01

The development of accurate protein function annotation methods has emerged as a major unsolved biological problem. Protein similarity networks, one approach to function annotation via annotation transfer, group proteins into similarity-based clusters. An underlying assumption is that the edge metric used to identify such clusters correlates with functional information. In this contribution, this assumption is evaluated by observing topologies in similarity networks using three different edge metrics: sequence (BLAST), structure (TM-Align), and active site similarity (active site profiling, implemented in DASP). Network topologies for four well-studied protein superfamilies (enolase, peroxiredoxin (Prx), glutathione transferase (GST), and crotonase) were compared with curated functional hierarchies and structure. As expected, network topology differs, depending on edge metric; comparison of topologies provides valuable information on structure/function relationships. Subnetworks based on active site similarity correlate with known functional hierarchies at a single edge threshold more often than sequence- or structure-based networks. Sequence- and structure-based networks are useful for identifying sequence and domain similarities and differences; therefore, it is important to consider the clustering goal before deciding appropriate edge metric. Further, conserved active site residues identified in enolase and GST active site subnetworks correspond with published functionally important residues. Extension of this analysis yields predictions of functionally determinant residues for GST subgroups. These results support the hypothesis that active site similarity-based networks reveal clusters that share functional details and lay the foundation for capturing functionally relevant hierarchies using an approach that is both automatable and can deliver greater precision in function annotation than current similarity-based methods. © 2015 The Authors Protein Science published by Wiley Periodicals, Inc. on behalf of The Protein Society.

Comparison of topological clustering within protein networks using edge metrics that evaluate full sequence, full structure, and active site microenvironment similarity

PubMed Central

Leuthaeuser, Janelle B; Knutson, Stacy T; Kumar, Kiran; Babbitt, Patricia C; Fetrow, Jacquelyn S

2015-01-01

The development of accurate protein function annotation methods has emerged as a major unsolved biological problem. Protein similarity networks, one approach to function annotation via annotation transfer, group proteins into similarity-based clusters. An underlying assumption is that the edge metric used to identify such clusters correlates with functional information. In this contribution, this assumption is evaluated by observing topologies in similarity networks using three different edge metrics: sequence (BLAST), structure (TM-Align), and active site similarity (active site profiling, implemented in DASP). Network topologies for four well-studied protein superfamilies (enolase, peroxiredoxin (Prx), glutathione transferase (GST), and crotonase) were compared with curated functional hierarchies and structure. As expected, network topology differs, depending on edge metric; comparison of topologies provides valuable information on structure/function relationships. Subnetworks based on active site similarity correlate with known functional hierarchies at a single edge threshold more often than sequence- or structure-based networks. Sequence- and structure-based networks are useful for identifying sequence and domain similarities and differences; therefore, it is important to consider the clustering goal before deciding appropriate edge metric. Further, conserved active site residues identified in enolase and GST active site subnetworks correspond with published functionally important residues. Extension of this analysis yields predictions of functionally determinant residues for GST subgroups. These results support the hypothesis that active site similarity-based networks reveal clusters that share functional details and lay the foundation for capturing functionally relevant hierarchies using an approach that is both automatable and can deliver greater precision in function annotation than current similarity-based methods. PMID:26073648

Large-scale prediction of adverse drug reactions using chemical, biological, and phenotypic properties of drugs.

PubMed

Liu, Mei; Wu, Yonghui; Chen, Yukun; Sun, Jingchun; Zhao, Zhongming; Chen, Xue-wen; Matheny, Michael Edwin; Xu, Hua

2012-06-01

Adverse drug reaction (ADR) is one of the major causes of failure in drug development. Severe ADRs that go undetected until the post-marketing phase of a drug often lead to patient morbidity. Accurate prediction of potential ADRs is required in the entire life cycle of a drug, including early stages of drug design, different phases of clinical trials, and post-marketing surveillance. Many studies have utilized either chemical structures or molecular pathways of the drugs to predict ADRs. Here, the authors propose a machine-learning-based approach for ADR prediction by integrating the phenotypic characteristics of a drug, including indications and other known ADRs, with the drug's chemical structures and biological properties, including protein targets and pathway information. A large-scale study was conducted to predict 1385 known ADRs of 832 approved drugs, and five machine-learning algorithms for this task were compared. This evaluation, based on a fivefold cross-validation, showed that the support vector machine algorithm outperformed the others. Of the three types of information, phenotypic data were the most informative for ADR prediction. When biological and phenotypic features were added to the baseline chemical information, the ADR prediction model achieved significant improvements in area under the curve (from 0.9054 to 0.9524), precision (from 43.37% to 66.17%), and recall (from 49.25% to 63.06%). Most importantly, the proposed model successfully predicted the ADRs associated with withdrawal of rofecoxib and cerivastatin. The results suggest that phenotypic information on drugs is valuable for ADR prediction. Moreover, they demonstrate that different models that combine chemical, biological, or phenotypic information can be built from approved drugs, and they have the potential to detect clinically important ADRs in both preclinical and post-marketing phases.

Needs assessment for simulation training in neuroendoscopy: a Canadian national survey.

PubMed

Haji, Faizal A; Dubrowski, Adam; Drake, James; de Ribaupierre, Sandrine

2013-02-01

In recent years, dramatic changes in surgical education have increased interest in simulation-based training for complex surgical skills. This is particularly true for endoscopic third ventriculostomy (ETV), given the potential for serious intraoperative errors arising from surgical inexperience. However, prior to simulator development, a thorough assessment of training needs is essential to ensure development of educationally relevant platforms. The purpose of this study was to conduct a national needs assessment addressing specific goals of instruction, to guide development of simulation platforms, training curricula, and assessment metrics for ETV. Canadian neurosurgeons performing ETV were invited to participate in a structured online questionnaire regarding the procedural steps for ETV, the frequency and significance of intraoperative errors committed while learning the technique, and simulation training modules of greatest potential educational benefit. Descriptive data analysis was completed for both quantitative and qualitative responses. Thirty-two (55.2%) of 58 surgeons completed the survey. All believed that virtual reality simulation training for ETV would be a valuable addition to clinical training. Selection of ventriculostomy site, navigation within the ventricles, and performance of the ventriculostomy ranked as the most important steps to simulate. Technically inadequate ventriculostomy and inappropriate fenestration site selection were ranked as the most frequent/significant errors. A standard ETV module was thought to be most beneficial for resident training. To inform the development of a simulation-based training program for ETV, the authors have conducted a national needs assessment. The results provide valuable insight to inform key design elements necessary to construct an educationally relevant device and educational program.

An SDS-PAGE Examination of Protein Quaternary Structure and Disulfide Bonding for a Biochemistry Laboratory

ERIC Educational Resources Information Center

Powers, Jennifer L.; Andrews, Carla S.; St. Antoine, Caroline C.; Jain, Swapan S.; Bevilacqua, Vicky L. H.

2005-01-01

Electrophoresis is a valuable tool for biochemists, yet this technique is often not included in biochemistry laboratory curricula owing to time constraints or lack of equipment. Protein structure is also a topic of interest in many disciplines, yet most undergraduate lab experiments focus only on primary structure. In this experiment, students use…

Using Landsat-derived disturbance history (1972-2010) to predict current forest structure

Treesearch

Dirk Pflugmacher; Warren B. Cohen; Robert E. Kennedy

2012-01-01

Lidar is currently the most accurate method for remote estimation of forest structure, but it has limited spatial and temporal coverage. Conversely, Landsat data are more widely available, but exhibit a weaker relationship with structure under medium to high leaf area conditions. One potentially valuable means of enhancing the relationship between Landsat reflectance...

Using Scaled Visual Texture for Autonomous Rock Clustering

NASA Technical Reports Server (NTRS)

Anderson, R. C.; Castano, R.; Stough, T.; Gor, V.; Mjolsness, E.

2001-01-01

To maximize the return on future planetary missions, it will be critical that rovers have the capability to analyze information onboard and select and return data that is most likely to yield valuable scientific discoveries. Additional information is contained in the original extended abstract.

Competitive Intelligence on the Internet-Going for the Gold.

ERIC Educational Resources Information Center

Kassler, Helene

2000-01-01

Discussion of competitive intelligence (CI) focuses on recent Web sties and several search techniques that provide valuable CI information. Highlights include links that display business relationships; information from vendors; general business sites; search engine strategies; local business newspapers; job postings; patent and trademark…

A Thermal-based Two-Source Energy Balance Model for Estimating Evapotranspiration over Complex Canopies

USDA-ARS?s Scientific Manuscript database

Land surface temperature (LST) provides valuable information for quantifying root-zone water availability, evapotranspiration (ET) and crop condition as well as providing useful information for constraining prognostic land surface models. This presentation describes a robust but relatively simple LS...

Assessing Website Quality in Context: Retrieving Information about Genetically Modified Food on the Web

ERIC Educational Resources Information Center

McInerney, Claire R.; Bird, Nora J.

2005-01-01

Introduction: Knowing the credibility of information about genetically modified food on the Internet is critical to the everyday life information seeking of consumers as they form opinions about this nascent agricultural technology. The Website Quality Evaluation Tool (WQET) is a valuable instrument that can be used to determine the credibility of…

The Use of Information from Wrong Responses in Measuring Students' Achievement.

ERIC Educational Resources Information Center

Birenbaum, Menucha; Tatsuoka, Kikumi K.

Much valuable information can be gained by analyzing the students' wrong responses. When a student answers a free response item she/he gives the response which she/he considers to be the correct one. Therefore, diagnosing the algorithm that led the student to his/her answer provides an important source of information for assessing his/her…

Propagation of Valuable North Sumatera Benzoin Trees (Styrax Sp) Using Macrocutting Technique

NASA Astrophysics Data System (ADS)

Susilowati, A.; Hartini, K. S.; Rachmat, H. H.; Alvaroby, M.

2017-03-01

Kemenyan known as Sumatran benzoin is North Sumatera local species that produce high valuable rosin and prospective export comodities. However, sustainability of Sumatran benzoin production has many constraints such as instability of resin production, lack information of propagation technique and traditional management system. Until now, comprehensive information for Sumatran benzoin propagation system still not determined yet. The objectives of this research were (1) to get information about propagation technique of Sumatran benzoin and its suitable growing medium and 2) to get information on adventitious root formation in Sumatran benzoin cuttings. Cutting materials (Toba benzoin and Durame benzoin) were originated from 1 year old seedling propagated by seed. Media used were combination of sand : rice husk (1:0 v/v; 1/1 v/v). Results showed that interaction between media and benzoin species significantly affected primer and secondary root lenght. While planting medium significantly improved secondary root length and number. Benzoin species significantly affected primary and secondary root lenght, and secondary root number.

U.S. Air Force School of Aerospace Medicine Laboratory Sampling and Analysis Guide

DTIC Science & Technology

2016-11-15

valuable information during the environmental health risk assessment.  EPA Integrated Risk Information System (IRIS). IRIS is a human health assessment...information for more than 550 chemical substances containing information on human health effects that may result from exposure to various substances in the...Crystalyn E. Brown November 2016 Air Force Research Laboratory 711th Human Performance Wing School of Aerospace Medicine

The Economics of Information: A Guide to Economic and Cost-Benefit Analysis for Information Professionals. Library and Information Science Text Series.

ERIC Educational Resources Information Center

Kingma, Bruce R.

This book provides readers with an introduction to economics and cost-benefit analysis and will be particularly valuable to individuals who are, or plan to be, managers of information services in academic, public, or special libraries. Part 1 provides a rational for economic studies in librarianship, specifically, gaining understanding of consumer…

Assessment of highway pavements using GPR

NASA Astrophysics Data System (ADS)

Plati, Christina; Loizos, Andreas

2015-04-01

Highway infrastructure is a prerequisite for a functioning economy and social life. Highways, often prone to congestion and disruption, are one of the aspects of a modern transport network that require maximum efficiency if an integrated transport network, and sustainable mobility, is to be achieved. Assessing the condition of highway structures, to plan subsequent maintenance, is essential to allow the long-term functioning of a road network. Optimizing the methods used for such assessment will lead to better information being obtained about the road and underlying ground conditions. The condition of highway structures will be affected by a number of factors, including the properties of the highway pavement, the supporting sub-base and the subgrade (natural ground), and the ability to obtain good information about the entire road structure, from pavement to subgrade, allows appropriate maintenance programs to be planned. The maintenance of highway pavements causes considerable cost and in many cases obstruction to traffic flow. In this situation, methods that provide information on the present condition of pavement structure non-destructively and economically are of great interest. It has been shown that Ground-Penetrating-Radar (GPR), which is a Non Destructive Technique (NDT), can deliver information that is useful for the planning of pavement maintenance activities. More specifically GPR is used by pavement engineers in order to determine physical properties and characteristics of the pavement structure, information that is valuable for the assessment of pavement condition. This work gives an overview on the practical application of GPR using examples from highway asphalt pavements monitoring. The presented individual applications of GPR pavement diagnostics concern structure homogeneity, thickness of pavement layers, dielectric properties of asphalt materials etc. It is worthwhile mentioning that a number of applications are standard procedures, either separately or in combination with other NDT methods, but even for them there is still a room for improvement and there is still need to set stricter regulations Comparisons between radar results and ground truth data produce evidence in support of the statement that the accuracy and reliability of radar results is sufficient for facing many issues related to the evaluation of asphalt pavements. Thus, benefits and limits of this method are shown and recommendations for GPR inspections are presented. Acknowledgments: This work benefited from networking activities carried out within the EU funded COST Action TU1208 "Civil Engineering Applications of Ground Penetrating Radar."

Deciphering the shape and deformation of secondary structures through local conformation analysis

PubMed Central

2011-01-01

Background Protein deformation has been extensively analysed through global methods based on RMSD, torsion angles and Principal Components Analysis calculations. Here we use a local approach, able to distinguish among the different backbone conformations within loops, α-helices and β-strands, to address the question of secondary structures' shape variation within proteins and deformation at interface upon complexation. Results Using a structural alphabet, we translated the 3 D structures of large sets of protein-protein complexes into sequences of structural letters. The shape of the secondary structures can be assessed by the structural letters that modeled them in the structural sequences. The distribution analysis of the structural letters in the three protein compartments (surface, core and interface) reveals that secondary structures tend to adopt preferential conformations that differ among the compartments. The local description of secondary structures highlights that curved conformations are preferred on the surface while straight ones are preferred in the core. Interfaces display a mixture of local conformations either preferred in core or surface. The analysis of the structural letters transition occurring between protein-bound and unbound conformations shows that the deformation of secondary structure is tightly linked to the compartment preference of the local conformations. Conclusion The conformation of secondary structures can be further analysed and detailed thanks to a structural alphabet which allows a better description of protein surface, core and interface in terms of secondary structures' shape and deformation. Induced-fit modification tendencies described here should be valuable information to identify and characterize regions under strong structural constraints for functional reasons. PMID:21284872

Deciphering the shape and deformation of secondary structures through local conformation analysis.

PubMed

Baussand, Julie; Camproux, Anne-Claude

2011-02-01

Protein deformation has been extensively analysed through global methods based on RMSD, torsion angles and Principal Components Analysis calculations. Here we use a local approach, able to distinguish among the different backbone conformations within loops, α-helices and β-strands, to address the question of secondary structures' shape variation within proteins and deformation at interface upon complexation. Using a structural alphabet, we translated the 3 D structures of large sets of protein-protein complexes into sequences of structural letters. The shape of the secondary structures can be assessed by the structural letters that modeled them in the structural sequences. The distribution analysis of the structural letters in the three protein compartments (surface, core and interface) reveals that secondary structures tend to adopt preferential conformations that differ among the compartments. The local description of secondary structures highlights that curved conformations are preferred on the surface while straight ones are preferred in the core. Interfaces display a mixture of local conformations either preferred in core or surface. The analysis of the structural letters transition occurring between protein-bound and unbound conformations shows that the deformation of secondary structure is tightly linked to the compartment preference of the local conformations. The conformation of secondary structures can be further analysed and detailed thanks to a structural alphabet which allows a better description of protein surface, core and interface in terms of secondary structures' shape and deformation. Induced-fit modification tendencies described here should be valuable information to identify and characterize regions under strong structural constraints for functional reasons.

Early Amyloidogenic Oligomerization Studied through Fluorescence Lifetime Correlation Spectroscopy

PubMed Central

Paredes, Jose M.; Casares, Salvador; Ruedas-Rama, Maria J.; Fernandez, Elena; Castello, Fabio; Varela, Lorena; Orte, Angel

2012-01-01

Amyloidogenic protein aggregation is a persistent biomedical problem. Despite active research in disease-related aggregation, the need for multidisciplinary approaches to the problem is evident. Recent advances in single-molecule fluorescence spectroscopy are valuable for examining heterogenic biomolecular systems. In this work, we have explored the initial stages of amyloidogenic aggregation by employing fluorescence lifetime correlation spectroscopy (FLCS), an advanced modification of conventional fluorescence correlation spectroscopy (FCS) that utilizes time-resolved information. FLCS provides size distributions and kinetics for the oligomer growth of the SH3 domain of α-spectrin, whose N47A mutant forms amyloid fibrils at pH 3.2 and 37 °C in the presence of salt. The combination of FCS with additional fluorescence lifetime information provides an exciting approach to focus on the initial aggregation stages, allowing a better understanding of the fibrillization process, by providing multidimensional information, valuable in combination with other conventional methodologies. PMID:22949804

Electro-triggering and electrochemical monitoring of dopamine exocytosis from a single cell by using ultrathin electrodes based on Au nanowires

NASA Astrophysics Data System (ADS)

Kang, Mijeong; Yoo, Seung Min; Gwak, Raekeun; Eom, Gayoung; Kim, Jihwan; Lee, Sang Yup; Kim, Bongsoo

2015-12-01

A sophisticated set of an Au nanowire (NW) stimulator-Au NW detector system is developed for electrical cell stimulation and electrochemical analysis of subsequent exocytosis with very high spatial resolution. Dopamine release from a rat pheochromocytoma cell is more stimulated by a more negative voltage pulse. This system could help to improve the therapeutic efficacy of electrotherapies by providing valuable information on their healing mechanism.A sophisticated set of an Au nanowire (NW) stimulator-Au NW detector system is developed for electrical cell stimulation and electrochemical analysis of subsequent exocytosis with very high spatial resolution. Dopamine release from a rat pheochromocytoma cell is more stimulated by a more negative voltage pulse. This system could help to improve the therapeutic efficacy of electrotherapies by providing valuable information on their healing mechanism. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr06021d

Drivers behind widespread informal payments in the Romanian public health care system: From tolerance to corruption to socio-economic and spatial patterns.

PubMed

Horodnic, Adrian V; Mazilu, Sorin; Oprea, Liviu

2018-03-15

In order to explain informal payments in public health care services in Romania, this paper evaluates the relationship between extra payments or valuable gifts (apart from official fees) and the level of tolerance to corruption, as well as the socio-economic and spatial patterns across those individuals offering informal payments. To evaluate this, a survey undertaken in 2013 is reported. Using logistic regression analysis, the findings are that patients with a high tolerance to corruption, high socio-economic risk (those divorced, separated, or with other form of marital status, and those not working), and located in rural or less affluent areas are more likely to offer (apart from official fees) extra payments or valuable gifts for health care services. The paper concludes by discussing the health policy implications. Copyright © 2018 John Wiley & Sons, Ltd.

