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IEEE International Conference on bioinformatics and Biomedicine Workshops (BIBMW)

作者： Lei Yang Guang Song Robert L. Jernigan Program of Bioinformatics and Computational Biology Department of Biochemistry Biophysics and Molecular Biology Iowa State University Ames IA USA Department of Computer Science Iowa State University Ames IA USA Department of Biochemistry Biophysics and Molecular Biology L. H. Baker Center for Bioinformatics and Biological Statistics Iowa State University Ames IA USA

Because of its appealing simplicity, the anisotropic network model (ANM) has been widely accepted and applied to study many molecular motion problems: such as the molecular mechanisms of GroEL-GroES function, allosteric changes in hemoglobin, ribosome motion, motor-protein motions, and conformational changes in general, etc. However, the validity of the ANM has not been closely examined. In this work, we use ANM to predict the anisotropic temperature factors of proteins. On the flip side, the rich, directional anisotropic temperature factor data available for hundreds of proteins in the protein data bank (PDB) are used as validation data to closely test the ANM model. The significance of this work is that it presents a timely, important evaluation of the model, shows the extent of its accuracy in reproducing experimental anisotropic temperature factors, and suggests ways to improve the model. An improved model will help us better understand the internal dynamics of proteins, which in turn can greatly expand the usefulness of the models, which has already been demonstrated in many applications.

关键词： Proteins Anisotropic magnetoresistance Temperature Fluctuations computational biology biology computing Computer networks bioinformatics Biochemistry Biophysics

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Decision fusion of circulating markers for breast cancer detection in premenopausal women

Decision fusion of circulating markers for breast cancer det...

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7th IEEE International Conference on bioinformatics and Bioengineering, BIBE

作者： Jesneck, Jonathan L. Mukherjee, Sayan Nolte, Loren W. Lokshin, Anna E. Marks, Jeffrey R. Lo, Joseph Department of Biomedical Engineering Department of Statistical Science Computational Biology and Bioinformatics Program Duke Advanced Imaging Labs. Institute for Genome Sciences and Policy Department of Computer Science Duke University Department of Electrical and Computer Engineering Division of Hematology/Oncology University of Pittsburgh School of Medicine University of Pittsburgh Cancer Institute Pittsburgh PA 15213 United States Department of Experimental Surgery Duke University Medical Center Medical Physics Graduate Program Duke University Durham NC 27708 United States

ISBN: (纸本)1424415098

Current mammographic screeningfor breast cancer is less effective for younger women. To complement mammography for premenopausal women, we investigated the feasibility screening test using 98 blood serum proteins. Because the data set was very noisy and contained only weak features, we used a classifier designed for noisy data: decision fusion. Decision fusion outperformed both a support vector machine (SVM) and linear regression with forward stepwise feature selection on all three two-class classification tasks: normal tissue vs. cancer, normal tissue vs. benign lesions, and benign lesions vs. cancer. Decision fusion detected cancer moderately well (AUC=0.84 on normal vs. cancer), demonstrating promise as a screening tool. Decision fusion also detected benign lesions similarly well (AUC=0.83 on normal vs. benign lesions) and was the only classifier to achieve any success in separating benign from malignant lesions (AUC=0.64 on benign vs. cancer). The classification results suggest that the assayed proteins are more indicative of a secondary effect, such as immune response, rather than specific for breast cancer. In conclusion, the decision fusion classifier demonstrated some promise in detecting breast lesions and outperformed other classifiers, especially for the very noisy classification problem of distinguishing benign from malignant lesions. ©2007 IEEE.

关键词： Tissue

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AlzPharm: Integration of neurodegeneration data using RDF

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BMC bioinformatics 2007年第SUPPL. 3期8卷 1-12页

作者： Lam, Hugo Y.K. Marenco, Luis Clark, Tim Gao, Yong Kinoshita, June Shepherd, Gordon Miller, Perry Wu, Elizabeth Wong, Gwendolyn T. Liu, Nian Crasto, Chiquito Morse, Thomas Stephens, Susie Cheung, Kei-Hoi Interdepartmental Program in Computational Biology and Bioinformatics Yale University New Haven CT United States Center for Medical Informatics Yale University New Haven CT United States Department of Anesthesiology Yale University New Haven CT United States Department of Neurobiology Yale University New Haven CT United States Department of Molecular Cellular and Developmental Biology Yale University New Haven CT United States Department of Genetics Yale University New Haven CT United States Department of Computer Science Yale University New Haven CT United States Initiative in Innovative Computing Harvard University Cambridge MA United States Massachusetts General Hospital Boston MA United States Alzheimer Research Forum Burlington MA United States Oracle Burlington MA United States

