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Efficient Geometric Approaches For Mining Protein Structure From Cryo Em Density Maps
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Book Synopsis Efficient Geometric Approaches for Mining Protein Structure from Cryo-EM Density Maps by : Hang Dou
Download or read book Efficient Geometric Approaches for Mining Protein Structure from Cryo-EM Density Maps written by Hang Dou and published by . This book was released on 2017 with total page 100 pages. Available in PDF, EPUB and Kindle. Book excerpt: A protein's 3D structure is the key to understanding its biological function. In recent years, cryo-electron microscopy or cryo-EM has established itself as a mainstream technique to capture proteins' structure at near-native conditions. However the vast majority of cryo-EM data are at medium (5-10A) or low (>10A) resolutions, which is insufficient to capture a protein's atomic structure. Fortunately, at such resolutions, some intrinsic structures of a protein, such as secondary structure elements (SSEs) and smooth c-alpha backbone fragments (SCBFs), can be recognized or robustly detected. In this dissertation, we present efficient protein fitting pipelines to recover a protein's atomic structure given the protein's cryo-EM density map by leveraging the intrinsic structure information detected from the density map. Specifically, we first compute the correspondences between the protein features (SSEs or SCBFs) detected from the cryo-EM density map and those extracted from the template model. Then we fit the template model into the cryo-EM density map guided by the obtained correspondences.
Book Synopsis A Geometric Approach for Deciphering Protein Structure from Cryo-EM Volumes by : Sasakthi Senanayaka Abeysinghe
Download or read book A Geometric Approach for Deciphering Protein Structure from Cryo-EM Volumes written by Sasakthi Senanayaka Abeysinghe and published by . This book was released on 2010 with total page 108 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electron Cryo-Microscopy or cryo-EM is an area that has received much attention in the recent past. Compared to the traditional methods of X-Ray Crystallography and NMR Spectroscopy, cryo-EM can be used to image much larger complexes, in many different conformations, and under a wide range of biochemical conditions. This is because it does not require the complex to be crystallisable. However, cryo-EM reconstructions are limited to intermediate resolutions, with the state-of-the-art being 3.6A, where secondary structure elements can be visually identified but not individual amino acid residues. This lack of atomic level resolution creates new computational challenges for protein structure identification. In this dissertation, we present a suite of geometric algorithms to address several aspects of protein modeling using cryo-EM density maps. Specifically, we develop novel methods to capture the shape of density volumes as geometric skeletons. We then use these skeletons to find secondary structure elements (SSEs) of a given protein, to identify the correspondence between these SSEs and those predicted from the primary sequence, and to register high-resolution protein structures onto the density volume. In addition, we designed and developed Gorgon, an interactive molecular modeling system, that integrates the above methods with other interactive routines to generate reliable and accurate protein backbone models.
Book Synopsis Protein Structure Determination from Cryo-electron Microscopy Density Maps by : Yu-Ruei Wang
Download or read book Protein Structure Determination from Cryo-electron Microscopy Density Maps written by Yu-Ruei Wang and published by . This book was released on 2015 with total page 71 pages. Available in PDF, EPUB and Kindle. Book excerpt: Single-particle cryo-electron microscopy (cryo-EM) has emerged as a powerful tool in structure determination of macromolecular complexes that are not suitable for crystallographic studies. Recent advances in direct electron detectors and image-processing techniques have allowed cryo-EM to reach near-atomic resolution (3--5 Å) from small particles with low or even no symmetry. However, tools to determine structures from cryo-EM maps have lagged behind. In this dissertation we describe approaches that apply Rosetta high-resolution structure prediction methods to model-building from cryo-EM maps. Using knowledge-based information gathered from proteins of known atomic structure, we describe the development of novel tools for de novo model-building from near-atomic resolution cryo-EM maps, and for architecture determination of multi-component macromolecular assemblies from medium- to low-resolution (5--15 Å) cryo- EM maps. We demonstrate that these new computational tools have shown usefulness in determining the structures from newly reconstructed cryo-EM maps, which would otherwise be difficult or impossible for human to do. These methods should enable rapid and reliable structure determination from cryo-EM maps.