The value of protein structure classification information-Surveying the scientific literature

DOE PAGES

Fox, Naomi K.; Brenner, Steven E.; Chandonia, John -Marc

2015-08-27

The Structural Classification of Proteins (SCOP) and Class, Architecture, Topology, Homology (CATH) databases have been valuable resources for protein structure classification for over 20 years. Development of SCOP (version 1) concluded in June 2009 with SCOP 1.75. The SCOPe (SCOP-extended) database offers continued development of the classic SCOP hierarchy, adding over 33,000 structures. We have attempted to assess the impact of these two decade old resources and guide future development. To this end, we surveyed recent articles to learn how structure classification data are used. Of 571 articles published in 2012-2013 that cite SCOP, 439 actually use data from themore » resource. We found that the type of use was fairly evenly distributed among four top categories: A) study protein structure or evolution (27% of articles), B) train and/or benchmark algorithms (28% of articles), C) augment non-SCOP datasets with SCOP classification (21% of articles), and D) examine the classification of one protein/a small set of proteins (22% of articles). Most articles described computational research, although 11% described purely experimental research, and a further 9% included both. We examined how CATH and SCOP were used in 158 articles that cited both databases: while some studies used only one dataset, the majority used data from both resources. Protein structure classification remains highly relevant for a diverse range of problems and settings.« less

The value of protein structure classification information-Surveying the scientific literature

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

Fox, Naomi K.; Brenner, Steven E.; Chandonia, John -Marc

The Structural Classification of Proteins (SCOP) and Class, Architecture, Topology, Homology (CATH) databases have been valuable resources for protein structure classification for over 20 years. Development of SCOP (version 1) concluded in June 2009 with SCOP 1.75. The SCOPe (SCOP-extended) database offers continued development of the classic SCOP hierarchy, adding over 33,000 structures. We have attempted to assess the impact of these two decade old resources and guide future development. To this end, we surveyed recent articles to learn how structure classification data are used. Of 571 articles published in 2012-2013 that cite SCOP, 439 actually use data from themore » resource. We found that the type of use was fairly evenly distributed among four top categories: A) study protein structure or evolution (27% of articles), B) train and/or benchmark algorithms (28% of articles), C) augment non-SCOP datasets with SCOP classification (21% of articles), and D) examine the classification of one protein/a small set of proteins (22% of articles). Most articles described computational research, although 11% described purely experimental research, and a further 9% included both. We examined how CATH and SCOP were used in 158 articles that cited both databases: while some studies used only one dataset, the majority used data from both resources. Protein structure classification remains highly relevant for a diverse range of problems and settings.« less

R-Matrix Analysis of Structures in Economic Indices: from Nuclear Reactions to High-Frequency Trading

NASA Astrophysics Data System (ADS)

Firk, Frank W. K.

2014-03-01

It is shown that the R-matrix theory of nuclear reactions is a viable mathematical theory for the description of the fine, intermediate and gross structure observed in the time-dependence of economic indices in general, and the daily Dow Jones Industrial Average in particular. A Lorentzian approximation to R-matrix theory is used to analyze the complex structures observed in the Dow Jones Industrial Average on a typical trading day. Resonant structures in excited nuclei are characterized by the values of their fundamental strength function, (average total width of the states)/(average spacing between adjacent states). Here, values of the ratios (average lifetime of individual states of a given component of the daily Dow Jones Industrial Average)/(average interval between the adjacent states) are determined. The ratios for the observed fine and intermediate structure of the index are found to be essentially constant throughout the trading day. These quantitative findings are characteristic of the highly statistical nature of many-body, strongly interacting systems, typified by daily trading. It is therefore proposed that the values of these ratios, determined in the first hour-or-so of trading, be used to provide valuable information concerning the likely performance of the fine and intermediate components of the index for the remainder of the trading day.

Multiscale pore structure and its effect on gas transport in organic-rich shale

NASA Astrophysics Data System (ADS)

Wu, Tianhao; Li, Xiang; Zhao, Junliang; Zhang, Dongxiao

2017-07-01

A systematic investigation of multiscale pore structure in organic-rich shale by means of the combination of various imaging techniques is presented, including the state-of-the-art Helium-Ion-Microscope (HIM). The study achieves insight into the major features at each scale and suggests the affordable techniques for specific objectives from the aspects of resolution, dimension, and cost. The pores, which appear to be isolated, are connected by smaller pores resolved by higher-resolution imaging. This observation provides valuable information, from the microscopic perspective of pore structure, for understanding how gas accumulates and transports from where it is generated. A comprehensive workflow is proposed based on the characteristics acquired from the multiscale pore structure analysis to simulate the gas transport process. The simulations are completed with three levels: the microscopic mechanisms should be taken into consideration at level I; the spatial distribution features of organic matter, inorganic matter, and macropores constitute the major issue at level II; and the microfracture orientation and topological structure are dominant factors at level III. The results of apparent permeability from simulations agree well with the values acquired from experiments. By means of the workflow, the impact of various gas transport mechanisms at different scales can be investigated more individually and precisely than conventional experiments.

A hybrid molecular dynamics study on the non-Newtonian rheological behaviors of shear thickening fluid.

PubMed

Chen, Kaihui; Wang, Yu; Xuan, Shouhu; Gong, Xinglong

2017-07-01

To investigate the microstructural evolution dependency on the apparent viscosity in shear-thickening fluids (STFs), a hybrid mesoscale model combined with stochastic rotation dynamics (SRD) and molecular dynamics (MD) is used. Muller-Plathe reverse perturbation method is adopted to analyze the viscosities of STFs in a two-dimensional model. The characteristic of microstructural evolution of the colloidal suspensions under different shear rate is studied. The effect of diameter of colloidal particles and the phase volume fraction on the shear thickening behavior is investigated. Under low shear rate, the two-atom structure is formed, because of the strong particle attractions in adjacent layers. At higher shear rate, the synergetic pair structure extends to layered structure along flow direction because of the increasing hydrodynamics action. As the shear rate rises continuously, the layered structure rotates and collides with other particles, then turned to be individual particles under extension or curve string structure under compression. Finally, at the highest shear rate, the strings curve more severely and get into two-dimensional cluster. The apparent viscosity of the system changes from shear-thinning behavior to the shear-thickening behavior. This work presents valuable information for further understanding the shear thickening mechanism. Copyright © 2017 Elsevier Inc. All rights reserved.

The Wearable Motherboard: a flexible information infrastructure or sensate liner for medical applications.

PubMed

Park, S; Gopalsamy, C; Rajamanickam, R; Jayaraman, S

1999-01-01

Research on the design and development of a Sensate Liner for Combat Casualty Care has led to the realization of the world's first Wearable Motherboard or an "intelligent" garment for the 21st Century. This Georgia Tech Wearable Motherboard (GTWM) provides an extremely versatile framework for the incorporation of sensing, monitoring and information processing devices. The principal advantage of GTWM is that it provides, for the first time, a very systematic way of monitoring the vital signs of humans in an unobtrusive manner. Appropriate sensors have been "plugged" into this motherboard using the developed Interconnection Technology and attached to any part of the individual being monitored, thereby creating a flexible wearable monitoring device. The flexible data bus integrated into the structure transmits the information to monitoring devices such as an EKG Machine, a temperature recorder, a voice recorder, etc. The bus also serves to transmit information to the sensors (and hence, the wearer) from external sources, thus making GTWM a valuable information infrastructure. GTWM is lightweight and can be worn easily by anyone--from infants to senior citizens. GTWM has enormous potential for applications in fields such as telemedicine, monitoring of patients in post-operative recovery, the prevention of SIDS (sudden infant death syndrome), and monitoring of astronauts, athletes, law enforcement personnel and combat soldiers.

GAP Final Technical Report 12-14-04

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

Andrew J. Bordner, PhD, Senior Research Scientist

2004-12-14

The Genomics Annotation Platform (GAP) was designed to develop new tools for high throughput functional annotation and characterization of protein sequences and structures resulting from genomics and structural proteomics, benchmarking and application of those tools. Furthermore, this platform integrated the genomic scale sequence and structural analysis and prediction tools with the advanced structure prediction and bioinformatics environment of ICM. The development of GAP was primarily oriented towards the annotation of new biomolecular structures using both structural and sequence data. Even though the amount of protein X-ray crystal data is growing exponentially, the volume of sequence data is growing even moremore » rapidly. This trend was exploited by leveraging the wealth of sequence data to provide functional annotation for protein structures. The additional information provided by GAP is expected to assist the majority of the commercial users of ICM, who are involved in drug discovery, in identifying promising drug targets as well in devising strategies for the rational design of therapeutics directed at the protein of interest. The GAP also provided valuable tools for biochemistry education, and structural genomics centers. In addition, GAP incorporates many novel prediction and analysis methods not available in other molecular modeling packages. This development led to signing the first Molsoft agreement in the structural genomics annotation area with the University of oxford Structural Genomics Center. This commercial agreement validated the Molsoft efforts under the GAP project and provided the basis for further development of the large scale functional annotation platform.« less

Predicting nucleic acid binding interfaces from structural models of proteins.

PubMed

Dror, Iris; Shazman, Shula; Mukherjee, Srayanta; Zhang, Yang; Glaser, Fabian; Mandel-Gutfreund, Yael

2012-02-01

The function of DNA- and RNA-binding proteins can be inferred from the characterization and accurate prediction of their binding interfaces. However, the main pitfall of various structure-based methods for predicting nucleic acid binding function is that they are all limited to a relatively small number of proteins for which high-resolution three-dimensional structures are available. In this study, we developed a pipeline for extracting functional electrostatic patches from surfaces of protein structural models, obtained using the I-TASSER protein structure predictor. The largest positive patches are extracted from the protein surface using the patchfinder algorithm. We show that functional electrostatic patches extracted from an ensemble of structural models highly overlap the patches extracted from high-resolution structures. Furthermore, by testing our pipeline on a set of 55 known nucleic acid binding proteins for which I-TASSER produces high-quality models, we show that the method accurately identifies the nucleic acids binding interface on structural models of proteins. Employing a combined patch approach we show that patches extracted from an ensemble of models better predicts the real nucleic acid binding interfaces compared with patches extracted from independent models. Overall, these results suggest that combining information from a collection of low-resolution structural models could be a valuable approach for functional annotation. We suggest that our method will be further applicable for predicting other functional surfaces of proteins with unknown structure. Copyright © 2011 Wiley Periodicals, Inc.

Use of multicriteria decision analysis to address conservation conflicts.

PubMed

Davies, A L; Bryce, R; Redpath, S M

2013-10-01

Conservation conflicts are increasing on a global scale and instruments for reconciling competing interests are urgently needed. Multicriteria decision analysis (MCDA) is a structured, decision-support process that can facilitate dialogue between groups with differing interests and incorporate human and environmental dimensions of conflict. MCDA is a structured and transparent method of breaking down complex problems and incorporating multiple objectives. The value of this process for addressing major challenges in conservation conflict management is that MCDA helps in setting realistic goals; entails a transparent decision-making process; and addresses mistrust, differing world views, cross-scale issues, patchy or contested information, and inflexible legislative tools. Overall we believe MCDA provides a valuable decision-support tool, particularly for increasing awareness of the effects of particular values and choices for working toward negotiated compromise, although an awareness of the effect of methodological choices and the limitations of the method is vital before applying it in conflict situations. © 2013 Society for Conservation Biology.

Local epigenetic reprograming induced by G-quadruplex ligands

PubMed Central

Recolin, Bénédicte; Campbell, Beth C.; Maiter, Ahmed; Sale, Julian E.; Balasubramanian, Shankar

2017-01-01

DNA and histone modifications regulate transcriptional activity and thus represent valuable targets to reprogram the activity of genes. Current epigenetic therapies target the machinery that regulates these modifications, leading to global transcriptional reprogramming with the potential for extensive undesired effects. Epigenetic information can also be modified as a consequence of disrupting processive DNA replication. Here we demonstrate that impeding replication by small molecule-mediated stabilisation of G-quadruplex nucleic acid secondary structures triggers local epigenetic plasticity. We report the use of the BU-1 locus of chicken DT40 cells to screen for small molecules able to induce G-quadruplex-dependent transcriptional reprogramming. Further characterisation of the top hit compound revealed its ability to induce a dose-dependent inactivation of BU-1 expression in two steps, first loss of H3K4me3 and subsequently DNA cytosine methylation, changes that were heritable across cell divisions even after the compound was removed. Targeting DNA secondary structures thus represents a potentially new approach for locus-specific epigenetic reprogramming. PMID:29064488

Azahar: a PyMOL plugin for construction, visualization and analysis of glycan molecules

NASA Astrophysics Data System (ADS)

Arroyuelo, Agustina; Vila, Jorge A.; Martin, Osvaldo A.

2016-08-01

Glycans are key molecules in many physiological and pathological processes. As with other molecules, like proteins, visualization of the 3D structures of glycans adds valuable information for understanding their biological function. Hence, here we introduce Azahar, a computing environment for the creation, visualization and analysis of glycan molecules. Azahar is implemented in Python and works as a plugin for the well known PyMOL package (Schrodinger in The PyMOL molecular graphics system, version 1.3r1, 2010). Besides the already available visualization and analysis options provided by PyMOL, Azahar includes 3 cartoon-like representations and tools for 3D structure caracterization such as a comformational search using a Monte Carlo with minimization routine and also tools to analyse single glycans or trajectories/ensembles including the calculation of radius of gyration, Ramachandran plots and hydrogen bonds. Azahar is freely available to download from http://www.pymolwiki.org/index.php/Azahar and the source code is available at https://github.com/agustinaarroyuelo/Azahar.

α - synuclein under the magnifying glass. Insights from atomistic and coarse-grain simulations

NASA Astrophysics Data System (ADS)

Ilie, Ioana M.; Nayar, Divya; den Otter, Wouter K.; van der Vegt, Nico F. A.; Briels, Wim J.; University of Twente Collaboration; University of Darmstadt Collaboration

Neurodegenerative diseases are linked to the accumulation of misfolded intrinsically disordered proteins in the brain. Here, we use both all-atom and coarse-grain simulations to explore the intricate dynamics and the aggregation of α-synuclein, the protein implicated in Parkinson's disease. We explore the free energy landscapes of α-synuclein by using Molecular Dynamics simulations and extract information on the structure of the protein as well as on its binding affinities. Next, to study the aggregation, we proceed with representing α-synuclein as a chain of deformable particles that can adapt their geometry, binding affinities and can rearrange into different disordered and ordered structures. We use Brownian Dynamics to simulate the translational and rotational motions of the particles, as well as their interaction properties. The simulations show valuable insight into the internal dynamics of α-synuclein and the formation of ordered and disordered aggregates. In addition, the study is extended to investigate the attachment and folding of a protein to a fiber.

Framework for SEM contour analysis

NASA Astrophysics Data System (ADS)

Schneider, L.; Farys, V.; Serret, E.; Fenouillet-Beranger, C.

2017-03-01

SEM images provide valuable information about patterning capability. Geometrical properties such as Critical Dimension (CD) can be extracted from them and are used to calibrate OPC models, thus making OPC more robust and reliable. However, there is currently a shortage of appropriate metrology tools to inspect complex two-dimensional patterns in the same way as one would work with simple one-dimensional patterns. In this article we present a full framework for the analysis of SEM images. It has been proven to be fast, reliable and robust for every type of structure, and particularly for two-dimensional structures. To achieve this result, several innovative solutions have been developed and will be presented in the following pages. Firstly, we will present a new noise filter which is used to reduce noise on SEM images, followed by an efficient topography identifier, and finally we will describe the use of a topological skeleton as a measurement tool that can extend CD measurements on all kinds of patterns.

Investigation of Rhodopsin Dynamics in its Signaling State by Solid-State Deuterium NMR Spectroscopy

PubMed Central

Struts, Andrey V.; Chawla, Udeep; Perera, Suchithranga M.D.C.; Brown, Michael F.

2017-01-01

Site-directed deuterium NMR spectroscopy is a valuable tool to study the structural dynamics of biomolecules in cases where solution NMR is inapplicable. Solid-state 2H NMR spectral studies of aligned membrane samples of rhodopsin with selectively labeled retinal provide information on structural changes of the chromophore in different protein states. In addition, solid-state 2H NMR relaxation time measurements allow one to study the dynamics of the ligand during the transition from the inactive to the active state. Here we describe the methodological aspects of solid-state 2H NMR spectroscopy for functional studies of rhodopsin, with an emphasis on the dynamics of the retinal cofactor. We provide complete protocols for the preparation of NMR samples of rhodopsin with 11-cis-retinal selectively deuterated at the methyl groups in aligned membranes. In addition, we review optimized conditions for trapping the rhodopsin photointermediates; and lastly we address the challenging problem of trapping the signaling state of rhodopsin in aligned membrane films. PMID:25697522

The characteristics of dissolved organic matter (DOM) in storm sewer sediments and the binding interaction with Cu(II) in four typical regions in Beijing, China.

PubMed

Zhang, Ziyang; Li, Kun; Zhang, Xiaoran; Li, Haiyan

2017-07-01

In this work, dissolved organic matter (DOM) was extracted from storm sewer sediments collected in four typical regions (residential, campus, traffic and business regions) in Beijing, China. The basic characteristics of DOM were analyzed by UV-visible spectroscopy (UV-Vis), excitation-emission matrix Fluorescence Spectroscopy and Fourier Transform Infrared Spectroscopy. Furthermore, the complexation between DOM and Cu(II) were investigated. The results showed that there were large amount of aromatic structure in the DOM extracted from storm sewer sediments. The microbial activities had also made a contribution to the DOM in storm sewer sediments. The composition of DOM influenced the complexing capacity of Cu(II) greatly, which may be attributed to the protein-like and humic-like substances in storm sewer sediments. This study demonstrated valuable information on the structure present in the DOM of storm sewer sediments and provided new insight for exploring the relationship between DOM and co-existing heavy metals in storm sewer sediments.

Shear wave pulse compression for dynamic elastography using phase-sensitive optical coherence tomography

NASA Astrophysics Data System (ADS)

Nguyen, Thu-Mai; Song, Shaozhen; Arnal, Bastien; Wong, Emily Y.; Huang, Zhihong; Wang, Ruikang K.; O'Donnell, Matthew

2014-01-01

Assessing the biomechanical properties of soft tissue provides clinically valuable information to supplement conventional structural imaging. In the previous studies, we introduced a dynamic elastography technique based on phase-sensitive optical coherence tomography (PhS-OCT) to characterize submillimetric structures such as skin layers or ocular tissues. Here, we propose to implement a pulse compression technique for shear wave elastography. We performed shear wave pulse compression in tissue-mimicking phantoms. Using a mechanical actuator to generate broadband frequency-modulated vibrations (1 to 5 kHz), induced displacements were detected at an equivalent frame rate of 47 kHz using a PhS-OCT. The recorded signal was digitally compressed to a broadband pulse. Stiffness maps were then reconstructed from spatially localized estimates of the local shear wave speed. We demonstrate that a simple pulse compression scheme can increase shear wave detection signal-to-noise ratio (>12 dB gain) and reduce artifacts in reconstructing stiffness maps of heterogeneous media.

Fast Fenton footprinting: a laboratory-based method for the time-resolved analysis of DNA, RNA and proteins

PubMed Central

Shcherbakova, Inna; Mitra, Somdeb; Beer, Robert H.; Brenowitz, Michael

2006-01-01

‘Footprinting’ describes assays in which ligand binding or structure formation protects polymers such as nucleic acids and proteins from either cleavage or modification; footprinting allows the accessibility of individual residues to be mapped in solution. Equilibrium and time-dependent footprinting links site-specific structural information with thermodynamic and kinetic transitions. The hydroxyl radical (·OH) is a particularly valuable footprinting probe by virtue of it being among the most reactive of chemical oxidants; it reports the solvent accessibility of reactive sites on macromolecules with as fine as a single residue resolution. A novel method of millisecond time-resolved ·OH footprinting has been developed based on the Fenton reaction, Fe(II) + H2O2 → Fe(III) + ·OH + OH−. This method can be implemented in laboratories using widely available three-syringe quench flow mixers and inexpensive reagents to study local changes in the solvent accessibility of DNA, RNA and proteins associated with their biological function. PMID:16582097

Local epigenetic reprogramming induced by G-quadruplex ligands

NASA Astrophysics Data System (ADS)

Guilbaud, Guillaume; Murat, Pierre; Recolin, Bénédicte; Campbell, Beth C.; Maiter, Ahmed; Sale, Julian E.; Balasubramanian, Shankar

2017-11-01

DNA and histone modifications regulate transcriptional activity and thus represent valuable targets to reprogram the activity of genes. Current epigenetic therapies target the machinery that regulates these modifications, leading to global transcriptional reprogramming with the potential for extensive undesired effects. Epigenetic information can also be modified as a consequence of disrupting processive DNA replication. Here, we demonstrate that impeding replication by small-molecule-mediated stabilization of G-quadruplex nucleic acid secondary structures triggers local epigenetic plasticity. We report the use of the BU-1 locus of chicken DT40 cells to screen for small molecules able to induce G-quadruplex-dependent transcriptional reprogramming. Further characterization of the top hit compound revealed its ability to induce a dose-dependent inactivation of BU-1 expression in two steps: the loss of H3K4me3 and then subsequent DNA cytosine methylation, changes that were heritable across cell divisions even after the compound was removed. Targeting DNA secondary structures thus represents a potentially new approach for locus-specific epigenetic reprogramming.

Memory-efficient RNA energy landscape exploration

PubMed Central

Mann, Martin; Kucharík, Marcel; Flamm, Christoph; Wolfinger, Michael T.