Background: Neuroscientists often need to access a wide range of data sets distributed over the Internet. These data sets, however, are typically neither integrated nor interoperable, resulting in a barrier to answering complex neuroscience research questions. Domain ontologies can enable the querying heterogeneous data sets, but they are not sufficient for neuroscience since the data of interest commonly span multiple research domains. To this end, e-Neuroscience seeks to provide an integrated platform for neuroscientists to discover new knowledge through seamless integration of the very diverse types of neuroscience data. Here we present a Semantic Web approach to building this e-Neuroscience framework by using the Resource Description Framework (RDF) and its vocabulary description language, RDF Schema (RDFS), as a standard data model to facilitate both representation and integration of the data. Results: We have constructed a pilot ontology for BrainPharm (a subset of SenseLab) using RDFS and then converted a subset of the BrainPharm data into RDF according to the ontological structure. We have also integrated the converted BrainPharm data with existing RDF hypothesis and publication data from a pilot version of SWAN (Semantic Web Applications in Neuromedicine). Our implementation uses the RDF Data Model in Oracle Database 10g release 2 for data integration, query, and inference, while our Web interface allows users to query the data and retrieve the results in a convenient fashion. Conclusion: Accessing and integrating biomedical data which cuts across multiple disciplines will be increasingly indispensable and beneficial to neuroscience researchers. The Semantic Web approach we undertook has demonstrated a promising way to semantically integrate data sets created independently. It also shows how advanced queries and inferences can be performed over the integrated data, which are hard to achieve using traditional data integration approaches. Our pilot results su

关键词： Data integration

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Modeling protein interaction network and mechanisms in exocytosis

Modeling protein interaction network and mechanisms in exocy...

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IEEE Symposium on bioinformatics and Bioengineering (BIBE)

作者： Wen Zhou Tian Xia Jiansong Tong Julie Dickerson Bo Su Xun Gu Department of Mathematics Iowa State University Ames IA USA Program of Bioinformatics and computational biology Iowa State University Ames IA USA Department of Biochemistry Iowa State University Ames IA USA Department of Mathematics Iowa State University Ames IA Department of Genetics Iowa State University Ames IA USA

Exocytosis is an essential process in all eukaryotic cells that allows communication in cells through vesicles which contain a wide range of intracellular molecules such as hormones, matrix proteins and neurotransmitters. Recent studies have shown this process is regulated by molecular interactions among a group of well defined and conserved proteins. To gain insight into the dynamics of these interactions, we use protein interaction network modeling to investigate exocytotic system (particularly in endocrine) computationally and mathematically. The protein interactions are formulated into ordinary differential equations (ODE). We then apply a novel mathematic approach to estimate model parameters from experimental data for SNAREs-only network (with three key proteins), which is a subset of this system. Our approach is able to sense temporal changes in protein concentration and ratios of multiple proteins and precisely reconstruct the dynamical process of exocytosis, including vesicle docking, priming and fusion. Additionally, the model suggests that initial concentration of synaptic proteins plays a crucial role in efficiency of vesicle fusion, based on system stability analysis.

关键词： Proteins Mathematical model Biochemistry Neurotransmitters Endocrine system Computer networks Differential equations Mathematics Parameter estimation Stability analysis

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Refinement of the AMBER force field for nucleic acids: Improving the description of α/γ conformers

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Biophysical Journal 2007年第11期92卷 3817-3829页

作者： Pérez, Alberto Marchán, Iván Svozil, Daniel Sponer, Jiri Cheatham III, Thomas E. Laughton, Charles A. Orozco, Modesto Molecular Modeling and Bioinformatics Unit Institut de Recerca Biomèdica Parc Científic de Barcelona Barcelona 08028 Spain Computational Biology Program Barcelona Supercomputer Centre Edifici Torre Girona Barcelona 08028 Spain Institute of Organic Chemistry and Biochemistry Center for Biomolecules and Complex Molecular Systems Academy of Sciences of the Czech Republic 166 10 Prague 6 Czech Republic Institute of Biophysics Academy of Sciences of the Czech Republic 612 65 Brno Czech Republic Faculty of Science Masaryk University 611 37 Brno Czech Republic Departments of Medicinal Chemistry Pharmaceutical Chemistry and Pharmaceutics and Bioengineering University of Utah Salt Lake City UT 84112 United States School of Pharmacy Centre for Biomolecular Sciences University of Nottingham Nottingham NG7 2RD United Kingdom Departament de Bioquímica I Biología Molecular Facultat de Biología Universitat de Barcelona Barcelona 08028 Spain

We present here the parmbsc0 force field, a refinement of the AMBER parm99 force field, where emphasis has been made on the correct representation of the α/γ concerted rotation in nucleic acids (NAs). The modified force field corrects overpopulations of the α/γ = (g+,t) backbone that were seen in long (more than 10 ns) simulations with previous AMBER parameter sets (parm94-99). The force field has been derived by fitting to high-level quantum mechanical data and verified by comparison with very high-level quantum mechanical calculations and by a very extensive comparison between simulations and experimental data. The set of validation simulations includes two of the longest trajectories published to date for the DNA duplex (200 ns each) and the largest variety of NA structures studied to date (15 different NA families and 97 individual structures). The total simulation time used to validate the force field includes near 1 μs of state-of-the-art molecular dynamics simulations in aqueous solution. © 2007 by the Biophysical Society.