2014-01-01

Motivation: Energy landscapes provide a valuable means for studying the folding dynamics of short RNA molecules in detail by modeling all possible structures and their transitions. Higher abstraction levels based on a macro-state decomposition of the landscape enable the study of larger systems; however, they are still restricted by huge memory requirements of exact approaches. Results: We present a highly parallelizable local enumeration scheme that enables the computation of exact macro-state transition models with highly reduced memory requirements. The approach is evaluated on RNA secondary structure landscapes using a gradient basin definition for macro-states. Furthermore, we demonstrate the need for exact transition models by comparing two barrier-based approaches, and perform a detailed investigation of gradient basins in RNA energy landscapes. Availability and implementation: Source code is part of the C++ Energy Landscape Library available at http://www.bioinf.uni-freiburg.de/Software/. Contact: mmann@informatik.uni-freiburg.de Supplementary information: Supplementary data are available at Bioinformatics online. PMID:24833804

Diagnostic ability of computed tomography using DentaScan software in endodontics: case reports.

PubMed

Siotia, Jaya; Gupta, Sunil K; Acharya, Shashi R; Saraswathi, Vidya

2011-01-01

Radiographic examination is essential in diagnosis and treatment planning in endodontics. Conventional radiographs depict structures in two dimensions only. The ability to assess the area of interest in three dimensions is advantageous. Computed tomography is an imaging technique which produces three-dimensional images of an object by taking a series of two-dimensional sectional X-ray images. DentaScan is a computed tomography software program that allows the mandible and maxilla to be imaged in three planes: axial, panoramic, and cross-sectional. As computed tomography is used in endodontics, DentaScan can play a wider role in endodontic diagnosis. It provides valuable information in the assessment of the morphology of the root canal, diagnosis of root fractures, internal and external resorptions, pre-operative assessment of anatomic structures etc. The aim of this article is to explore the clinical usefulness of computed tomography and DentaScan in endodontic diagnosis, through a series of four cases of different endodontic problems.

The role of nuclear sensors and positrons for engineering nano and microtechnologies

NASA Astrophysics Data System (ADS)

Smith, Suzanne V.

2011-01-01

A sustainable nano-manufacturing future relies on optimisation of the design and synthetic approach, detailed understanding of structure/properties relationships and the ability to measure a products impact in the environment. This article outlines how bench-top PALS and nuclear techniques can be used in the routine analysis of a wide range of nanomaterials. Traditionally used in the semiconductor industry, PALS has proven to be useful not only in measuring porosity in polymeric materials but also in the monitoring of milling processes used to produce natural fibre powders. Nuclear sensors (radiotracers), designed to probe charge, size and hydrophilicity of nanomaterials, are used to evaluate the connectivity (availability) of these pores for interaction with media. Together they provide valuable information on structure/properties relationship of nanomaterials and insight into how the design of a material can be optimised. Furthermore, the highly sensitive nuclear sensors can be adapted for monitoring the impact of nanomaterials in vivo and the environment.

Efficient embedding of complex networks to hyperbolic space via their Laplacian

PubMed Central

Alanis-Lobato, Gregorio; Mier, Pablo; Andrade-Navarro, Miguel A.

2016-01-01

The different factors involved in the growth process of complex networks imprint valuable information in their observable topologies. How to exploit this information to accurately predict structural network changes is the subject of active research. A recent model of network growth sustains that the emergence of properties common to most complex systems is the result of certain trade-offs between node birth-time and similarity. This model has a geometric interpretation in hyperbolic space, where distances between nodes abstract this optimisation process. Current methods for network hyperbolic embedding search for node coordinates that maximise the likelihood that the network was produced by the afore-mentioned model. Here, a different strategy is followed in the form of the Laplacian-based Network Embedding, a simple yet accurate, efficient and data driven manifold learning approach, which allows for the quick geometric analysis of big networks. Comparisons against existing embedding and prediction techniques highlight its applicability to network evolution and link prediction. PMID:27445157

Towards a Global Wetland Observation System: The Geo-Wetlands Initiative

NASA Astrophysics Data System (ADS)

Strauch, Adrian; Geller, Gary; Grobicki, Ania; Hilarides, Lammert; Muro, Javier; Paganini, Marc; Weise, Kathrin

2016-08-01

Wetlands are hot spots of biodiversity and provide a wide range of valuable ecosystem services, but at the same time they globally are one of the fastest declining and most endangered ecosystems. The development of a Global Wetland Observation System (GWOS) that is supported by the Ramsar Convention on Wetlands since 2007 is seen as a step towards improved capabilities for global mapping, monitoring and assessment of wetland ecosystems and their services, status and trends. A newly proposed GEO-Wetlands initiative is taking up this effort and developing the necessary governance and management structures, a community of practice and the necessary scientific and technical outputs to set up this system and maintain it over the long term. This effort is aiming at directly supporting the needs of global conventions and monitoring frameworks as well as users of wetland information on all levels (local to global) to build a platform that provides a knowledge-hub as a baseline for informed ecosystem management and decision-making.

Efficient embedding of complex networks to hyperbolic space via their Laplacian

NASA Astrophysics Data System (ADS)

Alanis-Lobato, Gregorio; Mier, Pablo; Andrade-Navarro, Miguel A.

2016-07-01

The different factors involved in the growth process of complex networks imprint valuable information in their observable topologies. How to exploit this information to accurately predict structural network changes is the subject of active research. A recent model of network growth sustains that the emergence of properties common to most complex systems is the result of certain trade-offs between node birth-time and similarity. This model has a geometric interpretation in hyperbolic space, where distances between nodes abstract this optimisation process. Current methods for network hyperbolic embedding search for node coordinates that maximise the likelihood that the network was produced by the afore-mentioned model. Here, a different strategy is followed in the form of the Laplacian-based Network Embedding, a simple yet accurate, efficient and data driven manifold learning approach, which allows for the quick geometric analysis of big networks. Comparisons against existing embedding and prediction techniques highlight its applicability to network evolution and link prediction.

Enhancing the Educational Environment for Diverse Nursing Students Through Mentoring and Shared Governance.

PubMed

Latham, Christine L; Singh, Harsimran; Ringl, Karen K

2016-11-01

A structured peer-mentoring program for diverse nursing students culminated in shared governance meetings between mentors and program coordinators to address mentees' concerns and issues. After informed consent, mentees reviewed mentor profiles online and selected mentors. Baseline data were collected on ethnic identity, lifestyle, social support, and academic habits. Outcome data included mentors' self-reflective journal themes and student satisfaction surveys and focus group evaluation of the program. Students reported weak scores in the areas of wellness, exercise, and stress management. Journaling revealed valuable information about challenges faced by mentees that could impair their success. Mentors' proactive suggestions to handle major mentee journal themes were shared with nursing school administrators using a shared governance approach. The mentoring program supported students and culminated in a shared governance process to discuss ways to address mentee challenges that might improve the educational environment for future students. [J Nurs Educ. 2016;55(11):605-614.]. Copyright 2016, SLACK Incorporated.

Data Publication: The Evolving Lifecyle

NASA Astrophysics Data System (ADS)

Studwell, S.; Elliott, J.; Anderson, A.

2015-12-01

Datasets are recognized as valuable information entities in their own right that, now and in the future, need to be available for citation, discovery, retrieval and reuse. The U.S. Department of Energy's Office of Scientific and Technical Information (OSTI) provides Digital Object Identifiers (DOIs) to DOE-funded data through partnership with DataCite. The Geothermal Data Repository (GDR) has been using OSTI's Data ID Service since summer, 2014 and is a success story for data publishing in several different ways. This presentation attributes the initial success to the insistence of DOE's Geothermal Technologies Office on detailed planning, robust data curation, and submitter participation. OSTI widely disseminates these data products across both U.S. and international platforms and continually enhances the Data ID Service to facilitate better linkage between published literature, supplementary data components, and the underlying datasets within the structure of the GDR repository. Issues of granularity in DOI assignment, the role of new federal government guidelines on public access to digital data, and the challenges still ahead will be addressed.

Sequence-Based Prediction of RNA-Binding Residues in Proteins.

PubMed

Walia, Rasna R; El-Manzalawy, Yasser; Honavar, Vasant G; Dobbs, Drena

2017-01-01

Identifying individual residues in the interfaces of protein-RNA complexes is important for understanding the molecular determinants of protein-RNA recognition and has many potential applications. Recent technical advances have led to several high-throughput experimental methods for identifying partners in protein-RNA complexes, but determining RNA-binding residues in proteins is still expensive and time-consuming. This chapter focuses on available computational methods for identifying which amino acids in an RNA-binding protein participate directly in contacting RNA. Step-by-step protocols for using three different web-based servers to predict RNA-binding residues are described. In addition, currently available web servers and software tools for predicting RNA-binding sites, as well as databases that contain valuable information about known protein-RNA complexes, RNA-binding motifs in proteins, and protein-binding recognition sites in RNA are provided. We emphasize sequence-based methods that can reliably identify interfacial residues without the requirement for structural information regarding either the RNA-binding protein or its RNA partner.

Sequence-Based Prediction of RNA-Binding Residues in Proteins

PubMed Central

Walia, Rasna R.; EL-Manzalawy, Yasser; Honavar, Vasant G.; Dobbs, Drena

2017-01-01

Identifying individual residues in the interfaces of protein–RNA complexes is important for understanding the molecular determinants of protein–RNA recognition and has many potential applications. Recent technical advances have led to several high-throughput experimental methods for identifying partners in protein–RNA complexes, but determining RNA-binding residues in proteins is still expensive and time-consuming. This chapter focuses on available computational methods for identifying which amino acids in an RNA-binding protein participate directly in contacting RNA. Step-by-step protocols for using three different web-based servers to predict RNA-binding residues are described. In addition, currently available web servers and software tools for predicting RNA-binding sites, as well as databases that contain valuable information about known protein–RNA complexes, RNA-binding motifs in proteins, and protein-binding recognition sites in RNA are provided. We emphasize sequence-based methods that can reliably identify interfacial residues without the requirement for structural information regarding either the RNA-binding protein or its RNA partner. PMID:27787829

A thermal-based remote sensing modeling system for estimating daily evapotranspiration from field to global scales

USDA-ARS?s Scientific Manuscript database

Thermal-infrared (TIR) remote sensing of land surface temperature (LST) provides valuable information for quantifying root-zone water availability, evapotranspiration (ET) and crop condition as well as providing useful information for constraining prognostic land surface models. This presentation d...

Six Wishes of a Public Service Librarian.

ERIC Educational Resources Information Center

Fescemyer, Kathy

2001-01-01

Suggests concepts related to information that would be valuable to library users, including the expenses related to information; unique qualities and characteristics of databases; limits of the Web; understanding differences between magazines and scholarly journals; search engine differences; and an appreciation for the amount and variety of…

Lessons from Personal Photography: The Digital Disruption of Selectivity and Reflection

ERIC Educational Resources Information Center

Fawns, Tim

2015-01-01

Recent technological, cultural and economic factors have shifted the balance between recalling and reconstructing internalised information and accessing externalised information. While digital artefacts constitute an enormous and valuable set of resources, human engagement and reflection are important to the meaningful synthesis and application of…

Technical summary : Travtek operational test evaluation : final reports

DOT National Transportation Integrated Search

2009-01-01

This guide is packed with useful information. It focuses on some of the less well-known safety messages the road offers you. It is designed to be kept in your glove compartment after it has been read so that you will have its valuable information at ...

Climate limits across space and time on European forest structure

NASA Astrophysics Data System (ADS)

Moreno, A. L. S.; Neumann, M.; Hasenauer, H.

2017-12-01

The impact climate has on forests has been extensively studied. However, the large scale effect climate has on forest structures, such as average diameters, heights and basal area are understudied in a spatially explicit manner. The limits, tipping points and thresholds that climate places on forest structures dictate the services a forest may provide, the vulnerability of a forest to mortality and the potential value of the timber there within. The majority of current research either investigates climate impacts on forest pools and fluxes, on a tree physiological scale or on case studies that are used to extrapolate results and potential impacts. A spatially explicit study on how climate affects forest structure over a large region would give valuable information to stakeholders who are more concerned with ecosystem services that cannot be described by pools and fluxes but require spatially explicit information - such as biodiversity, habitat suitability, and market values. In this study, we quantified the limits that climate (maximum, minimum temperature and precipitation) places on 3 forest structures, diameter at breast height, height, and basal area throughout Europe. Our results show clear climatic zones of high and low upper limits for each forest structure variable studied. We also spatially analyzed how climate restricts the potential bio-physical upper limits and creates tipping points of each forest structure variable and which climate factors are most limiting. Further, we demonstrated how the climate change has affected 8 individual forests across Europe and then the continent as a whole. We find that diameter, height and basal area are limited by climate in different ways and that areas may have high upper limits in one structure and low upper limits in another limitted by different climate variables. We also found that even though individual forests may have increased their potential upper limit forest structure values, European forests as a whole have lost, on average, 5.0%, 1.7% and 6.5% in potential mean forest diameter, height and basal area, respectively.

Generation and selection of anti-flagellin monoclonal antibodies useful for serotyping Salmonella enterica.

PubMed

Hiriart, Yanina; Serradell, Maria; Martínez, Araci; Sampaolesi, Sofia; Maciel, Dolores Gonzalez; Chabalgoity, Jose Alejandro; Yim, Lucía; Algorta, Gabriela; Rumbo, Martin

2013-01-01

In developing countries, bacterial acute gastroenteritis continues to be an important cause of morbidity and mortality among young children. Salmonellosis constitutes a major cause of infectious enteritis worldwide, most of them associated to the consumption of contaminated food products. Traditionally, Salmonella has been classified in serovars based on varieties of O and H surface antigens. In the present work we generated and characterized a panel of anti-flagellin monoclonal antibodies (MAbs) in order to select antibodies useful for detecting the H surface antigen. Four different MAbs were obtained by somatic hybridization of splenocytes. We found two MAbs that recognised regions of flagellin conserved among different Salmonella serovars. Other two MAbs recognised structures restricted to Salmonella enterica sv. Typhimurium, being one of them suitable for agglutination tests. Using a diverse panel of S. enterica serovars with different H antigen varieties we confirmed that this MAb agglutinates specifically S. Typhimurium (antigenic formula: 4,12:i:1,2) or other serovars expressing flagellar factor i. In conclusion, we generated a valuable immunochemical tool to be used in simple assays for serotyping of epidemiologically relevant strains. The capacity to characterize specific strains and determine the primary sources of Salmonella contamination generate valuable information of the epidemiology of this microorganism, contributing to the improvement of public health.

SSMap: a new UniProt-PDB mapping resource for the curation of structural-related information in the UniProt/Swiss-Prot Knowledgebase.

PubMed

David, Fabrice P A; Yip, Yum L

2008-09-23

Sequences and structures provide valuable complementary information on protein features and functions. However, it is not always straightforward for users to gather information concurrently from the sequence and structure levels. The UniProt knowledgebase (UniProtKB) strives to help users on this undertaking by providing complete cross-references to Protein Data Bank (PDB) as well as coherent feature annotation using available structural information. In this study, SSMap - a new UniProt-PDB residue-residue level mapping - was generated. The primary objective of this mapping is not only to facilitate the two tasks mentioned above, but also to palliate a number of shortcomings of existent mappings. SSMap is the first isoform sequence-specific mapping resource and is up-to-date for UniProtKB annotation tasks. The method employed by SSMap differs from the other mapping resources in that it stresses on the correct reconstruction of the PDB sequence from structures, and on the correct attribution of a UniProtKB entry to each PDB chain by using a series of post-processing steps. SSMap was compared to other existing mapping resources in terms of the correctness of the attribution of PDB chains to UniProtKB entries, and of the quality of the pairwise alignments supporting the residue-residue mapping. It was found that SSMap shared about 80% of the mappings with other mapping sources. New and alternative mappings proposed by SSMap were mostly good as assessed by manual verification of data subsets. As for local pairwise alignments, it was shown that major discrepancies (both in terms of alignment lengths and boundaries), when present, were often due to differences in methodologies used for the mappings. SSMap provides an independent, good quality UniProt-PDB mapping. The systematic comparison conducted in this study allows the further identification of general problems in UniProt-PDB mappings so that both the coverage and the quality of the mappings can be systematically improved for the benefit of the scientific community. SSMap mapping is currently used to provide PDB cross-references in UniProtKB.

A Lessons Learned Knowledge Warehouse to Support the Army Knowledge Management Command-Centric

DTIC Science & Technology

2004-03-01

Warehouse to Support the Army Knowledge Management Command-Centric increase the quality and availability of information in context ( knowledge ) to the... information , geographical information , knowledge base, Intelligence data (HUMINT, SIGINT, etc.); and • • Human Computer Interaction (HCI): allows...the Data Fusion Process from the HCI point of view? Can the LL Knowledge Base provide any valuable information to achieve better estimates of the

How Source Information Shapes Lay Interpretations of Science Conflicts: Interplay between Sourcing, Conflict Explanation, Source Evaluation, and Claim Evaluation

ERIC Educational Resources Information Center

Thomm, Eva; Bromme, Rainer

2016-01-01

When laypeople read controversial scientific information in order to make a personally relevant decision, information on the source is a valuable resource with which to evaluate multiple, competing claims. Due to their bounded understanding, laypeople rely on the expertise of others and need to identify whether sources are credible. The present…

The Invisible Web: Uncovering Information Sources Search Engines Can't See.

ERIC Educational Resources Information Center

Sherman, Chris; Price, Gary

This book takes a detailed look at the nature and extent of the Invisible Web, and offers pathfinders for accessing the valuable information it contains. It is designed to fit the needs of both novice and advanced Web searchers. Chapter One traces the development of the Internet and many of the early tools used to locate and share information via…

Quantification of soil structure based on Minkowski functions

NASA Astrophysics Data System (ADS)

Vogel, H.-J.; Weller, U.; Schlüter, S.

2010-10-01

The structure of soils and other geologic media is a complex three-dimensional object. Most of the physical material properties including mechanical and hydraulic characteristics are immediately linked to the structure given by the pore space and its spatial distribution. It is an old dream and still a formidable challenge to relate structural features of porous media to their functional properties. Using tomographic techniques, soil structure can be directly observed at a range of spatial scales. In this paper we present a scale-invariant concept to quantify complex structures based on a limited set of meaningful morphological functions. They are based on d+1 Minkowski functionals as defined for d-dimensional bodies. These basic quantities are determined as a function of pore size or aggregate size obtained by filter procedures using mathematical morphology. The resulting Minkowski functions provide valuable information on the size of pores and aggregates, the pore surface area and the pore topology having the potential to be linked to physical properties. The theoretical background and the related algorithms are presented and the approach is demonstrated for the pore structure of an arable soil and the pore structure of a sand both obtained by X-ray micro-tomography. We also analyze the fundamental problem of limited resolution which is critical for any attempt to quantify structural features at any scale using samples of different size recorded at different resolutions. The results demonstrate that objects smaller than 5 voxels are critical for quantitative analysis.

The Trade-Off: Consumer Privacy for Technology Products and Services

ERIC Educational Resources Information Center

Scibelli, David B.

2013-01-01

With the Internet advancements of information systems and social media channels, consumer data has become a valuable source for companies and social networking communities. These Internet businesses are allowed to use and share their customers' information, with minimal regulatory intervention other than in health and financial areas. This…

Numbers Are Not Enough. Why e-Learning Analytics Failed to Inform an Institutional Strategic Plan

ERIC Educational Resources Information Center

Macfadyen, Leah P.; Dawson, Shane

2012-01-01

Learning analytics offers higher education valuable insights that can inform strategic decision-making regarding resource allocation for educational excellence. Research demonstrates that learning management systems (LMSs) can increase student sense of community, support learning communities and enhance student engagement and success, and LMSs…

An energy balance approach for mapping crop waterstress and yield impacts over the Czech Republic

USDA-ARS?s Scientific Manuscript database

There is a growing demand for timely, spatially distributed information regarding crop condition and water use to inform agricultural decision making and yield forecasting efforts. Remote sensing of land-surface temperature has proven valuable for mapping evapotranspiration (ET) and crop stress from...

Key Facts about Higher Education in Washington: 2009-10

ERIC Educational Resources Information Center

Washington Higher Education Coordinating Board, 2010

2010-01-01

First published in 2002, "Key Facts about Higher Education in Washington" provides valuable information on the ways higher education serves the state and its people. The most current data and information available is presented throughout this report to highlight the "Key Facts" about Washington's postsecondary institutions,…

Land Use Planning Exercise Using Geographic Information Systems and Digital Soil Surveys

ERIC Educational Resources Information Center

Stout, Heidi M.; Lee, Brad D.

2004-01-01

Geographic information system (GIS) technology has become a valuable tool for environmental science professionals. By incorporating GIS into college-level course curricula, agricultural students become better qualified for employment opportunities. We have developed a case study-based laboratory exercise that introduces students to GIS and the…

Creating Better Library Information Systems: The Road to FRBR-Land

ERIC Educational Resources Information Center

Mercun, Tanja; Švab, Katarina; Harej, Viktor; Žumer, Maja

2013-01-01

Introduction: To provide valuable services in the future, libraries will need to create better information systems and set up an infrastructure more in line with the current technologies. The "Functional Requirements for Bibliographic Records" conceptual model provides a basis for this transformation, but there are still a number of…

IsoBank – Stable isotope ecology in the age of ‘Big Data’

USDA-ARS?s Scientific Manuscript database

Stable isotopes ratios provide valuable information to fish biologists working in a diverse range of fields: e.g. ecologists, population biologists and fishery managers. Ecologists take advantage of stable isotope ratios to provide information on the diet and migration history of consumers or when a...

Synthesis Can Take Many Forms

ERIC Educational Resources Information Center

Darrow, Rob

2005-01-01

Synthesis can take many forms at the high school level and from a Big6 perspective. Synthesis means purposeful, valuable and interesting assignments. It is very important for a classroom teacher to recognize that students can synthesize information several times during a project and that there are many different ways to present information.

The International Performance of the South African Academic Institutions: A Citation Assessment

ERIC Educational Resources Information Center

Pouris, Anastassios

2007-01-01

This article reports the results of an investigation to identify the disciplinary strengths and the international standing of the higher education institutions in South Africa. Even though comparative assessments provide valuable information for research administrations, researchers and students such information is not available in South Africa…

Decoding tree DNA

Treesearch

M. Thompson Conkle

1986-01-01

Check the laboratory reports after your next physical. You'll find information on a number of biochemical processes. Procedures like those used in the medical sciences are yielding valuable information about genetic differences among trees and tree pests. New procedures that provide ways to isolate and move genes are advancing progress in tree improvement. These...

76 FR 42471 - Premerger Notification; Reporting and Waiting Period Requirements

Federal Register 2010, 2011, 2012, 2013, 2014

2011-07-19

... reach those Confidential Information Memoranda, as stated in Comment 1, received by ``any employee... of seeking an engagement.'' These materials are sometimes also known informally as ``bankers' books... as valuable to staff. Whether developed by a third party for the purpose of seeking an engagement or...

Quantitative Analysis of Non-Financial Motivators and Job Satisfaction of Information Technology Professionals

ERIC Educational Resources Information Center

Mieszczak, Gina L.

2013-01-01

Organizations depend extensively on Information Technology professionals to drive and deliver technology solutions quickly, efficiently, and effectively to achieve business goals and profitability. It has been demonstrated that professionals with experience specific to the company are valuable assets, and their departure puts technology projects…

A Cross-Cultural Journey into Literacy Research

ERIC Educational Resources Information Center

Tour, Ekaterina

2012-01-01

A significant body of literacy and language research over the last two decades has been informed by a sociocultural perspective and an associated qualitative design, which are often seen as valuable and appropriate for researching literacy. As an emergent researcher, whose understanding of language education was mostly informed by individualistic…

The Complete Learning Disabilities Directory. 2017 Edition

ERIC Educational Resources Information Center

Grey House Publishing, 2016

2016-01-01

Published for over a decade, this directory continues to be a successful, sought-after resource, providing valuable information to professionals, families, and individuals in the learning disabilities community. Supported by the National Center for Learning Disabilities, this 2017 edition brings together the most up-to-date information on LD…

Mining Social Media Data for Understanding Students' Learning Experiences

ERIC Educational Resources Information Center

Chen, Xin; Vorvoreanu, Mihaela; Madhavan, Krishna

2014-01-01

Students' informal conversations on social media (e.g., Twitter, Facebook) shed light into their educational experiences--opinions, feelings, and concerns about the learning process. Data from such uninstrumented environments can provide valuable knowledge to inform student learning. Analyzing such data, however, can be challenging. The complexity…

Social Argumentation in Online Synchronous Communication

ERIC Educational Resources Information Center

Alagoz, Esra

2013-01-01

The ability to argue well is a valuable skill for students in both formal and informal learning environments. While many studies have explored the argumentative practices in formal environments and some researchers have developed tools to enhance the argumentative skills, the social argumentation that is occurring in informal spaces has yet to be…

Free Recall Test Experience Potentiates Strategy-Driven Effects of Value on Memory

ERIC Educational Resources Information Center

Cohen, Michael S.; Rissman, Jesse; Hovhannisyan, Mariam; Castel, Alan D.; Knowlton, Barbara J.

2017-01-01

People tend to show better memory for information that is deemed valuable or important. By one mechanism, individuals selectively engage deeper, semantic encoding strategies for high value items (Cohen, Rissman, Suthana, Castel, & Knowlton, 2014). By another mechanism, information paired with value or reward is automatically strengthened in…

The Complete Learning Disabilities Directory. 2011 Edition

ERIC Educational Resources Information Center

Grey House Publishing, 2010

2010-01-01

Published for over a decade, this directory continues to be a successful, sought-after resource, providing valuable information to professionals, families, and individuals in the learning disabilities community. Supported by the National Center for Learning Disabilities, this 2011 edition brings together the most up-to-date information on LD…

Mathematics Framework for the 2011 National Assessment of Educational Progress

ERIC Educational Resources Information Center

National Assessment Governing Board, 2010

2010-01-01

Since 1973, the National Assessment of Educational Progress (NAEP) has gathered information about student achievement in mathematics. Results of these periodic assessments, produced in print and web-based formats, provide valuable information to a wide variety of audiences. The NAEP Assessment in mathematics has two components that differ in…

The Marketing of Information Analysis Center Products and Services.

ERIC Educational Resources Information Center

Veazie, Walter H., Jr.; Connolly, Thomas F.

Information analysis centers (IACs) represent a valuable national resource which has not been fully utilized, often because their products and services are not widely known. Recent Government economy measures demand consideration of increased marketability of these products and services and the institution of service charges as a possible source…

Using Community Assessments to Improve 4-H Youth Development Programming Efforts

ERIC Educational Resources Information Center

Teuteberg, Dan; Cummins, Melissa M.

2017-01-01

Understanding resources available in a community is essential before any 4-H youth development professional can begin addressing local needs. Conducting a community assessment generates valuable information about the unique components and resources of a specific community. This information then provides a foundation for identifying specific…

Ownership of Traditional Information: Moral and Legal Obligations to Compensate for Taking.

ERIC Educational Resources Information Center

McNeil, Richard J.; McNeil, Michael J.

1989-01-01

Argues that "indigenous" people transferring cultural information to other, more "developed" people should have legal protection from unfair transactions. Presents ethical and legal bases for such protection. Examples involve the knowledge of rain-forest tribes that has been used to produce valuable pharmaceutical products from…

An online database for informing ecological network models: http://kelpforest.ucsc.edu.

PubMed

Beas-Luna, Rodrigo; Novak, Mark; Carr, Mark H; Tinker, Martin T; Black, August; Caselle, Jennifer E; Hoban, Michael; Malone, Dan; Iles, Alison

2014-01-01

Ecological network models and analyses are recognized as valuable tools for understanding the dynamics and resiliency of ecosystems, and for informing ecosystem-based approaches to management. However, few databases exist that can provide the life history, demographic and species interaction information necessary to parameterize ecological network models. Faced with the difficulty of synthesizing the information required to construct models for kelp forest ecosystems along the West Coast of North America, we developed an online database (http://kelpforest.ucsc.edu/) to facilitate the collation and dissemination of such information. Many of the database's attributes are novel yet the structure is applicable and adaptable to other ecosystem modeling efforts. Information for each taxonomic unit includes stage-specific life history, demography, and body-size allometries. Species interactions include trophic, competitive, facilitative, and parasitic forms. Each data entry is temporally and spatially explicit. The online data entry interface allows researchers anywhere to contribute and access information. Quality control is facilitated by attributing each entry to unique contributor identities and source citations. The database has proven useful as an archive of species and ecosystem-specific information in the development of several ecological network models, for informing management actions, and for education purposes (e.g., undergraduate and graduate training). To facilitate adaptation of the database by other researches for other ecosystems, the code and technical details on how to customize this database and apply it to other ecosystems are freely available and located at the following link (https://github.com/kelpforest-cameo/databaseui).

An Online Database for Informing Ecological Network Models: http://kelpforest.ucsc.edu

PubMed Central

Beas-Luna, Rodrigo; Novak, Mark; Carr, Mark H.; Tinker, Martin T.; Black, August; Caselle, Jennifer E.; Hoban, Michael; Malone, Dan; Iles, Alison

2014-01-01

Ecological network models and analyses are recognized as valuable tools for understanding the dynamics and resiliency of ecosystems, and for informing ecosystem-based approaches to management. However, few databases exist that can provide the life history, demographic and species interaction information necessary to parameterize ecological network models. Faced with the difficulty of synthesizing the information required to construct models for kelp forest ecosystems along the West Coast of North America, we developed an online database (http://kelpforest.ucsc.edu/) to facilitate the collation and dissemination of such information. Many of the database's attributes are novel yet the structure is applicable and adaptable to other ecosystem modeling efforts. Information for each taxonomic unit includes stage-specific life history, demography, and body-size allometries. Species interactions include trophic, competitive, facilitative, and parasitic forms. Each data entry is temporally and spatially explicit. The online data entry interface allows researchers anywhere to contribute and access information. Quality control is facilitated by attributing each entry to unique contributor identities and source citations. The database has proven useful as an archive of species and ecosystem-specific information in the development of several ecological network models, for informing management actions, and for education purposes (e.g., undergraduate and graduate training). To facilitate adaptation of the database by other researches for other ecosystems, the code and technical details on how to customize this database and apply it to other ecosystems are freely available and located at the following link (https://github.com/kelpforest-cameo/databaseui). PMID:25343723

An online database for informing ecological network models: http://kelpforest.ucsc.edu

USGS Publications Warehouse

Beas-Luna, Rodrigo; Tinker, M. Tim; Novak, Mark; Carr, Mark H.; Black, August; Caselle, Jennifer E.; Hoban, Michael; Malone, Dan; Iles, Alison C.

2014-01-01

Ecological network models and analyses are recognized as valuable tools for understanding the dynamics and resiliency of ecosystems, and for informing ecosystem-based approaches to management. However, few databases exist that can provide the life history, demographic and species interaction information necessary to parameterize ecological network models. Faced with the difficulty of synthesizing the information required to construct models for kelp forest ecosystems along the West Coast of North America, we developed an online database (http://kelpforest.ucsc.edu/) to facilitate the collation and dissemination of such information. Many of the database's attributes are novel yet the structure is applicable and adaptable to other ecosystem modeling efforts. Information for each taxonomic unit includes stage-specific life history, demography, and body-size allometries. Species interactions include trophic, competitive, facilitative, and parasitic forms. Each data entry is temporally and spatially explicit. The online data entry interface allows researchers anywhere to contribute and access information. Quality control is facilitated by attributing each entry to unique contributor identities and source citations. The database has proven useful as an archive of species and ecosystem-specific information in the development of several ecological network models, for informing management actions, and for education purposes (e.g., undergraduate and graduate training). To facilitate adaptation of the database by other researches for other ecosystems, the code and technical details on how to customize this database and apply it to other ecosystems are freely available and located at the following link (https://github.com/kelpforest-cameo/data​baseui).

Nonlinear Optical Properties of Carotenoid and Chlorophyll Harmonophores

NASA Astrophysics Data System (ADS)

Tokarz, Danielle Barbara

Information regarding the structure and function of living tissues and cells is instrumental to the advancement of cell biology and biophysics. Nonlinear optical microscopy can provide such information, but only certain biological structures generate nonlinear optical signals. Therefore, structural specificity can be achieved by introducing labels for nonlinear optical microscopy. Few studies exist in the literature about labels that facilitate harmonic generation, coined "harmonophores". This thesis consists of the first major investigation of harmonophores for third harmonic generation (THG) microscopy. Carotenoids and chlorophylls were investigated as potential harmonophores. Their nonlinear optical properties were studied by the THG ratio technique. In addition, a tunable refractometer was built in order to determine their second hyperpolarizability (gamma). At 830 nm excitation wavelength, carotenoids and chlorophylls were found to have large negative gamma values however, at 1028 nm, the sign of gamma reversed for carotenoids and remained negative for chlorophylls. Consequently, at 1028 nm wavelength, THG signal is canceled with mixtures of carotenoids and chlorophylls. Furthermore, when such molecules are covalently bonded as dyads or interact within photosynthetic pigment-protein complexes, it is found that additive effects with the gamma values still play a role, however, the overall gamma value is also influenced by the intra-pigment and inter-pigment interaction. The nonlinear optical properties of aggregates containing chlorophylls and carotenoids were the target of subsequent investigations. Carotenoid aggregates were imaged with polarization-dependent second harmonic generation and THG microscopy. Both techniques revealed crystallographic information pertaining to H and J aggregates and beta-carotene crystalline aggregates found in orange carrot. In order to demonstrate THG enhancement due to labeling, cultured cells were labeled with carotenoid incorporated liposomes. In addition, Drosophila melanogaster larvae muscle as well as keratin structures in the hair cortex were labeled with beta-carotene. Polarization-dependent THG studies may be particularly useful in understanding the structural organization that occurs within biological structures containing carotenoids and chlorophylls such as photosynthetic pigment-protein complexes and carotenoid aggregates in plants and alga. Further, artificial labeling with carotenoids and chlorophylls may be useful in clinical applications since they are nontoxic, nutritionally valuable, and they can aid in visualizing structural changes in cellular components.

Automated NMR structure determination of stereo-array isotope labeled ubiquitin from minimal sets of spectra using the SAIL-FLYA system.

PubMed

Ikeya, Teppei; Takeda, Mitsuhiro; Yoshida, Hitoshi; Terauchi, Tsutomu; Jee, Jun-Goo; Kainosho, Masatsune; Güntert, Peter

2009-08-01

Stereo-array isotope labeling (SAIL) has been combined with the fully automated NMR structure determination algorithm FLYA to determine the three-dimensional structure of the protein ubiquitin from different sets of input NMR spectra. SAIL provides a complete stereo- and regio-specific pattern of stable isotopes that results in sharper resonance lines and reduced signal overlap, without information loss. Here we show that as a result of the superior quality of the SAIL NMR spectra, reliable, fully automated analyses of the NMR spectra and structure calculations are possible using fewer input spectra than with conventional uniformly 13C/15N-labeled proteins. FLYA calculations with SAIL ubiquitin, using a single three-dimensional "through-bond" spectrum (and 2D HSQC spectra) in addition to the 13C-edited and 15N-edited NOESY spectra for conformational restraints, yielded structures with an accuracy of 0.83-1.15 A for the backbone RMSD to the conventionally determined solution structure of SAIL ubiquitin. NMR structures can thus be determined almost exclusively from the NOESY spectra that yield the conformational restraints, without the need to record many spectra only for determining intermediate, auxiliary data of the chemical shift assignments. The FLYA calculations for this report resulted in 252 ubiquitin structure bundles, obtained with different input data but identical structure calculation and refinement methods. These structures cover the entire range from highly accurate structures to seriously, but not trivially, wrong structures, and thus constitute a valuable database for the substantiation of structure validation methods.

Molecular docking, 3D-QSAR and structural optimization on imidazo-pyridine derivatives dually targeting AT1 and PPARγ

PubMed Central

Zhang, Jun; Hao, Qing-Qing; Liu, Xin; Jing, Zhi; Jia, Wen-Qing; Wang, Shu-Qing; Xu, Wei-Ren; Cheng, Xian-Chao; Wang, Run-Ling

2017-01-01

Telmisartan, a bifunctional agent of blood pressure lowering and glycemia reduction, was previously reported to antagonize angiotensin II type 1 (AT1) receptor and partially activate peroxisome proliferator-activated receptor γ (PPARγ) simultaneously. Through the modification to telmisartan, researchers designed and obtained imidazo-\\pyridine derivatives with the IC50s of 0.49∼94.1 nM against AT1 and EC50s of 20∼3640 nM towards PPARγ partial activation. For minutely inquiring the interaction modes with the relevant receptor and analyzing the structure-activity relationships, molecular docking and 3D-QSAR (Quantitative structure-activity relationships) analysis of these imidazo-\\pyridines on dual targets were conducted in this work. Docking approaches of these derivatives with both receptors provided explicit interaction behaviors and excellent matching degree with the binding pockets. The best CoMFA (Comparative Molecular Field Analysis) models exhibited predictive results of q2=0.553, r2=0.954, SEE=0.127, r2pred=0.779 for AT1 and q2=0.503, r2=1.00, SEE=0.019, r2pred=0.604 for PPARγ, respectively. The contour maps from the optimal model showed detailed information of structural features (steric and electrostatic fields) towards the biological activity. Combining the bioisosterism with the valuable information from above studies, we designed six molecules with better predicted activities towards AT1 and PPARγ partial activation. Overall, these results could be useful for designing potential dual AT1 antagonists and partial PPARγ agonists. PMID:28445965

Molecular docking, 3D-QSAR and structural optimization on imidazo-pyridine derivatives dually targeting AT1 and PPARg.

PubMed

Zhang, Jun; Hao, Qing-Qing; Liu, Xin; Jing, Zhi; Jia, Wen-Qing; Wang, Shu-Qing; Xu, Wei-Ren; Cheng, Xian-Chao; Wang, Run-Ling

2017-04-11

Telmisartan, a bifunctional agent of blood pressure lowering and glycemia reduction, was previously reported to antagonize angiotensin II type 1 (AT1) receptor and partially activate peroxisome proliferator-activated receptor γ (PPARγ) simultaneously. Through the modification to telmisartan, researchers designed and obtained imidazo-\\pyridine derivatives with the IC50s of 0.49~94.1 nM against AT1 and EC50s of 20~3640 nM towards PPARγ partial activation. For minutely inquiring the interaction modes with the relevant receptor and analyzing the structure-activity relationships, molecular docking and 3D-QSAR (Quantitative structure-activity relationships) analysis of these imidazo-\\pyridines on dual targets were conducted in this work. Docking approaches of these derivatives with both receptors provided explicit interaction behaviors and excellent matching degree with the binding pockets. The best CoMFA (Comparative Molecular Field Analysis) models exhibited predictive results of q2=0.553, r2=0.954, SEE=0.127, r2pred=0.779 for AT1 and q2=0.503, r2=1.00, SEE=0.019, r2pred=0.604 for PPARγ, respectively. The contour maps from the optimal model showed detailed information of structural features (steric and electrostatic fields) towards the biological activity. Combining the bioisosterism with the valuable information from above studies, we designed six molecules with better predicted activities towards AT1 and PPARγ partial activation. Overall, these results could be useful for designing potential dual AT1 antagonists and partial PPARγ agonists.

EpitopeViewer: a Java application for the visualization and analysis of immune epitopes in the Immune Epitope Database and Analysis Resource (IEDB).

PubMed

Beaver, John E; Bourne, Philip E; Ponomarenko, Julia V

2007-02-21

Structural information about epitopes, particularly the three-dimensional (3D) structures of antigens in complex with immune receptors, presents a valuable source of data for immunology. This information is available in the Protein Data Bank (PDB) and provided in curated form by the Immune Epitope Database and Analysis Resource (IEDB). With continued growth in these data and the importance in understanding molecular level interactions of immunological interest there is a need for new specialized molecular visualization and analysis tools. The EpitopeViewer is a platform-independent Java application for the visualization of the three-dimensional structure and sequence of epitopes and analyses of their interactions with antigen-specific receptors of the immune system (antibodies, T cell receptors and MHC molecules). The viewer renders both 3D views and two-dimensional plots of intermolecular interactions between the antigen and receptor(s) by reading curated data from the IEDB and/or calculated on-the-fly from atom coordinates from the PDB. The 3D views and associated interactions can be saved for future use and publication. The EpitopeViewer can be accessed from the IEDB Web site http://www.immuneepitope.org through the quick link 'Browse Records by 3D Structure.' The EpitopeViewer is designed and been tested for use by immunologists with little or no training in molecular graphics. The EpitopeViewer can be launched from most popular Web browsers without user intervention. A Java Runtime Environment (RJE) 1.4.2 or higher is required.