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Comparing Kernels for Predicting Protein Binding Sites from Amino Acid Sequence

Comparing Kernels for Predicting Protein Binding Sites from ...

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International Joint Conference on Neural Networks (IJCNN)

作者： Feihong Wu B. Olson D. Dobbs V. Honavar Bioinformatics and Computational Biology Graduate Program Center for Computational Intelligence Learning and Discovery Iowa State University Ames IA USA

The ability to identify protein binding sites and to detect specific amino acid residues that contribute to the specificity and affinity of protein interactions has important implications for problems ranging from rational drug design to analysis of metabolic and signal transduction networks. Support vector machines (SVM) and related kernel methods offer an attractive approach to predicting protein binding sites. An appropriate choice of the kernel function is critical to the performance of SVM. Kernel functions offer a way to incorporate domain-specific knowledge into the classifier. We compare the performance of three types of kernels functions: identity kernel, sequence-alignment kernel, and amino acid substitution matrix kernel in the case of SVM classifiers for predicting protein-protein, protein-DNA and protein-RNA binding sites. The results show that the identity kernel is quite effective in on all three tasks. The substitution kernel based on amino acid substitution matrices that take into account structural or evolutionary conservation or physicochemical properties of amino acids yields modest improvement.

关键词： Kernel Proteins Amino acids Support vector machines Support vector machine classification Matrices Drugs Signal design Signal analysis Signal processing

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Breaking the high-throughput bottleneck

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Scientific Computing 2006年第4期23卷 22-26页

作者： Waters, Katrina M. Singhal, Mudita Webb-Robertson, Bobbie-Jo M. Stephan, Eric G. Gephart, Julie M. Computational Biology and Bioinformatics Groups United States Lab's Systems Biology Program Biological Sciences Division United States PNNL United States

The development of high-throughput (HTP) technologies such as transcriptomics (microarrays) and proteomics has made a revolution in the medical industry. PNNL is developing a systems biology computational framework using a problem-solving environment called bioinformatics Resource Manager (BRM) that automates routine data-merging and data-mining methods, and provides seamless linkage to data visualization tools. The BRM is designed to be operated by biologists looking for greater insights into their experimental results. BRM uses Remote Method Invocation (RMI) to launch several external data analysis tools, including NCBI's PubMed, the Conserved Domain Architectural Retrieval Tool (CDART) and the Basic Local Alignment Search Tool (BLAST). PQuad is a proteomics visualization tool that combines DNA or RNA sequence and proteomics data at multiple resolutions. It enables visualization of the data at the chromosome, gene and sequence levels.

关键词： Data visualization

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High torsional energy disulfides: Relationship between cross-strand disulfides and right-handed staples

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Journal of bioinformatics and computational biology 2006年第1期4卷 155-168页

作者： Haworth, Naomi L. Feng, Lina L. Wouters, Merridee A. Computational Biology and Bioinformatics Program Victor Chang Cardiac Research Institute Darlinghurst NSW 2010 384 Victoria Rd. Australia School of Chemistry University of Sydney Sydney NSW 2006 Australia School of Biotechnology and Biomolecular Sciences University of New South Wales Sydney Sydney NSW 2052 Australia

Redox-active disulfides are capable of being oxidized and reduced under physiological conditions. The enzymatic role of redox-active disulfides in thiol-disulfide reductases is well-known, but redox-active disulfides are also present in non-enzymatic protein structures where they may act as switches of protein function. Here, we examine disulfides linking adjacent β-strands (cross-strand disulfides), which have been reported to be redox-active. Our previous work has established that these cross-strand disulfides have high torsional energies, a quantity likely to be related to the ease with which the disulfide is reduced. We examine the relationship between conformations of disulfides and their location in protein secondary structures. By identifying the overlap between cross-strand disulfides and various conformations, we wish to address whether the high torsional energy of a cross-strand disulfide is sufficient to confer redox activity or whether other factors, such as the presence of the cross-strand disulfide in a strained β-sheet, are required. © Imperial College Press.

关键词： Cross-strand disulfide Disulfide Redox signaling Right-handed staple

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Identifying interaction sites in "Recalcitrant" proteins: Predicted protein and RNA binding sites in REV proteins of HIV-1 and EIAV agree with experimental data

Identifying interaction sites in "Recalcitrant" proteins: Pr...