Individualized Gaussian process-based prediction and detection of local and global gray matter abnormalities in elderly subjects.

PubMed

Ziegler, G; Ridgway, G R; Dahnke, R; Gaser, C

2014-08-15

Structural imaging based on MRI is an integral component of the clinical assessment of patients with potential dementia. We here propose an individualized Gaussian process-based inference scheme for clinical decision support in healthy and pathological aging elderly subjects using MRI. The approach aims at quantitative and transparent support for clinicians who aim to detect structural abnormalities in patients at risk of Alzheimer's disease or other types of dementia. Firstly, we introduce a generative model incorporating our knowledge about normative decline of local and global gray matter volume across the brain in elderly. By supposing smooth structural trajectories the models account for the general course of age-related structural decline as well as late-life accelerated loss. Considering healthy subjects' demography and global brain parameters as informative about normal brain aging variability affords individualized predictions in single cases. Using Gaussian process models as a normative reference, we predict new subjects' brain scans and quantify the local gray matter abnormalities in terms of Normative Probability Maps (NPM) and global z-scores. By integrating the observed expectation error and the predictive uncertainty, the local maps and global scores exploit the advantages of Bayesian inference for clinical decisions and provide a valuable extension of diagnostic information about pathological aging. We validate the approach in simulated data and real MRI data. We train the GP framework using 1238 healthy subjects with ages 18-94 years, and predict in 415 independent test subjects diagnosed as healthy controls, Mild Cognitive Impairment and Alzheimer's disease. Copyright © 2014 The Authors. Published by Elsevier Inc. All rights reserved.

Individualized Gaussian process-based prediction and detection of local and global gray matter abnormalities in elderly subjects

PubMed Central

Ziegler, G.; Ridgway, G.R.; Dahnke, R.; Gaser, C.

2014-01-01

Structural imaging based on MRI is an integral component of the clinical assessment of patients with potential dementia. We here propose an individualized Gaussian process-based inference scheme for clinical decision support in healthy and pathological aging elderly subjects using MRI. The approach aims at quantitative and transparent support for clinicians who aim to detect structural abnormalities in patients at risk of Alzheimer's disease or other types of dementia. Firstly, we introduce a generative model incorporating our knowledge about normative decline of local and global gray matter volume across the brain in elderly. By supposing smooth structural trajectories the models account for the general course of age-related structural decline as well as late-life accelerated loss. Considering healthy subjects' demography and global brain parameters as informative about normal brain aging variability affords individualized predictions in single cases. Using Gaussian process models as a normative reference, we predict new subjects' brain scans and quantify the local gray matter abnormalities in terms of Normative Probability Maps (NPM) and global z-scores. By integrating the observed expectation error and the predictive uncertainty, the local maps and global scores exploit the advantages of Bayesian inference for clinical decisions and provide a valuable extension of diagnostic information about pathological aging. We validate the approach in simulated data and real MRI data. We train the GP framework using 1238 healthy subjects with ages 18–94 years, and predict in 415 independent test subjects diagnosed as healthy controls, Mild Cognitive Impairment and Alzheimer's disease. PMID:24742919

Cultural resource applications for a GIS: Stone conservation at Jefferson and Lincoln Memorials

USGS Publications Warehouse

Joly, Kyle; Donald, Tony; Comer, Douglas

1998-01-01

Geographical information systems are rapidly becoming essential tools for land management. They provide a way to link landscape features to the wide variety of information that managers must consider when formulating plans for a site, designing site improvement and restoration projects, determining maintenance projects and protocols, and even interpreting the site. At the same time, they can be valuable research tools.Standing structures offer a different sort of geography, even though a humanly contrived one. Therefore, the capability of a geographical information system (GIS) to link geographical units to the information pertinent to the site and resource management can be employed in the management of standing structures. This was the idea that inspired the use of a GIS software, ArcView, to link computer aided design CAD) drawings of the Jefferson and Lincoln Memorials with inventories of the stones in the memorials. Both the CAD drawings and the inventory were in existence; what remained to be done was to modify the CAD files and place the inventory in an appropriately designed computerized database, and then to link the two in a GIS project. This work was carried out at the NPS Denver Service Center, Resource Planning Group, Applied Archaeology Center (DSC-RPG-AAC), in Silver Spring, Maryland, with the assistance of US/ICOMOS summer interns Katja Marasovic (Croatia) and Rastislav Gromnica (Slovakia), under the supervision of AAC office manager Douglas Comer. Project guidance was provided by Tony Donald, the Denver Service Center (DSC) project architect for the restoration of the Jefferson and Lincoln Memorials, and GIS consultation services by Kyle Joly.

Experimental investigation of the Jahn-Teller effect in the ground and excited electronic states of the tropyl radical. Part II. Vibrational analysis of the A 2E"3-X 2E"2 electronic transition.

PubMed

Sioutis, Ilias; Stakhursky, Vadim L; Tarczay, György; Miller, Terry A

2008-02-28

Laser-induced fluorescence (LIF) and laser-excited dispersed fluorescence (LEDF) spectra of the cycloheptatrienyl (tropyl) radical C7H7 have been observed under supersonic jet-cooling conditions. Assignment of the LIF excitation spectrum yields detailed information about the A-state vibronic structure. The LEDF emission was collected by pumping different vibronic bands of the A 2E"3<--X 2E"2 electronic spectrum. Analysis of the LEDF spectra yields valuable information about the vibronic levels of the X 2E"2 state. The X- and A-state vibronic structures characterize the Jahn-Teller distortion of the respective potential energy surfaces. A thorough analysis reveals observable Jahn-Teller activity in three of the four e'3 modes for the X 2E"2 state and two of the three e'1 modes for the A 2E"3 state and provides values for their deperturbed vibrational frequencies as well as linear Jahn-Teller coupling constants. The molecular parameters characterizing the Jahn-Teller interaction in the X and A states of C7H7 are compared to theoretical results and to those previously obtained for C5H5 and C6H6+.

Complex Psychiatric Comorbidity of Treatment-Seeking Youth With Autism Spectrum Disorder and Anxiety Symptoms

PubMed Central

HEPBURN, SUSAN L.; STERN, JESSICA A.; BLAKELEY-SMITH, AUDREY; KIMEL, LILA K.; REAVEN, JUDITH A.

2015-01-01

Anxiety disorders and other co-occurring psychiatric disorders significantly impact adaptive functioning for many children with autism spectrum disorder (ASD). This descriptive study examines the complexity of psychiatric comorbidity in treatment-seeking youth with ASD and anxiety symptoms. Forty-two parents of 8- to 14-year-old children with ASD and anxiety symptoms completed a structured psychiatric interview (K-SADS) and provided information about the child’s past and current psychological functioning as part of a screening process to enter an anxiety intervention program. Overall, comorbidity was very complex, with children obtaining an average of 4 psychiatric diagnoses (including anxiety disorders) on a structured clinical interview (range = 0–9). Onset and course differed by psychiatric disorder. Complexity of comorbidity did not differ significantly by age, sex, or autism severity. Despite clinical significance of the symptoms reported, few children were currently (or ever) engaged in mental health treatment or group psychosocial intervention. Although the specificity of the current sample limits the generalizability of these results, findings suggest that treatment-seeking children with ASD and anxiety often present with additional psychiatric symptoms, which supports a transdiagnostic approach to research and intervention in this area. Accurate assessment of comorbidity may provide valuable information for families and clinicians regarding individualized treatment approaches. PMID:25960821

Dual modality instrument for simultaneous optical coherence tomography imaging and fluorescence spectroscopy.

PubMed

Barton, Jennifer Kehlet; Guzman, Francisco; Tumlinson, Alexandre

2004-01-01

We develop a dual-modality device that combines the anatomical imaging capabilities of optical coherence tomography (OCT) with the functional capabilities of laser-induced fluorescence (LIF) spectroscopy. OCT provides cross-sectional images of tissue structure to a depth of up to 2 mm with approximately 10-microm resolution. LIF spectroscopy provides histochemical information in the form of emission spectra from a given tissue location. The OCT subsystem utilizes a superluminescent diode with a center wavelength of 1300 nm, whereas a helium cadmium laser provides the LIF excitation source at wavelengths of 325 and 442 nm. Preliminary data are obtained on eight postmortem aorta samples, each 10 mm in length. OCT images and LIF spectra give complementary information from normal and atherosclerotic portions of aorta wall. OCT images show structures such as intima, media, internal elastic lamina, and fibrotic regions. Emission spectra ratios of 520/490 (325-nm excitation) and 595/635 (442-nm excitation) could be used to identify normal and plaque regions with 97 and 91% correct classification rates, respectively. With miniaturization of the delivery probe and improvements in system speed, this dual-modality device could provide a valuable tool for identification and characterization of atherosclerotic plaques. (c) 2004 Society of Photo-Optical Instrumentation Engineers.

Computational design and experimental study of tighter binding peptides to an inactivated mutant of HIV-1 protease

PubMed Central

Altman, Michael D.; Nalivaika, Ellen A.; Prabu-Jeyabalan, Moses; Schiffer, Celia A.; Tidor, Bruce

2009-01-01

Drug resistance in HIV-1 protease, a barrier to effective treatment, is generally caused by mutations in the enzyme that disrupt inhibitor binding but still allow for substrate processing. Structural studies with mutant, inactive enzyme, have provided detailed information regarding how the substrates bind to the protease yet avoid resistance mutations; insights obtained inform the development of next generation therapeutics. Although structures have been obtained of complexes between substrate peptide and inactivated (D25N) protease, thermodynamic studies of peptide binding have been challenging due to low affinity. Peptides that bind tighter to the inactivated protease than the natural substrates would be valuable for thermodynamic studies as well as to explore whether the structural envelope observed for substrate peptides is a function of weak binding. Here, two computational methods — namely, charge optimization and protein design — were applied to identify peptide sequences predicted to have higher binding affinity to the inactivated protease, starting from an RT–RH derived substrate peptide. Of the candidate designed peptides, three were tested for binding with isothermal titration calorimetry, with one, containing a single threonine to valine substitution, measured to have more than a ten-fold improvement over the tightest binding natural substrate. Crystal structures were also obtained for the same three designed peptide complexes; they show good agreement with computational prediction. Thermodynamic studies show that binding is entropically driven, more so for designed affinity enhanced variants than for the starting substrate. Structural studies show strong similarities between natural and tighter-binding designed peptide complexes, which may have implications in understanding the molecular mechanisms of drug resistance in HIV-1 protease. PMID:17729291

Genetic diversity and population structure of Chinese natural bermudagrass [Cynodon dactylon (L.) Pers.] germplasm based on SRAP markers.

PubMed

Zheng, Yiqi; Xu, Shaojun; Liu, Jing; Zhao, Yan; Liu, Jianxiu

2017-01-01

Bermudagrass [Cynodon dactylon (L.) Pers.], an important turfgrass used in public parks, home lawns, golf courses and sports fields, is widely distributed in China. In the present study, sequence-related amplified polymorphism (SRAP) markers were used to assess genetic diversity and population structure among 157 indigenous bermudagrass genotypes from 20 provinces in China. The application of 26 SRAP primer pairs produced 340 bands, of which 328 (96.58%) were polymorphic. The polymorphic information content (PIC) ranged from 0.36 to 0.49 with a mean of 0.44. Genetic distance coefficients among accessions ranged from 0.04 to 0.61, with an average of 0.32. The results of STRUCTURE analysis suggested that 157 bermudagrass accessions can be grouped into three subpopulations. Moreover, according to clustering based on the unweighted pair-group method of arithmetic averages (UPGMA), accessions were divided into three major clusters. The UPGMA dendrogram revealed that accessions from identical or adjacent areas were generally, but not entirely, clustered into the same cluster. Comparison of the UPGMA dendrogram and the Bayesian STRUCTURE analysis showed general agreement between the population subdivisions and the genetic relationships among accessions. Principal coordinate analysis (PCoA) with SRAP markers revealed a similar grouping of accessions to the UPGMA dendrogram and STRUCTUE analysis. Analysis of molecular variance (AMOVA) indicated that 18% of total molecular variance was attributed to diversity among subpopulations, while 82% of variance was associated with differences within subpopulations. Our study represents the most comprehensive investigation of the genetic diversity and population structure of bermudagrass in China to date, and provides valuable information for the germplasm collection, genetic improvement, and systematic utilization of bermudagrass.

Genetic diversity and population structure of Chinese natural bermudagrass [Cynodon dactylon (L.) Pers.] germplasm based on SRAP markers

PubMed Central

Xu, Shaojun; Liu, Jing; Zhao, Yan; Liu, Jianxiu

2017-01-01

Bermudagrass [Cynodon dactylon (L.) Pers.], an important turfgrass used in public parks, home lawns, golf courses and sports fields, is widely distributed in China. In the present study, sequence-related amplified polymorphism (SRAP) markers were used to assess genetic diversity and population structure among 157 indigenous bermudagrass genotypes from 20 provinces in China. The application of 26 SRAP primer pairs produced 340 bands, of which 328 (96.58%) were polymorphic. The polymorphic information content (PIC) ranged from 0.36 to 0.49 with a mean of 0.44. Genetic distance coefficients among accessions ranged from 0.04 to 0.61, with an average of 0.32. The results of STRUCTURE analysis suggested that 157 bermudagrass accessions can be grouped into three subpopulations. Moreover, according to clustering based on the unweighted pair-group method of arithmetic averages (UPGMA), accessions were divided into three major clusters. The UPGMA dendrogram revealed that accessions from identical or adjacent areas were generally, but not entirely, clustered into the same cluster. Comparison of the UPGMA dendrogram and the Bayesian STRUCTURE analysis showed general agreement between the population subdivisions and the genetic relationships among accessions. Principal coordinate analysis (PCoA) with SRAP markers revealed a similar grouping of accessions to the UPGMA dendrogram and STRUCTUE analysis. Analysis of molecular variance (AMOVA) indicated that 18% of total molecular variance was attributed to diversity among subpopulations, while 82% of variance was associated with differences within subpopulations. Our study represents the most comprehensive investigation of the genetic diversity and population structure of bermudagrass in China to date, and provides valuable information for the germplasm collection, genetic improvement, and systematic utilization of bermudagrass. PMID:28493962

A microtremor survey to define the subsoil structure in a mud volcano areas

NASA Astrophysics Data System (ADS)

Panzera, Francesco; D'Amico, Sebastiano; Lupi, Matteo; Karyono, Karyono; Mazzini, Adriano

2017-04-01

Mud erupting systems have been observed and studied in different localities on the planet. They are characterized by emissions of fluids and fragmented sedimentary rocks creating large structures with different morphologies. This is mainly due to the presence of clay-bearing strata that can be buoyant in the surrounding regions and over-pressured fluids that facilitate the formation of diapirs through sedimentary rocks. In this study, we investigate the Lusi mud erupting system mainly by using ambient vibration methods. In particular, thickness of the sediments and the body wave velocities have been investigated. Results are integrated with gravimetry and electrical resistivity data in order to locate the main geological discontinuities in the area as well as to reconstruct a 3D model of the buried structure. The approach commonly used for this type of studies is based on the ratio of the horizontal to vertical components of ground motion (HVSR) and on passive array techniques. The HVSR generally enables to recognize peaks that point out to the fundamental frequency of the site, which usually fit quite well the theoretical resonance curves. The combination of HVSR and shear wave velocity, coming from passive array techniques, enables to collect valuable information about the subsurface structures. Here we present new data collected at the mud volcano and sedimentary hosted hydrothermal system sites in order to investigate the depths of the main discontinuities and of the hypothesized hydrocarbon reservoirs. We present the case study of Salse di Nirano (northen Italy), Salinelle (Mt. Etna, Sicily) and Lusi hydrothermal systems (Indonesia). Our results indicate that the ambient vibrations study approach represents a swift and simplified methods that provides quick information on the shallow subsoil structure of the investigated areas.

Brain structures and functional connectivity associated with individual differences in Internet tendency in healthy young adults.

PubMed

Li, Weiwei; Li, Yadan; Yang, Wenjing; Zhang, Qinglin; Wei, Dongtao; Li, Wenfu; Hitchman, Glenn; Qiu, Jiang

2015-04-01

Internet addiction (IA) incurs significant social and financial costs in the form of physical side-effects, academic and occupational impairment, and serious relationship problems. The majority of previous studies on Internet addiction disorders (IAD) have focused on structural and functional abnormalities, while few studies have simultaneously investigated the structural and functional brain alterations underlying individual differences in IA tendencies measured by questionnaires in a healthy sample. Here we combined structural (regional gray matter volume, rGMV) and functional (resting-state functional connectivity, rsFC) information to explore the neural mechanisms underlying IAT in a large sample of 260 healthy young adults. The results showed that IAT scores were significantly and positively correlated with rGMV in the right dorsolateral prefrontal cortex (DLPFC, one key node of the cognitive control network, CCN), which might reflect reduced functioning of inhibitory control. More interestingly, decreased anticorrelations between the right DLPFC and the medial prefrontal cortex/rostral anterior cingulate cortex (mPFC/rACC, one key node of the default mode network, DMN) were associated with higher IAT scores, which might be associated with reduced efficiency of the CCN and DMN (e.g., diminished cognitive control and self-monitoring). Furthermore, the Stroop interference effect was positively associated with the volume of the DLPFC and with the IA scores, as well as with the connectivity between DLPFC and mPFC, which further indicated that rGMV variations in the DLPFC and decreased anticonnections between the DLPFC and mPFC may reflect addiction-related reduced inhibitory control and cognitive efficiency. These findings suggest the combination of structural and functional information can provide a valuable basis for further understanding of the mechanisms and pathogenesis of IA. Copyright © 2015 Elsevier Ltd. All rights reserved.

COM5/443: Health Portals, Search Engines and Intranets: Making order of the chaos - A review article

PubMed Central

Maini, P

1999-01-01

Effective use of technology has led to medical advances that have not only extended life expectancy, but also fuelled an increasingly well informed public's desires to expect more and more from today's healthcare providers. A phenomenal amount of medical information is now present, facilitated by the virtually unrestricted ability to publish on the Internet. The WWW grows by roughly a million pages per day with a significant number devoted to some element of healthcare. As a consequence of the web's rapid, chaotic growth, the resulting network of information lacks organisation and structure and the quest for a method of finding relevant and reliable information quickly is spawning the growth of the Internet Portal Sites. The use of intranets confers some degree of organisation, allowing for structured growth of an organisation's web site but the majority of sites are not sheltered within an intranet. Millions of dollars are being invested in researching the technologies powering search engines and well designed portals, in the hope of imposing some kind of order on the existing chaos. The winner will most likely reap huge financial rewards as advertisers climb on board, hoping to gain massive exposure and the public will undoubtedly gain from relevant and timely answers to their searches and queries. Information is a valuable commodity, but the true value is seen only when it is organised into an accessible and useable form. The coming of age of the Internet has heralded radical changes in the fabric and economics of healthcare and as a consequence our expectations from professionals involved in this industry are greatly increased. Although significant challenges need to be overcome, there are huge benefits to be gained for consumers, although it remains to be seen whether the world becomes a more healthy place.

The use of semi-structured interviews for collection of qualitative and quantitative data in hydrological studies

NASA Astrophysics Data System (ADS)

O'Keeffe, Jimmy; Buytaert, Wouter; Mijic, Ana; Brozovic, Nicholas

2015-04-01

To build an accurate, robust understanding of the environment, it is important to not only collect information describing its physical characteristics, but also the drivers which influence it. As environmental change, from increasing CO2 levels to decreasing water levels, is often heavily influenced by human activity, gathering information on anthropogenic as well as environmental variables is extremely important. This can mean collecting qualitative, as well as quantitative information. In reality studies are often bound by financial and time constraints, limiting the depth and detail of the research. It is up to the researcher to determine what the best methodology to answer the research questions is likely to be. Here we present a methodology of collecting qualitative and quantitative information in tandem for hydrological studies through the use of semi-structured interviews. This is applied to a case study in two districts of Uttar Pradesh, North India, one of the most intensely irrigated areas of the world. Here, decreasing water levels exacerbated by unchecked water abstraction, an expanding population and government subsidies, have put the long term resilience of the farming population in doubt. Through random selection of study locations, combined with convenience sampling of the participants therein, we show how the data collected can provide valuable insight into the drivers which have led to the current water scenario. We also show how reliable quantitative information can, using the same methodology, be effectively and efficiently extracted for modelling purposes, which along with developing an understanding of the characteristics of the environment is vital in coming up with realistic and sustainable solutions for water resource management in the future.

Statistics of high-level scene context.

PubMed

Greene, Michelle R

2013-01-01

CONTEXT IS CRITICAL FOR RECOGNIZING ENVIRONMENTS AND FOR SEARCHING FOR OBJECTS WITHIN THEM: contextual associations have been shown to modulate reaction time and object recognition accuracy, as well as influence the distribution of eye movements and patterns of brain activations. However, we have not yet systematically quantified the relationships between objects and their scene environments. Here I seek to fill this gap by providing descriptive statistics of object-scene relationships. A total of 48, 167 objects were hand-labeled in 3499 scenes using the LabelMe tool (Russell et al., 2008). From these data, I computed a variety of descriptive statistics at three different levels of analysis: the ensemble statistics that describe the density and spatial distribution of unnamed "things" in the scene; the bag of words level where scenes are described by the list of objects contained within them; and the structural level where the spatial distribution and relationships between the objects are measured. The utility of each level of description for scene categorization was assessed through the use of linear classifiers, and the plausibility of each level for modeling human scene categorization is discussed. Of the three levels, ensemble statistics were found to be the most informative (per feature), and also best explained human patterns of categorization errors. Although a bag of words classifier had similar performance to human observers, it had a markedly different pattern of errors. However, certain objects are more useful than others, and ceiling classification performance could be achieved using only the 64 most informative objects. As object location tends not to vary as a function of category, structural information provided little additional information. Additionally, these data provide valuable information on natural scene redundancy that can be exploited for machine vision, and can help the visual cognition community to design experiments guided by statistics rather than intuition.

Development of constraint-based system-level models of microbial metabolism.

PubMed

Navid, Ali

2012-01-01

Genome-scale models of metabolism are valuable tools for using genomic information to predict microbial phenotypes. System-level mathematical models of metabolic networks have been developed for a number of microbes and have been used to gain new insights into the biochemical conversions that occur within organisms and permit their survival and proliferation. Utilizing these models, computational biologists can (1) examine network structures, (2) predict metabolic capabilities and resolve unexplained experimental observations, (3) generate and test new hypotheses, (4) assess the nutritional requirements of the organism and approximate its environmental niche, (5) identify missing enzymatic functions in the annotated genome, and (6) engineer desired metabolic capabilities in model organisms. This chapter details the protocol for developing genome-scale models of metabolism in microbes as well as tips for accelerating the model building process.

US GeoData

USGS Publications Warehouse

,

1992-01-01

US GeoData tapes are computer tapes which contain cartographic data in digital form. The 1:2,000,000-scale data are available in two forms. The graphic form can be used to generate computer-plotted maps. The content and scale of the maps can be varied to meet your needs. The topologically-structured form of US GeoData is suitable for input to geographic information systems for use in spatial analysis and geographic studies. Both forms must be used in conjunction with appropriate software. US GeoData tapes offer convenience, accuracy, flexibility, and cost effectiveness to many map users. Business, industry, and government users who are involved in network planning and analysis, transportation, demography, land use, or any activity where data can be related to, or plotted on a map will find US GeoData a valuable resource.

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

Kong, Leopold; Giang, Erick; Nieusma, Travis

Hepatitis C virus (HCV), a Hepacivirus, is a major cause of viral hepatitis, liver cirrhosis, and hepatocellular carcinoma. HCV envelope glycoproteins E1 and E2 mediate fusion and entry into host cells and are the primary targets of the humoral immune response. The crystal structure of the E2 core bound to broadly neutralizing antibody AR3C at 2.65 angstroms reveals a compact architecture composed of a central immunoglobulin-fold β sandwich flanked by two additional protein layers. The CD81 receptor binding site was identified by electron microscopy and site-directed mutagenesis and overlaps with the AR3C epitope. The x-ray and electron microscopy E2 structuresmore » differ markedly from predictions of an extended, three-domain, class II fusion protein fold and therefore provide valuable information for HCV drug and vaccine design.« less

31P NMR Chemical Shifts of Solvents and Products Impurities in Biomass Pretreatments

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

Li, Mi; Yoo, Chang Geun; Pu, Yunqiao

The identification of chemical impurities is crucial in elucidating the structures of biorefinery products using nuclear magnetic resonance (NMR) spectroscopic analysis. In the current biorefinery platform, contaminants derived from pretreatment solvents and decomposition byproducts may lead to misassignment of the NMR spectra of biorefinery products (e.g, lignin and bio-oils). Therefore, we investigated in this paper 54 commonly reported compounds including alcohols, carbohydrates, organic acids, aromatics, aldehydes, and ionic liquids associated with biomass pretreatment using 31P NMR. The chemical shifts of these chemicals after derivatizing with 2-chloro-4,4,5,5-tetramethyl-1,3,2-dioxaphospholane (TMDP) were provided. Finally, the 31P NMR signals of these derivatives could serve asmore » valuable and informative spectral data in characterizing lignocellulose-based compounds.« less

31P NMR Chemical Shifts of Solvents and Products Impurities in Biomass Pretreatments

DOE PAGES

Li, Mi; Yoo, Chang Geun; Pu, Yunqiao; ...

2017-12-05

The identification of chemical impurities is crucial in elucidating the structures of biorefinery products using nuclear magnetic resonance (NMR) spectroscopic analysis. In the current biorefinery platform, contaminants derived from pretreatment solvents and decomposition byproducts may lead to misassignment of the NMR spectra of biorefinery products (e.g, lignin and bio-oils). Therefore, we investigated in this paper 54 commonly reported compounds including alcohols, carbohydrates, organic acids, aromatics, aldehydes, and ionic liquids associated with biomass pretreatment using 31P NMR. The chemical shifts of these chemicals after derivatizing with 2-chloro-4,4,5,5-tetramethyl-1,3,2-dioxaphospholane (TMDP) were provided. Finally, the 31P NMR signals of these derivatives could serve asmore » valuable and informative spectral data in characterizing lignocellulose-based compounds.« less

In Silico Analysis for the Study of Botulinum Toxin Structure

NASA Astrophysics Data System (ADS)

Suzuki, Tomonori; Miyazaki, Satoru

2010-01-01

Protein-protein interactions play many important roles in biological function. Knowledge of protein-protein complex structure is required for understanding the function. The determination of protein-protein complex structure by experimental studies remains difficult, therefore computational prediction of protein structures by structure modeling and docking studies is valuable method. In addition, MD simulation is also one of the most popular methods for protein structure modeling and characteristics. Here, we attempt to predict protein-protein complex structure and property using some of bioinformatic methods, and we focus botulinum toxin complex as target structure.

A structural SVM approach for reference parsing.

PubMed

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

2011-06-09

Automated extraction of bibliographic data, such as article titles, author names, abstracts, and references is essential to the affordable creation of large citation databases. References, typically appearing at the end of journal articles, can also provide valuable information for extracting other bibliographic data. Therefore, parsing individual reference to extract author, title, journal, year, etc. is sometimes a necessary preprocessing step in building citation-indexing systems. The regular structure in references enables us to consider reference parsing a sequence learning problem and to study structural Support Vector Machine (structural SVM), a newly developed structured learning algorithm on parsing references. In this study, we implemented structural SVM and used two types of contextual features to compare structural SVM with conventional SVM. Both methods achieve above 98% token classification accuracy and above 95% overall chunk-level accuracy for reference parsing. We also compared SVM and structural SVM to Conditional Random Field (CRF). The experimental results show that structural SVM and CRF achieve similar accuracies at token- and chunk-levels. When only basic observation features are used for each token, structural SVM achieves higher performance compared to SVM since it utilizes the contextual label features. However, when the contextual observation features from neighboring tokens are combined, SVM performance improves greatly, and is close to that of structural SVM after adding the second order contextual observation features. The comparison of these two methods with CRF using the same set of binary features show that both structural SVM and CRF perform better than SVM, indicating their stronger sequence learning ability in reference parsing.

Effects of power-line construction on wetland vegetation in Massachusetts, USA

NASA Astrophysics Data System (ADS)

Nickerson, Norton H.; Dobberteen, Ross A.; Jarman, Nancy M.

1989-07-01

Utility rights-of-way corridors through wetland areas generate long-term impacts from construction activities to these valuable ecosystems. Changes to and recovery of the vegetation communities of a cattail marsh, wooded swamp, and shrub/bog wetland were documented through measurements made each growing season for two years prior, five years following, and again on the tenth year after construction of a 345-kV transmission line. While both the cattail marsh and wooded swamp recovered within a few years, measures of plant community composition in the shrub/bog wetland were still lower, compared to controls, after ten years. Long-term investigations such as the one reported here help decrease uncertainty and provide valuable information for future decision making regarding construction of power utility lines through valuable and dwindling wetland resources.

Structure and function based design of Plasmodium-selective proteasome inhibitors

PubMed Central

Li, Hao; O'Donoghue, Anthony J.; van der Linden, Wouter A.; Xie, Stanley C.; Yoo, Euna; Foe, Ian T.; Tilley, Leann; Craik, Charles S.; da Fonseca, Paula C. A.; Bogyo, Matthew

2016-01-01

The proteasome is a multi-component protease complex responsible for regulating key processes such as the cell cycle and antigen presentation1. Compounds that target the proteasome are potentially valuable tools for the treatment of pathogens that depend on proteasome function for survival and replication. In particular, proteasome inhibitors have been shown to be toxic for the malaria parasite Plasmodium falciparum at all stages of its life cycle2-5. Most compounds that have been tested against the parasite also inhibit the mammalian proteasome resulting in toxicity that precludes their use as therapeutic agents2,6. Therefore, better definition of the substrate specificity and structural properties of the Plasmodium proteasome could enable the development of compounds with sufficient selectivity to allow their use as anti-malarial agents. To accomplish this goal, we used a substrate profiling method to uncover differences in the specificities of the human and P. falciparum proteasome. We designed inhibitors based on amino acid preferences specific to the parasite proteasome, and found that they preferentially inhibit the β 2 subunit. We determined the structure of the P. falciparum 20S proteasome bound to the inhibitor using cryo-electron microscopy (cryo-EM) and single particle analysis, to a resolution of 3.6 Å. These data reveal the unusually open P. falciparum β2 active site and provide valuable information regarding active site architecture that can be used to further refine inhibitor design. Furthermore, consistent with the recent finding that the proteasome is important for stress pathways associated with resistance of artemisinin (ART) family anti-malarials7,8, we observed growth inhibition synergism with low doses of this β 2 selective inhibitor in ART sensitive and resistant parasites. Finally, we demonstrated that a parasite selective inhibitor could be used to attenuate parasite growth in vivo without significant toxicity to the host. Thus, the Plasmodium proteasome is a chemically tractable target that could be exploited by next generation anti-malarial agents. PMID:26863983

Structure- and function-based design of Plasmodium-selective proteasome inhibitors.

PubMed

Li, Hao; O'Donoghue, Anthony J; van der Linden, Wouter A; Xie, Stanley C; Yoo, Euna; Foe, Ian T; Tilley, Leann; Craik, Charles S; da Fonseca, Paula C A; Bogyo, Matthew

2016-02-11

The proteasome is a multi-component protease complex responsible for regulating key processes such as the cell cycle and antigen presentation. Compounds that target the proteasome are potentially valuable tools for the treatment of pathogens that depend on proteasome function for survival and replication. In particular, proteasome inhibitors have been shown to be toxic for the malaria parasite Plasmodium falciparum at all stages of its life cycle. Most compounds that have been tested against the parasite also inhibit the mammalian proteasome, resulting in toxicity that precludes their use as therapeutic agents. Therefore, better definition of the substrate specificity and structural properties of the Plasmodium proteasome could enable the development of compounds with sufficient selectivity to allow their use as anti-malarial agents. To accomplish this goal, here we use a substrate profiling method to uncover differences in the specificities of the human and P. falciparum proteasome. We design inhibitors based on amino-acid preferences specific to the parasite proteasome, and find that they preferentially inhibit the β2-subunit. We determine the structure of the P. falciparum 20S proteasome bound to the inhibitor using cryo-electron microscopy and single-particle analysis, to a resolution of 3.6 Å. These data reveal the unusually open P. falciparum β2 active site and provide valuable information about active-site architecture that can be used to further refine inhibitor design. Furthermore, consistent with the recent finding that the proteasome is important for stress pathways associated with resistance of artemisinin family anti-malarials, we observe growth inhibition synergism with low doses of this β2-selective inhibitor in artemisinin-sensitive and -resistant parasites. Finally, we demonstrate that a parasite-selective inhibitor could be used to attenuate parasite growth in vivo without appreciable toxicity to the host. Thus, the Plasmodium proteasome is a chemically tractable target that could be exploited by next-generation anti-malarial agents.

Structure and composition of insulin fibril surfaces probed by TERS

PubMed Central

Kurouski, Dmitry; Deckert-Gaudig, Tanja; Deckert, Volker; Lednev, Igor K.

2012-01-01

Amyloid fibrils associated with many neurodegenerative diseases are the most intriguing targets of modern structural biology. Significant knowledge has been accumulated about the morphology and fibril-core structure recently. However, no conventional methods could probe the fibril surface despite its significant role in the biological activity. Tip-enhanced Raman spectroscopy (TERS) offers a unique opportunity to characterize the surface structure of an individual fibril due to a high depth and lateral spatial resolution of the method in the nanometer range. Here, TERS is utilized for characterizing the secondary structure and amino acid residue composition of the surface of insulin fibrils. It was found that the surface is strongly heterogeneous and consists of clusters with various protein conformations. More than 30% of the fibril surface is dominated by β-sheet secondary structure, further developing Dobson’s model of amyloid fibrils (Jimenez et al. Proc. Natl. Acad. Sci. USA 2002). The propensity of various amino acids on the fibril surface and specific surface secondary structure elements were evaluated. β-sheet areas are rich in cysteine and aromatic amino acids, such as phenylalanine and tyrosine, whereas proline was found only in α-helical and unordered protein clusters. In addition, we showed that carboxyl, amino and imino groups are nearly equally distributed over β-sheet and α-helix/unordered regions. Overall, this study provides valuable new information about the structure and composition of the insulin fibril surface and demonstrates the power of TERS for fibril characterization. PMID:22813355

Variation Principles and Applications in the Study of Cell Structure and Aging

NASA Technical Reports Server (NTRS)

Economos, Angelos C.; Miquel, Jaime; Ballard, Ralph C.; Johnson, John E., Jr.

1981-01-01

In this report we have attempted to show that "some reality lies concealed in biological variation". This "reality" has its principles, laws, mechanisms, and rules, only a few of which we have sketched. A related idea we pursued was that important information may be lost in the process of ignoring frequency distributions of physiological variables (as is customary in experimental physiology and gerontology). We suggested that it may be advantageous to expand one's "statistical field of vision" beyond simple averages +/- standard deviations. Indeed, frequency distribution analysis may make visible some hidden information not evident from a simple qualitative analysis, particularly when the effect of some external factor or condition (e.g., aging, dietary chemicals) is being investigated. This was clearly illustrated by the application of distribution analysis in the study of variation in mouse liver cellular and fine structure, and may be true of fine structural studies in general. In living systems, structure and function interact in a dynamic way; they are "inseparable," unlike in technological systems or machines. Changes in fine structure therefore reflect changes in function. If such changes do not exceed a certain physiologic range, a quantitative analysis of structure will provide valuable information on quantitative changes in function that may not be possible or easy to measure directly. Because there is a large inherent variation in fine structure of cells in a given organ of an individual and among individuals, changes in fine structure can be analyzed only by studying frequency distribution curves of various structural characteristics (dimensions). Simple averages +/- S.D. do not in general reveal all information on the effect of a certain factor, because often this effect is not uniform; on the contrary, this will be apparent from distribution analysis because the form of the curves will be affected. We have also attempted to show in this chapter that similar general statistical principles and mechanisms may be operative in biological and technological systems. Despite the common belief that most biological and technological characteristics of interest have a symmetric bell-shaped (normal or Gaussian) distribution, we have shown that more often than not, distributions tend to be asymmetric and often resemble a so-called log-normal distribution. We saw that at least three general mechanisms may be operative, i.e., nonadditivity of influencing factors, competition among individuals for a common resource, and existence of an "optimum" value for a studied characteristic; more such mechanisms could exist.

Applying landscape genomic tools to forest management and restoration of Hawaiian koa (Acacia koa) in a changing environment.

PubMed

Gugger, Paul F; Liang, Christina T; Sork, Victoria L; Hodgskiss, Paul; Wright, Jessica W

2018-02-01

Identifying and quantifying the importance of environmental variables in structuring population genetic variation can help inform management decisions for conservation, restoration, or reforestation purposes, in both current and future environmental conditions. Landscape genomics offers a powerful approach for understanding the environmental factors that currently associate with genetic variation, and given those associations, where populations may be most vulnerable under future environmental change. Here, we applied genotyping by sequencing to generate over 11,000 single nucleotide polymorphisms from 311 trees and then used nonlinear, multivariate environmental association methods to examine spatial genetic structure and its association with environmental variation in an ecologically and economically important tree species endemic to Hawaii, Acacia koa . Admixture and principal components analyses showed that trees from different islands are genetically distinct in general, with the exception of some genotypes that match other islands, likely as the result of recent translocations. Gradient forest and generalized dissimilarity models both revealed a strong association between genetic structure and mean annual rainfall. Utilizing a model for projected future climate on the island of Hawaii, we show that predicted changes in rainfall patterns may result in genetic offset, such that trees no longer may be genetically matched to their environment. These findings indicate that knowledge of current and future rainfall gradients can provide valuable information for the conservation of existing populations and also help refine seed transfer guidelines for reforestation or replanting of koa throughout the state.

A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins.

PubMed

Spyrakis, Francesca; Benedetti, Paolo; Decherchi, Sergio; Rocchia, Walter; Cavalli, Andrea; Alcaro, Stefano; Ortuso, Francesco; Baroni, Massimo; Cruciani, Gabriele

2015-10-26

The importance of taking into account protein flexibility in drug design and virtual ligand screening (VS) has been widely debated in the literature, and molecular dynamics (MD) has been recognized as one of the most powerful tools for investigating intrinsic protein dynamics. Nevertheless, deciphering the amount of information hidden in MD simulations and recognizing a significant minimal set of states to be used in virtual screening experiments can be quite complicated. Here we present an integrated MD-FLAP (molecular dynamics-fingerprints for ligand and proteins) approach, comprising a pipeline of molecular dynamics, clustering and linear discriminant analysis, for enhancing accuracy and efficacy in VS campaigns. We first extracted a limited number of representative structures from tens of nanoseconds of MD trajectories by means of the k-medoids clustering algorithm as implemented in the BiKi Life Science Suite ( http://www.bikitech.com [accessed July 21, 2015]). Then, instead of applying arbitrary selection criteria, that is, RMSD, pharmacophore properties, or enrichment performances, we allowed the linear discriminant analysis algorithm implemented in FLAP ( http://www.moldiscovery.com [accessed July 21, 2015]) to automatically choose the best performing conformational states among medoids and X-ray structures. Retrospective virtual screenings confirmed that ensemble receptor protocols outperform single rigid receptor approaches, proved that computationally generated conformations comprise the same quantity/quality of information included in X-ray structures, and pointed to the MD-FLAP approach as a valuable tool for improving VS performances.

Mechanism for controlling the monomer-dimer conversion of SARS coronavirus main protease.

PubMed

Wu, Cheng Guo; Cheng, Shu Chun; Chen, Shiang Chuan; Li, Juo Yan; Fang, Yi Hsuan; Chen, Yau Hung; Chou, Chi Yuan

2013-05-01

The Severe acute respiratory syndrome coronavirus (SARS-CoV) main protease (M(pro)) cleaves two virion polyproteins (pp1a and pp1ab); this essential process represents an attractive target for the development of anti-SARS drugs. The functional unit of M(pro) is a homodimer and each subunit contains a His41/Cys145 catalytic dyad. Large amounts of biochemical and structural information are available on M(pro); nevertheless, the mechanism by which monomeric M(pro) is converted into a dimer during maturation still remains poorly understood. Previous studies have suggested that a C-terminal residue, Arg298, interacts with Ser123 of the other monomer in the dimer, and mutation of Arg298 results in a monomeric structure with a collapsed substrate-binding pocket. Interestingly, the R298A mutant of M(pro) shows a reversible substrate-induced dimerization that is essential for catalysis. Here, the conformational change that occurs during substrate-induced dimerization is delineated by X-ray crystallography. A dimer with a mutual orientation of the monomers that differs from that of the wild-type protease is present in the asymmetric unit. The presence of a complete substrate-binding pocket and oxyanion hole in both protomers suggests that they are both catalytically active, while the two domain IIIs show minor reorganization. This structural information offers valuable insights into the molecular mechanism associated with substrate-induced dimerization and has important implications with respect to the maturation of the enzyme.