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11th Pacific Symposium on Biocomputing 2006, PSB 2006

作者： Terribllini, Michael Lee, Jae-Hyung Yan, Changhui Jernigan, Robert L. Carpenter, Susan Honavar, Vasant Dobbs, Drena Bioinformatics and Computational Biology Graduate Program LH. Baker Center for Bioinformatics and Biological Statistics Iowa State University Ames IA 50010 United States Department of Computer Science Iowa State University Ames IA 50010 United States Department of Biochemistry Biophysics and Molecular Biology Iowa State University Ames IA 50010 United States Department of Genetics Development and Cell Biology Iowa State University Ames IA 50010 United States Artificial Intelligence Research Laboratory Center for Computational Intelligence Learning and Discovery Iowa State University Ames IA 50010 United States Department of Veterinary Microbiology and Pathology Washington State University Pullman WA. 99164 United States

ISBN: (纸本)9812564632

Protein-protein and protein nucleic acid interactions are vitally important for a wide range of biological processes, including regulation or gene expression, protein synthesis, and replication and assembly of many viruses. We have developed machine learning approaches for predicting which amino acids of a protein participate in its interactions with other proteins and/or nucleic acids, using only the proiein sequence as input. In this paper, we describe an application of classifiers trained on datasets of well-characterized protein-protein and protein-RNA complexes for which experimental structures are available. We apply these classifiers to the problem of predicting protein and RNA binding sites in the sequence of a clinically important protein for which the structure is not known: the regulatory protein Rev, essential for the replication of HIV-I and other lentiviruses. We compare our predictions with published biochemical, genetic and partial structural information for HIV-1 and EIAV Rev and with our own published experimental mapping of RNA binding sites in EIAV Rev. The predicted and experimentally determined binding sites are in very good agreement. The ability to predict reliably the residues of a protein that directly contribute to specific binding events - without the requirement for structural information regarding either the protein or complexes in which it participates - can potentially generate new disease intervention strategies.

关键词： Binding sites

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The inflammatory and normal transcriptome of mouse bladder detrusor and mucosa

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BMC Physiology 2006年第1期6卷 1-20页

作者： Saban, Marcia R. Hellmich, Helen L. Turner, Mary Nguyen, Ngoc-Bich Vadigepalli, Rajanikanth Dyer, David W. Hurst, Robert E. Centola, Michael Saban, Ricardo Department of Physiology University Oklahoma Health Sciences Center Oklahoma City OK United States Department of Anesthesiology University of Texas Medical Branch Galveston TX United States Oklahoma Medical Research Foundation (OMRF) Arthritis and Immunology Research Program Microarray Core Facility Oklahoma City OK United States Daniel Baugh Institute for Functional Genomics and Computational Biology Department of Pathology Anatomy and Cell Biology Thomas Jefferson University Philadelphia United States Department of Microbiology and Immunology Laboratory for Genomics and Bioinformatics Oklahoma University Health Sciences Center Oklahoma City OK United States Department of Urology University Oklahoma Health Sciences Center Oklahoma City OK United States Cellular and Structural Biology University of Texas Health Science Center at San Antonio San Antonio TX United States

Background: An organ such as the bladder consists of complex, interacting set of tissues and cells. Inflammation has been implicated in every major disease of the bladder, including cancer, interstitial cystitis, and infection. However, scanty is the information about individual detrusor and urothelium transcriptomes in response to inflammation. Here, we used suppression subtractive hybridizations (SSH) to determine bladder tissue- and disease-specific genes and transcriptional regulatory elements (TRE)s. Unique TREs and genes were assembled into putative networks. Results: It was found that the control bladder mucosa presented regulatory elements driving genes such as myosin light chain phosphatase and calponin I that influence the smooth muscle phenotype. In the control detrusor network the Pax-3 TRE was significantly over-represented. During development, the Pax-3 transcription factor (TF) maintains progenitor cells in an undifferentiated state whereas, during inflammation, Pax-3 was suppressed and genes involved in neuronal development (synapsin I) were up-regulated. Therefore, during inflammation, an increased maturation of neural progenitor cells in the muscle may underlie detrusor instability. NF-κB was specifically over-represented in the inflamed mucosa regulatory network. When the inflamed detrusor was compared to control, two major pathways were found, one encoding synapsin I, a neuron-specific phosphoprotein, and the other an important apoptotic protein, siva. In response to LPS-induced inflammation, the liver X receptor was over-represented in both mucosa and detrusor regulatory networks confirming a role for this nuclear receptor in LPS-induced gene expression. Conclusion: A new approach for understanding bladder muscle-urothelium interaction was developed by assembling SSH, real time PCR, and TRE analysis results into regulatory networks. Interestingly, some of the TREs and their downstream transcripts originally involved in organogenesis and oncogene

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