Modeling α- and β-diversity in a tropical forest from remotely sensed and spatial data

NASA Astrophysics Data System (ADS)

Hernández-Stefanoni, J. Luis; Gallardo-Cruz, J. Alberto; Meave, Jorge A.; Rocchini, Duccio; Bello-Pineda, Javier; López-Martínez, J. Omar

2012-10-01

Comprehensive information on species distribution and species composition patterns of plant communities is required for effective conservation and management of biodiversity. Remote sensing offers an inexpensive means of attaining complete spatial coverage for large areas, at regular time intervals, and can therefore be extremely useful for estimating both species richness and spatial variation of species composition (α- and β-diversity). An essential step to map such attributes is to identify and understand their main drivers. We used remotely sensed data as a surrogate of plant productivity and habitat structure variables for explaining α- and β-diversity, and evaluated the relative roles of productivity-habitat structure and spatial variables in explaining observed patterns of α- and β-diversity by using a Principal Coordinates of Neighbor Matrices analysis. We also examined the relationship between remotely sensed and field data, in order to map α- and β-diversity at the landscape-level in the Yucatan Peninsula, using a regression kriging procedure. These two procedures integrate the relationship of species richness and spatial species turnover both with remotely sensed data and spatial structure. The empirical models so obtained can be used to predict species richness and variation in species composition, and they can be regarded as valuable tools not only for identifying areas with high local species richness (α-diversity), but also areas with high species turnover (β-diversity). Ultimately, information obtained in this way can help maximize the number of species preserved in a landscape.

Reproduction in the endangered African wild dog: basic physiology, reproductive suppression and possible benefits of artificial insemination.

PubMed

Van den Berghe, F; Paris, D B B P; Van Soom, A; Rijsselaere, T; Van der Weyde, L; Bertschinger, H J; Paris, M C J

2012-07-01

The African wild dog (Lycaon pictus) is an endangered exotic canid with less than 5500 animals remaining in the wild. Despite numerous strategies to conserve this species, numbers of free-living animals are in decline. It is a highly social species with a complex pack structure: separate male and female dominant hierarchies with, typically, participation of subdominant adults in the rearing of the dominant breeding pairs' pups. Basic reproductive knowledge is largely missing in this species, with only limited information available on the profile of reproductive hormones, based on non-invasive endocrine monitoring. The dominant or alpha male and female are reproductively active and the subdominants are generally reproductively suppressed. However, the occasional production of litters by subdominant females and evidence of multiple paternity within litters suggests that fertility of subordinates is not completely inhibited. In this respect, there are still considerable gaps in our knowledge about the mechanisms governing reproduction and reproductive suppression in African wild dogs, particularly the influence of dominance and pack structure on both male and female fertility. Given concerns over the long-term survival of this species, further research in this area is essential to provide valuable information for their captive breeding and conservation. Reproductive information can also be applied to the development of Assisted Reproductive Techniques for this species; the utility of which in African wild dog conservation is also discussed. Copyright © 2012 Elsevier B.V. All rights reserved.

Leveraging natural dynamical structures to explore multi-body systems

NASA Astrophysics Data System (ADS)

Bosanac, Natasha

Multi-body systems have become the target of an increasing number of mission concepts and observations, supplying further information about the composition, origin and dynamical environment of bodies within the solar system and beyond. In many of these scenarios, identification and characterization of the particular solutions that exist in a circular restricted three-body model is valuable. This insight into the underlying natural dynamical structures is achieved via the application of dynamical systems techniques. One application of such analysis is trajectory design for CubeSats, which are intended to explore cislunar space and other planetary systems. These increasingly complex mission objectives necessitate innovative trajectory design strategies for spacecraft within our solar system, as well as the capability for rapid and well-informed redesign. Accordingly, a trajectory design framework is constructed using dynamical systems techniques and demonstrated for the Lunar IceCube mission. An additional application explored in this investigation involves the motion of an exoplanet near a binary star system. Due to the strong gravitational field near a binary star, physicists have previously leveraged these systems as testbeds for examining the validity of gravitational and relativistic theories. In this investigation, a preliminary analysis into the effect of an additional three-body interaction on the dynamical environment near a large mass ratio binary system is conducted. As demonstrated through both of these sample applications, identification and characterization of the natural particular solutions that exist within a multi-body system supports a well-informed and guided analysis.

Fragmentation study of iridoid glucosides through positive and negative electrospray ionization, collision-induced dissociation and tandem mass spectrometry.

PubMed

Es-Safi, Nour-Eddine; Kerhoas, Lucien; Ducrot, Paul-Henri

2007-01-01

Mass spectrometric methodology based on the combined use of positive and negative electrospray ionization, collision-induced dissociation (CID) and tandem mass spectrometry (MS/MS) has been applied to the mass spectral study of a series of six naturally occurring iridoids through in-source fragmentation of the protonated [M+H]+, deprotonated [M--H]- and sodiated [M+Na]+ ions. This led to the unambiguous determination of the molecular masses of the studied compounds and allowed CID spectra of the molecular ions to be obtained. Valuable structural information regarding the nature of both the glycoside and the aglycone moiety was thus obtained. Glycosidic cleavage and ring cleavages of both aglycone and sugar moieties were the major fragmentation pathways observed during CID, where the losses of small molecules, the cinnamoyl and the cinnamate parts were also observed. The formation of the ionized aglycones, sugars and their product ions was thus obtained giving information on their basic skeleton. The protonated, i.e. [M+H]+ and deprotonated [M--H]-, ions were found to fragment mainly by glycosidic cleavages. MS/MS spectra of the [M+Na]+ ions gave complementary information for the structural characterization of the studied compounds. Unlike the dissociation of protonated molecular ions, that of sodiated molecules also provided sodiated sugar fragments where the C0+ fragment corresponding to the glucose ion was obtained as base peak for all the studied compounds. Copyright (c) 2007 John Wiley & Sons, Ltd.

IMPACT web portal: oncology database integrating molecular profiles with actionable therapeutics.

PubMed

Hintzsche, Jennifer D; Yoo, Minjae; Kim, Jihye; Amato, Carol M; Robinson, William A; Tan, Aik Choon

2018-04-20

With the advancement of next generation sequencing technology, researchers are now able to identify important variants and structural changes in DNA and RNA in cancer patient samples. With this information, we can now correlate specific variants and/or structural changes with actionable therapeutics known to inhibit these variants. We introduce the creation of the IMPACT Web Portal, a new online resource that connects molecular profiles of tumors to approved drugs, investigational therapeutics and pharmacogenetics associated drugs. IMPACT Web Portal contains a total of 776 drugs connected to 1326 target genes and 435 target variants, fusion, and copy number alterations. The online IMPACT Web Portal allows users to search for various genetic alterations and connects them to three levels of actionable therapeutics. The results are categorized into 3 levels: Level 1 contains approved drugs separated into two groups; Level 1A contains approved drugs with variant specific information while Level 1B contains approved drugs with gene level information. Level 2 contains drugs currently in oncology clinical trials. Level 3 provides pharmacogenetic associations between approved drugs and genes. IMPACT Web Portal allows for sequencing data to be linked to actionable therapeutics for translational and drug repurposing research. The IMPACT Web Portal online resource allows users to query genes and variants to approved and investigational drugs. We envision that this resource will be a valuable database for personalized medicine and drug repurposing. IMPACT Web Portal is freely available for non-commercial use at http://tanlab.ucdenver.edu/IMPACT .

Facile fabrication of nanofluidic diode membranes using anodic aluminium oxide

NASA Astrophysics Data System (ADS)

Wu, Songmei; Wildhaber, Fabien; Vazquez-Mena, Oscar; Bertsch, Arnaud; Brugger, Juergen; Renaud, Philippe

2012-08-01

Active control of ion transport plays important roles in chemical and biological analytical processes. Nanofluidic systems hold the promise for such control through electrostatic interaction between ions and channel surfaces. Most existing experiments rely on planar geometry where the nanochannels are generally very long and shallow with large aspect ratios. Based on this configuration the concepts of nanofluidic gating and rectification have been successfully demonstrated. However, device minimization and throughput scaling remain significant challenges. We report here an innovative and facile realization of hetero-structured Al2O3/SiO2 (Si) nanopore array membranes by using pattern transfer of self-organized nanopore structures of anodic aluminum oxide (AAO). Thanks to the opposite surface charge states of Al2O3 (positive) and SiO2 (negative), the membrane exhibits clear rectification of ion current in electrolyte solutions with very low aspect ratios compared to previous approaches. Our hetero-structured nanopore arrays provide a valuable platform for high throughput applications such as molecular separation, chemical processors and energy conversion.Active control of ion transport plays important roles in chemical and biological analytical processes. Nanofluidic systems hold the promise for such control through electrostatic interaction between ions and channel surfaces. Most existing experiments rely on planar geometry where the nanochannels are generally very long and shallow with large aspect ratios. Based on this configuration the concepts of nanofluidic gating and rectification have been successfully demonstrated. However, device minimization and throughput scaling remain significant challenges. We report here an innovative and facile realization of hetero-structured Al2O3/SiO2 (Si) nanopore array membranes by using pattern transfer of self-organized nanopore structures of anodic aluminum oxide (AAO). Thanks to the opposite surface charge states of Al2O3 (positive) and SiO2 (negative), the membrane exhibits clear rectification of ion current in electrolyte solutions with very low aspect ratios compared to previous approaches. Our hetero-structured nanopore arrays provide a valuable platform for high throughput applications such as molecular separation, chemical processors and energy conversion. Electronic supplementary information (ESI) available: Pattern transfer of local AAO mask into Si layers of different thickness; characterization of the Ag/AgCl electrodes and the cell constant; control experiments of mono-charged nanopore membranes; and simulation of ionic transport in nanofluidic diodes. See DOI: 10.1039/c2nr31243c

R&D Characteristics and Organizational Structure: Case Studies of University-Industry Research Centers

ERIC Educational Resources Information Center

Hart, Maureen McArthur

2013-01-01

Within the past few decades, university-industry research centers have been developed in large numbers and emphasized as a valuable policy tool for innovation. Yet little is known about the heterogeneity of organizational structure within these centers, which has implications regarding policy for and management of these centers. This dissertation…

Genetic homogeneity in Juglans nigra(Juglanaceae) at nuclear microsatellites

Treesearch

Erin R. Victory; Jeffrey C. Glaubitz; Olin E., Jr. Rhodes; Keith E. Woeste

2006-01-01

Broad-scale studies of genetic structure and diversity are indicative of the recent evolutionary history of a species and are relevant to conservation efforts. We have estimated current levels of genetic diversity and population structure for black walnut (Juglans nigra L.), a highly valuable timber species, in the central hardwood region of the...

Case Study: The Transfer of Tacit Knowledge from Community College Full-Time to Adjunct Faculty

ERIC Educational Resources Information Center

Guzzo, Linda R.

2013-01-01

Knowledge is a valuable resource that fosters innovation and growth in organizations. There are two forms of knowledge: explicit knowledge or documented information and tacit knowledge or undocumented information which resides in individuals' minds. There is heightened interest in knowledge management and specifically the transfer of tacit…

The Mentor inside You

ERIC Educational Resources Information Center

Kerlin, Christine

2016-01-01

Mentoring occurs in formal and informal ways. While formal mentoring programs are valuable, the majority of people are likely to have opportunities for informal mentoring in their workplace and in their communities. The author makes the point that mentors are all around us, and each of us may have the capacity to mentor or to be mentored, whether…

The Value of School Librarian Support in the Digital World

ERIC Educational Resources Information Center

Ballew, Linda M.

2014-01-01

The mission of school librarians in the digital age of information gathering and messaging has not undergone any real change of focus. Even though the tools and methods available for accessing information have significantly altered the way people now use library services, school libraries remain a constant place to make valuable discoveries. The…

76 FR 77236 - Proposed Information Collection Activity; Comment Request

Federal Register 2010, 2011, 2012, 2013, 2014

2011-12-12

... provide valuable information on the effects of these programs on parents and children. This includes... time of the child's first birthday. These data will include a one-hour interview with the parent and 30-minutes of observed interactions between the parent and child. This notice does not seek comment on these...

Surveillance in the Information Age: Text Quantification, Anomaly Detection, and Empirical Evaluation

ERIC Educational Resources Information Center

Lu, Hsin-Min

2010-01-01

Deep penetration of personal computers, data communication networks, and the Internet has created a massive platform for data collection, dissemination, storage, and retrieval. Large amounts of textual data are now available at a very low cost. Valuable information, such as consumer preferences, new product developments, trends, and opportunities,…

Opt-Outs: What Is Lost When Students Do Not Test. Issue Brief

ERIC Educational Resources Information Center

Croft, Michelle

2015-01-01

Scores on annual statewide achievement tests can provide parents, students, educators, and policymakers with valuable information--but only if students participate. This issue brief provides the background about recent increases in (and efforts to expand) the number of students opting out of statewide assessments, describes the information and…

The Pursuit of Equality: Retaining Women in Information Technology

ERIC Educational Resources Information Center

Ehlert, Teresa

2017-01-01

This qualitative study employed a three-iteration classical Delphi design to determine consensus regarding retention strategies of women in the IT industry. There is a call for the information technology (IT) industry to hire and retain more women. Retaining such a valuable educated source would help fill the ever-rising need for skilled workers…

Vermont hospital's web site focuses on valuable healthcare information.

PubMed

Rees, Tom

2005-01-01

Brattleboro Memorial Hospital's web site celebrates a century of caring in the region of Brattleboro, Vt. The web site, bmhvt.org, is loaded with information, including a local links page that enables site visitors to hook up with the Brattleboro Chamber of Commerce, the Area Health Education Council, Lifeline Personal Response Service, and more.

DNA fingerprinting sets for four southern pines

Treesearch

Craig Echt; Sedley Josserand

2018-01-01

DNA markers can provide valuable genetic information for forest tree research, breeding, conservation, and restoration programs. When properly evaluated, selected sets of DNA markers can be used to efficiently get information about genetic diversity in regions, forests, or stands, or in seed lots and orchards. Selected markers also can be used to determine parentage or...

Level of Agreement between Self and Spouse in the Assessment of Personality Pathology

ERIC Educational Resources Information Center

South, Susan C.; Oltmanns, Thomas F.; Johnson, Jarrod; Turkheimer, Eric

2011-01-01

Informant reports can provide important information regarding the presence of pathological personality traits, and they can serve as useful supplements to self-report instruments. Ratings from a spouse may be a particularly valuable source of personality assessment because spouses are very well acquainted with the target person, have typically…

Communication Processes in the Field Research Interview Setting: A Case Study.

ERIC Educational Resources Information Center

Mason, Susan A.

For those involved in research of any type, the gathering of complete, relevant, and untainted information is the ultimate goal. The collection of valuable information is particularly challenging in the social sciences, which often call for qualitative field research. The effective field research interviewer must not only be knowledgeable of the…

The Necessity of Environmental Scanning Prior to Long-Range Planning Activities at Higher Education Institutions.

ERIC Educational Resources Information Center

Handy, Ty J.

Formal environmental scanning procedures can provide key administrators of higher education institutions with valuable external information regarding both the probability and impact of external trends and forces. Such information may then be used in various strategic planning stages including scenario development, institutional mission and goals…

The Big Read: Case Studies

ERIC Educational Resources Information Center

National Endowment for the Arts, 2009

2009-01-01

The Big Read evaluation included a series of 35 case studies designed to gather more in-depth information on the program's implementation and impact. The case studies gave readers a valuable first-hand look at The Big Read in context. Both formal and informal interviews, focus groups, attendance at a wide range of events--all showed how…

Microbial profiling, neural network and semantic web: an integrated information system for human pathogen risk management, prevention and surveillance in food safety

USDA-ARS?s Scientific Manuscript database

It is estimated that food-borne pathogens cause approximately 76 million cases of gastrointestinal illnesses, 325,000 hospitalizations, and 5,000 deaths in the United States annually. Genomic, proteomic, and metabolomic studies, particularly, genome sequencing projects are providing valuable inform...

Business Intelligence Applied to the ALMA Software Integration Process

NASA Astrophysics Data System (ADS)

Zambrano, M.; Recabarren, C.; González, V.; Hoffstadt, A.; Soto, R.; Shen, T.-C.

2012-09-01

Software quality assurance and planning of an astronomy project is a complex task, specially if it is a distributed collaborative project such as ALMA, where the development centers are spread across the globe. When you execute a software project there is much valuable information about this process itself that you might be able to collect. One of the ways you can receive this input is via an issue tracking system that will gather the problem reports relative to software bugs captured during the testing of the software, during the integration of the different components or even worst, problems occurred during production time. Usually, there is little time spent on analyzing them but with some multidimensional processing you can extract valuable information from them and it might help you on the long term planning and resources allocation. We present an analysis of the information collected at ALMA from a collection of key unbiased indicators. We describe here the extraction, transformation and load process and how the data was processed. The main goal is to assess a software process and get insights from this information.

Leveraging medical taxonomies to improve knowledge management within online communities of practice: The knowledge maps system.

PubMed

Stewart, Samuel Alan; Abidi, Syed Sibte Raza

2017-05-01

Online communities of practice contain a wealth of information, stored in the free text of shared communications between community members. The Knowledge Maps (KMaps) system is designed to facilitate Knowledge Translation in online communities through multi-level analyses of the shared messages of these communications. Using state-of-the-art semantic mapping technologies (Metamap) the contents of the messages shared within an online community are mapped to terms from the MeSH medical lexicon, providing a multi-level topic-specific summary of the knowledge being shared within the community. Using the inherent hierarchical structure of the lexicon important insights can be found within the community. The KMaps system was applied to two medical mailing lists, the PPML (archives from 2009-02 to 2013-02) and SURGINET (archives from 2012-01 to 2013-04), identifying 27,924 and 50,597 medical terms respectively. KMaps identified content areas where both communities found interest, specifically around Diseases, 22% and 24% of the total terms, while also identifying field-specific areas that were more popular: SURGINET expressed an interest in Anatomy (14% vs 4%) while the PPML was more interested in Drugs (19% vs 9%). At the level of the individual KMaps identified 6 PPML users and 9 SURGINET users that had noticeably more contributions to the community than their peers, and investigated their personal areas of interest. The KMaps system provides valuable insights into the structure of both communities, identifying topics of interest/shared content areas and defining content-profiles for individual community members. The system provides a valuable addition to the online KT process. Copyright © 2017 Elsevier B.V. All rights reserved.

Alpha test results for a Housing First eLearning strategy: the value of multiple qualitative methods for intervention design.

PubMed

Ahonen, Emily Q; Watson, Dennis P; Adams, Erin L; McGuire, Alan

2017-01-01

Detailed descriptions of implementation strategies are lacking, and there is a corresponding dearth of information regarding methods employed in implementation strategy development. This paper describes methods and findings related to the alpha testing of eLearning modules developed as part of the Housing First Technical Assistance and Training (HFTAT) program's development. Alpha testing is an approach for improving the quality of a product prior to beta (i.e., real world) testing with potential applications for intervention development. Ten participants in two cities tested the modules. We collected data through (1) a structured log where participants were asked to record their experiences as they worked through the modules; (2) a brief online questionnaire delivered at the end of each module; and (3) focus groups. The alpha test provided useful data related to the acceptability and feasibility of eLearning as an implementation strategy, as well as identifying a number of technical issues and bugs. Each of the qualitative methods used provided unique and valuable information. In particular, logs were the most useful for identifying technical issues, and focus groups provided high quality data regarding how the intervention could best be used as an implementation strategy. Alpha testing was a valuable step in intervention development, providing us an understanding of issues that would have been more difficult to address at a later stage of the study. As a result, we were able to improve the modules prior to pilot testing of the entire HFTAT. Researchers wishing to alpha test interventions prior to piloting should balance the unique benefits of different data collection approaches with the need to minimize burdens for themselves and participants.

Outcomes validity and reliability of the modified Rankin scale: implications for stroke clinical trials: a literature review and synthesis.

PubMed

Banks, Jamie L; Marotta, Charles A

2007-03-01

The modified Rankin scale (mRS), a clinician-reported measure of global disability, is widely applied for evaluating stroke patient outcomes and as an end point in randomized clinical trials. Extensive evidence on the validity of the mRS exists across a large but fragmented literature. As new treatments for acute ischemic stroke are submitted for agency approval, an appreciation of the mRS's attributes, specifically its relationship to other stroke evaluation scales, would be valuable for decision-makers to properly assess the impact of a new drug on treatment paradigms. The purpose of this report is to assemble and systematically assess the properties of the mRS to provide decision-makers with pertinent evaluative information. A Medline search was conducted to identify reports in the peer-reviewed medical literature (1957-2006) that provide information on the structure, validation, scoring, and psychometric properties of the mRS and its use in clinical trials. The selection of articles was based on defined criteria that included relevance, study design and use of appropriate statistical methods. Of 224 articles identified by the literature search, 50 were selected for detailed assessment. Inter-rater reliability with the mRS is moderate and improves with structured interviews (kappa 0.56 versus 0.78); strong test-re-test reliability (kappa=0.81 to 0.95) has been reported. Numerous studies demonstrate the construct validity of the mRS by its relationships to physiological indicators such as stroke type, lesion size, perfusion and neurological impairment. Convergent validity between the mRS and other disability scales is well documented. Patient comorbidities and socioeconomic factors should be considered in properly applying and interpreting the mRS. Recent analyses suggest that randomized clinical trials of acute stroke treatments may require a smaller sample size if the mRS is used as a primary end point rather than the Barthel Index. Multiple types of evidence attest to the validity and reliability of the mRS. The reported data support the view that the mRS is a valuable instrument for assessing the impact of new stroke treatments.

Studying protein structural changes based on surface plasmon resonance and surface-enhanced Raman scattering

NASA Astrophysics Data System (ADS)

Hu, Wen-Pin; Chen, Shean-Jen; Yih, Jenq-Nan; Lin, G.-Y.; Chang, Guan L.

2004-06-01

The ability to recognize the conformational changes and structural variations of a protein when immobilized in a solid surface is of great importance in a variety of applications. Surface plasmon resonance (SPR) sensing is an appropriate technique for investigating interfacial phenomena, and enables the conformational changes of proteins to be monitored through the variation in the SPR angle shift. Meanwhile, the surface-enhanced Raman scattering (SERS) system can also assist in clarifying the changes in protein structure. The present study utilizes a 1 mM CrO3 phosphate buffer solution (PBS) to induce conformational changes of human serum albumin (HSA). Monitoring the corresponding SPR angle shifts and the SPR reflectivity spectrum enables the relationships between the conformational changes of the surface-immobilized protein and the thickness and dielectric constants of the protein layer to be estimated. The experimental SPR results indicate that the Cr6+ ions cause significant conformational change of the protein. It is established that the ions are not merely absorbed into the protein as a result of electrostatic forces, but that complex protein refolding events also take place. Furthermore, the data acquired from the SERS system yield valuable information regarding the changes which take place in the protein structure.

Construction of ontology augmented networks for protein complex prediction.

PubMed

Zhang, Yijia; Lin, Hongfei; Yang, Zhihao; Wang, Jian

2013-01-01

Protein complexes are of great importance in understanding the principles of cellular organization and function. The increase in available protein-protein interaction data, gene ontology and other resources make it possible to develop computational methods for protein complex prediction. Most existing methods focus mainly on the topological structure of protein-protein interaction networks, and largely ignore the gene ontology annotation information. In this article, we constructed ontology augmented networks with protein-protein interaction data and gene ontology, which effectively unified the topological structure of protein-protein interaction networks and the similarity of gene ontology annotations into unified distance measures. After constructing ontology augmented networks, a novel method (clustering based on ontology augmented networks) was proposed to predict protein complexes, which was capable of taking into account the topological structure of the protein-protein interaction network, as well as the similarity of gene ontology annotations. Our method was applied to two different yeast protein-protein interaction datasets and predicted many well-known complexes. The experimental results showed that (i) ontology augmented networks and the unified distance measure can effectively combine the structure closeness and gene ontology annotation similarity; (ii) our method is valuable in predicting protein complexes and has higher F1 and accuracy compared to other competing methods.

Improved prediction of antibody VL–VH orientation

PubMed Central

Marze, Nicholas A.; Lyskov, Sergey; Gray, Jeffrey J.

2016-01-01

Antibodies are important immune molecules with high commercial value and therapeutic interest because of their ability to bind diverse antigens. Computational prediction of antibody structure can quickly reveal valuable information about the nature of these antigen-binding interactions, but only if the models are of sufficient quality. To achieve high model quality during complementarity-determining region (CDR) structural prediction, one must account for the VL–VH orientation. We developed a novel four-metric VL–VH orientation coordinate frame. Additionally, we extended the CDR grafting protocol in RosettaAntibody with a new method that diversifies VL–VH orientation by using 10 VL–VH orientation templates rather than a single one. We tested the multiple-template grafting protocol on two datasets of known antibody crystal structures. During the template-grafting phase, the new protocol improved the fraction of accurate VL–VH orientation predictions from only 26% (12/46) to 72% (33/46) of targets. After the full RosettaAntibody protocol, including CDR H3 remodeling and VL–VH re-orientation, the new protocol produced more candidate structures with accurate VL–VH orientation than the standard protocol in 43/46 targets (93%). The improved ability to predict VL–VH orientation will bolster predictions of other parts of the paratope, including the conformation of CDR H3, a grand challenge of antibody homology modeling. PMID:27276984

Seascape Genetics of a Globally Distributed, Highly Mobile Marine Mammal: The Short-Beaked Common Dolphin (Genus Delphinus)

PubMed Central

Amaral, Ana R.; Beheregaray, Luciano B.; Bilgmann, Kerstin; Boutov, Dmitri; Freitas, Luís; Robertson, Kelly M.; Sequeira, Marina; Stockin, Karen A.; Coelho, M. Manuela; Möller, Luciana M.

2012-01-01

Identifying which factors shape the distribution of intraspecific genetic diversity is central in evolutionary and conservation biology. In the marine realm, the absence of obvious barriers to dispersal can make this task more difficult. Nevertheless, recent studies have provided valuable insights into which factors may be shaping genetic structure in the world's oceans. These studies were, however, generally conducted on marine organisms with larval dispersal. Here, using a seascape genetics approach, we show that marine productivity and sea surface temperature are correlated with genetic structure in a highly mobile, widely distributed marine mammal species, the short-beaked common dolphin. Isolation by distance also appears to influence population divergence over larger geographical scales (i.e. across different ocean basins). We suggest that the relationship between environmental variables and population structure may be caused by prey behaviour, which is believed to determine common dolphins' movement patterns and preferred associations with certain oceanographic conditions. Our study highlights the role of oceanography in shaping genetic structure of a highly mobile and widely distributed top marine predator. Thus, seascape genetic studies can potentially track the biological effects of ongoing climate-change at oceanographic interfaces and also inform marine reserve design in relation to the distribution and genetic connectivity of charismatic and ecologically important megafauna. PMID:22319634

Discovery of a Kelch-like ECH-associated protein 1-inhibitory tetrapeptide and its structural characterization

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

Sogabe, Satoshi; Sakamoto, Kotaro; Kamada, Yusuke

Keap1 constitutively binds to the transcription factor Nrf2 to promote its degradation, resulting in negative modulation of genes involved in cellular protection against oxidative stress. Keap1 is increasingly recognized as an attractive target for treating diseases involving oxidative stress, including cancer, atherosclerosis, diabetes, arthritis, and neurodegeneration. We used phage-display peptide screening to identify a tetrapeptide showing moderate binding affinity, which inhibits the interaction between Nrf2 and Keap1. The tetrapeptide does not include an ETGE motif, which is a commonly found consensus sequence in known peptidic inhibitors. In addition to affinity parameters, IC{sub 50}, K{sub D}, and thermodynamic parameters, the crystalmore » structure of the complex was determined to elucidate the binding conformation. The binding interactions resemble those of known small-molecule inhibitors as opposed to those of substrates and peptidic inhibitors. Although the tetrapeptide's affinity is not very high, our results may help facilitate the designing of small-molecule inhibitors during lead generation in drug discovery. - Highlights: • Keap1 inhibitory tetrapeptide with moderate affinity was discovered. • Crystal structure of the complex showed the unique binding mode. • Structural information gives a valuable insight for design of therapeutic compounds.« less

BepiPred-2.0: improving sequence-based B-cell epitope prediction using conformational epitopes

PubMed Central

Jespersen, Martin Closter; Peters, Bjoern

2017-01-01

Abstract Antibodies have become an indispensable tool for many biotechnological and clinical applications. They bind their molecular target (antigen) by recognizing a portion of its structure (epitope) in a highly specific manner. The ability to predict epitopes from antigen sequences alone is a complex task. Despite substantial effort, limited advancement has been achieved over the last decade in the accuracy of epitope prediction methods, especially for those that rely on the sequence of the antigen only. Here, we present BepiPred-2.0 (http://www.cbs.dtu.dk/services/BepiPred/), a web server for predicting B-cell epitopes from antigen sequences. BepiPred-2.0 is based on a random forest algorithm trained on epitopes annotated from antibody-antigen protein structures. This new method was found to outperform other available tools for sequence-based epitope prediction both on epitope data derived from solved 3D structures, and on a large collection of linear epitopes downloaded from the IEDB database. The method displays results in a user-friendly and informative way, both for computer-savvy and non-expert users. We believe that BepiPred-2.0 will be a valuable tool for the bioinformatics and immunology community. PMID:28472356

Population Structure of Montastraea cavernosa on Shallow versus Mesophotic Reefs in Bermuda

PubMed Central

Goodbody-Gringley, Gretchen; Marchini, Chiara; Chequer, Alex D.; Goffredo, Stefano

2015-01-01

Mesophotic coral reef ecosystems remain largely unexplored with only limited information available on taxonomic composition, abundance and distribution. Yet, mesophotic reefs may serve as potential refugia for shallow-water species and thus understanding biodiversity, ecology and connectivity of deep reef communities is integral for resource management and conservation. The Caribbean coral, Montastraea cavernosa, is considered a depth generalist and is commonly found at mesophotic depths. We surveyed abundance and size-frequency of M. cavernosa populations at six shallow (10m) and six upper mesophotic (45m) sites in Bermuda and found population structure was depth dependent. The mean surface area of colonies at mesophotic sites was significantly smaller than at shallow sites, suggesting that growth rates and maximum colony surface area are limited on mesophotic reefs. Colony density was significantly higher at mesophotic sites, however, resulting in equal contributions to overall percent cover. Size-frequency distributions between shallow and mesophotic sites were also significantly different with populations at mesophotic reefs skewed towards smaller individuals. Overall, the results of this study provide valuable baseline data on population structure, which indicate that the mesophotic reefs of Bermuda support an established population of M. cavernosa. PMID:26544963

Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2

DOE PAGES

Qiu, Wei; Lam, Robert; Voytyuk, Oleksandr; ...

2014-07-31

The poly(ADP-ribose) polymerase (PARP) family represents a new class of therapeutic targets with diverse potential disease indications. PARP1 and PARP2 inhibitors have been developed for breast and ovarian tumors manifesting double-stranded DNA-repair defects, whereas tankyrase 1 and 2 (TNKS1 and TNKS2, also known as PARP5a and PARP5b, respectively) inhibitors have been developed for tumors with elevated β-catenin activity. As the clinical relevance of PARP inhibitors continues to be actively explored, there is heightened interest in the design of selective inhibitors based on the detailed structural features of how small-molecule inhibitors bind to each of the PARP family members. Here, themore » high-resolution crystal structures of the human TNKS2 PARP domain in complex with 16 various PARP inhibitors are reported, including the compounds BSI-201, AZD-2281 and ABT-888, which are currently in Phase 2 or 3 clinical trials. These structures provide insight into the inhibitor-binding modes for the tankyrase PARP domain and valuable information to guide the rational design of future tankyrase-specific inhibitors.« less

Structured polarized light microscopy (SPLM) for mapping collagen fiber orientation of ocular tissues

NASA Astrophysics Data System (ADS)

Yang, Bin; Brazile, Bryn; Jan, Ning-Jiun; Voorhees, Andrew P.; Sigal, Ian A.

2018-02-01

Glaucoma is a disease characterized by progressive and irreversible vision loss leading to blindness. This vision loss is believed to be largely determined by the biomechanics of the optic nerve head region. Optic nerve head biomechanics, in turn, is determined by the properties of the constituent collagen. However, it is challenging to visualize and quantify collagen morphology and orientation in situ, and therefore often studies of the region collagen have used histological sections. Here we describe SPLM, a novel imaging technique that combines structured light illumination and polarized light microscopy (PLM) to enable collagen fiber visualization and fiber orientation mapping without requiring tissue sectioning. We developed a custom automated SPLM imaging system based on an upright microscope and a digital micromirror device (DMD) projector. The high spatial frequency patterns were used to achieve effective background suppression. Enhanced scattering sensitivity with SPLM resulted in images with highly improved visibility of collagen structures, even of tissues covered by pigment. SPLM produced improved fiber orientation maps from superficial layers compared to depth-averaged orientation from regular PLM. SPLM imaging provides valuable information of collagen fiber morphology and orientation in situ thus strengthening the study of ocular collagen fiber biomechanics and glaucoma.

New Insight into the Cleavage Reaction of Nostoc sp. Strain PCC 7120 Carotenoid Cleavage Dioxygenase in Natural and Nonnatural Carotenoids

PubMed Central

Heo, Jinsol; Kim, Se Hyeuk

2013-01-01

Carotenoid cleavage dioxygenases (CCDs) are enzymes that catalyze the oxidative cleavage of carotenoids at a specific double bond to generate apocarotenoids. In this study, we investigated the activity and substrate preferences of NSC3, a CCD of Nostoc sp. strain PCC 7120, in vivo and in vitro using natural and nonnatural carotenoid structures. NSC3 cleaved β-apo-8′-carotenal at 3 positions, C-13C-14, C-15C-15′, and C-13′C-14′, revealing a unique cleavage pattern. NSC3 cleaves the natural structure of carotenoids 4,4′-diaponeurosporene, 4,4′-diaponeurosporen-4′-al, 4,4′-diaponeurosporen-4′-oic acid, 4,4′-diapotorulene, and 4,4′-diapotorulen-4′-al to generate novel cleavage products (apo-14′-diaponeurosporenal, apo-13′-diaponeurosporenal, apo-10′-diaponeurosporenal, apo-14′-diapotorulenal, and apo-10′-diapotorulenal, respectively). The study of carotenoids with natural or nonnatural structures produced by using synthetic modules could provide information valuable for understanding the cleavage reactions or substrate preferences of other CCDs in vivo and in vitro. PMID:23524669

A social systems model of hospital utilization.

PubMed Central

Anderson, J G

1976-01-01

A social systems model for the health services system serving the state of New Mexico is presented. Utilization of short-term general hospitals is viewed as a function of sociodemographic characteristics of the population and of the supply of health manpower and facilities available to that population. The model includes a network specifying the causal relationships hypothesized as existing among a set of social, demographic, and economic variables known to be related to the supply of health manpower and facilities and to their utilization. Inclusion of feedback into the model as well as lagged values of physician supply variables permits examination of the dynamic behavior of the social system over time. A method for deriving the reduced form of the structural model is presented along with the reduced-form equations. These equations provide valuable information for policy decisions regarding the likely consequences of changes in the structure of the population and in the supply of health manpower and facilities. The structural and reduced-form equations have been used to predict the consequences for one New Mexico county of state and federal policies that would affect the organization and delivery of health services. PMID:1017949

Inhibition of Mycobacterium tuberculosis Methionine Aminopeptidases by Bengamide Derivatives

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

Lu, Jing-Ping; Yuan, Xiu-Hua; Yuan, Hai

Methionine aminopeptidase (MetAP) carries out an essential function of protein N-terminal processing in many bacteria and is a promising target for the development of novel antitubercular agents. Natural bengamides potently inhibit the proliferation of mammalian cells by targeting MetAP enzymes, and the X-ray crystal structure of human type 2 MetAP in complex with a bengamide derivative reveals the key interactions at the active site. By preserving the interactions with the conserved residues inside the binding pocket while exploring the differences between bacterial and human MetAPs around the binding pocket, seven bengamide derivatives were synthesized and evaluated for inhibition of MtMetAP1amore » and MtMetAP1c in different metalloforms, inhibition of M. tuberculosis growth in replicating and non-replicating states, and inhibition of human K562 cell growth. Potent inhibition of MtMetAP1a and MtMetAP1c and modest growth inhibition of M. tuberculosis were observed for some of these derivatives. Crystal structures of MtMetAP1c in complex with two of the derivatives provided valuable structural information for improvement of these inhibitors for potency and selectivity.« less

Population Structure of Montastraea cavernosa on Shallow versus Mesophotic Reefs in Bermuda.

PubMed

Goodbody-Gringley, Gretchen; Marchini, Chiara; Chequer, Alex D; Goffredo, Stefano

2015-01-01

Mesophotic coral reef ecosystems remain largely unexplored with only limited information available on taxonomic composition, abundance and distribution. Yet, mesophotic reefs may serve as potential refugia for shallow-water species and thus understanding biodiversity, ecology and connectivity of deep reef communities is integral for resource management and conservation. The Caribbean coral, Montastraea cavernosa, is considered a depth generalist and is commonly found at mesophotic depths. We surveyed abundance and size-frequency of M. cavernosa populations at six shallow (10m) and six upper mesophotic (45m) sites in Bermuda and found population structure was depth dependent. The mean surface area of colonies at mesophotic sites was significantly smaller than at shallow sites, suggesting that growth rates and maximum colony surface area are limited on mesophotic reefs. Colony density was significantly higher at mesophotic sites, however, resulting in equal contributions to overall percent cover. Size-frequency distributions between shallow and mesophotic sites were also significantly different with populations at mesophotic reefs skewed towards smaller individuals. Overall, the results of this study provide valuable baseline data on population structure, which indicate that the mesophotic reefs of Bermuda support an established population of M. cavernosa.

Production and Structural Characterization of Lactobacillus helveticus Derived Biosurfactant

PubMed Central

Sharma, Deepansh; Saharan, Baljeet Singh; Chauhan, Nikhil; Bansal, Anshul; Procha, Suresh

2014-01-01

A probiotic strain of lactobacilli was isolated from traditional soft Churpi cheese of Yak milk and found positive for biosurfactant production. Lactobacilli reduced the surface tension of phosphate buffer saline (PBS) from 72.0 to 39.5 mNm−1 pH 7.2 and its critical micelle concentration (CMC) was found to be 2.5 mg mL−1. Low cost production of Lactobacilli derived biosurfactant was carried out at lab scale fermenter which yields 0.8 mg mL−1 biosurfactant. The biosurfactant was found least phytotoxic and cytotoxic as compared to the rhamnolipid and sodium dodecyl sulphate (SDS) at different concentration. Structural attributes of biosurfactant were determined by FTIR, NMR (1H and 13C), UPLC-MS, and fatty acid analysis by GCMS which confirmed the presence of glycolipid type of biosurfactant closely similar to xylolipids. Biosurfactant is mainly constituted by lipid and sugar fractions. The present study outcomes provide valuable information on structural characterization of the biosurfactant produced by L. helveticus MRTL91. These findings are encouraging for the application of Lactobacilli derived biosurfactant as nontoxic surface active agents in the emerging field of biomedical applications. PMID:25506070

Boron-containing organic pigments from a Jurassic red alga

PubMed Central

Wolkenstein, Klaus; Gross, Jürgen H.; Falk, Heinz

2010-01-01

Organic biomolecules that have retained their basic chemical structures over geological periods (molecular fossils) occur in a wide range of geological samples and provide valuable paleobiological, paleoenvironmental, and geochemical information not attainable from other sources. In rare cases, such compounds are even preserved with their specific functional groups and still occur within the organisms that produced them, providing direct information on the biochemical inventory of extinct organisms and their possible evolutionary relationships. Here we report the discovery of an exceptional group of boron-containing compounds, the borolithochromes, causing the distinct pink coloration of well-preserved specimens of the Jurassic red alga Solenopora jurassica. The borolithochromes are characterized as complicated spiroborates (boric acid esters) with two phenolic moieties as boron ligands, representing a unique class of fossil organic pigments. The chiroptical properties of the pigments unequivocally demonstrate a biogenic origin, at least of their ligands. However, although the borolithochromes originated from a fossil red alga, no analogy with hitherto known present-day red algal pigments was found. The occurrence of the borolithochromes or their possible diagenetic products in the fossil record may provide additional information on the classification and phylogeny of fossil calcareous algae. PMID:20974956