Book Synopsis Deciphering Protein Complex Structures from Cryo-electron Microscopy Maps Using Deep Learning by : Jonas Pfab
Download or read book Deciphering Protein Complex Structures from Cryo-electron Microscopy Maps Using Deep Learning written by Jonas Pfab and published by . This book was released on 2020 with total page 58 pages. Available in PDF, EPUB and Kindle. Book excerpt: Information about macromolecular structure of protein complexes such as SARS-CoV-2, and related cellular and molecular mechanisms can assist the search for vaccines and drug development processes. To obtain such structural information, we present DeepTracer, a fully automatic deep learning-based method for fast de novo multi-chain protein complex structure determination from high-resolution cryo-electron microscopy (cryo-EM) density maps. We applied DeepTracer on a previously published set of 476 raw experimental density maps and compared the results with a current state of the art method. The residue coverage increased by over 30% using DeepTracer and the RMSD value improved from 1.29Å to 1.18Å. Additionally, we applied DeepTracer on a set of 62 coronavirus-related density maps, among them 10 with no deposited structure available in EMDataResource. We observed an average residue match of 84% with the deposited structures and an average RMSD of 0.93Å. Additional tests with related methods further exemplify DeepTracer's competitive accuracy and efficiency of structure modeling. DeepTracer allows for exceptionally fast computations, making it possible to trace around 60,000 residues in 350 chains within only two hours. The web service is globally accessible at https://deeptracer.uw.edu.
Book Synopsis Protein Conformational Dynamics by : Ke-li Han
Download or read book Protein Conformational Dynamics written by Ke-li Han and published by Springer Science & Business Media. This book was released on 2014-01-20 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book discusses how biological molecules exert their function and regulate biological processes, with a clear focus on how conformational dynamics of proteins are critical in this respect. In the last decade, the advancements in computational biology, nuclear magnetic resonance including paramagnetic relaxation enhancement, and fluorescence-based ensemble/single-molecule techniques have shown that biological molecules (proteins, DNAs and RNAs) fluctuate under equilibrium conditions. The conformational and energetic spaces that these fluctuations explore likely contain active conformations that are critical for their function. More interestingly, these fluctuations can respond actively to external cues, which introduces layers of tight regulation on the biological processes that they dictate. A growing number of studies have suggested that conformational dynamics of proteins govern their role in regulating biological functions, examples of this regulation can be found in signal transduction, molecular recognition, apoptosis, protein / ion / other molecules translocation and gene expression. On the experimental side, the technical advances have offered deep insights into the conformational motions of a number of proteins. These studies greatly enrich our knowledge of the interplay between structure and function. On the theoretical side, novel approaches and detailed computational simulations have provided powerful tools in the study of enzyme catalysis, protein / drug design, protein / ion / other molecule translocation and protein folding/aggregation, to name but a few. This work contains detailed information, not only on the conformational motions of biological systems, but also on the potential governing forces of conformational dynamics (transient interactions, chemical and physical origins, thermodynamic properties). New developments in computational simulations will greatly enhance our understanding of how these molecules function in various biological events.
Book Synopsis The Resolution Revolution: Recent Advances In cryoEM by :
Download or read book The Resolution Revolution: Recent Advances In cryoEM written by and published by Academic Press. This book was released on 2016-08-26 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: cryoEM, a new volume in the Methods in Enzymology series, continues the legacy of this premier serial with quality chapters authored by leaders in the field. This volume covers research methods and new developments in recording images, the creation, evaluation and validation of 3D maps from the images, model building into maps and refinement of the resulting atomic structures, and applications of essentially single particle methods to helical structures and to sub-tomogram averaging. Continues the legacy of this premier serial with quality chapters authored by leaders in the field Covers research methods that determine the structures of biological molecules, a vital step for understanding their function Contains the technical developments underpinning the advances of cryoEM and captures the exciting insights that have resulted
Book Synopsis Computational Geometry by : Mark de Berg
Download or read book Computational Geometry written by Mark de Berg and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 370 pages. Available in PDF, EPUB and Kindle. Book excerpt: This introduction to computational geometry focuses on algorithms. Motivation is provided from the application areas as all techniques are related to particular applications in robotics, graphics, CAD/CAM, and geographic information systems. Modern insights in computational geometry are used to provide solutions that are both efficient and easy to understand and implement.
Book Synopsis Hydrogen Exchange Mass Spectrometry of Proteins by : David D. Weis
Download or read book Hydrogen Exchange Mass Spectrometry of Proteins written by David D. Weis and published by John Wiley & Sons. This book was released on 2016-03-21 with total page 422 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hydrogen exchange mass spectrometry is widely recognized for its ability to probe the structure and dynamics of proteins. The application of this technique is becoming widespread due to its versatility for providing structural information about challenging biological macromolecules such as antibodies, flexible proteins and glycoproteins. Although the technique has been around for 25 years, this is the first definitive book devoted entirely to the topic. Hydrogen Exchange Mass Spectrometry of Proteins: Fundamentals, Methods and Applications brings into one comprehensive volume the theory, instrumentation and applications of Hydrogen Exchange Mass Spectrometry (HX-MS) - a technique relevant to bioanalytical chemistry, protein science and pharmaceuticals. The book provides a solid foundation in the basics of the technique and data interpretation to inform readers of current research in the method, and provides illustrative examples of its use in bio- and pharmaceutical chemistry and biophysics In-depth chapters on the fundamental theory of hydrogen exchange, and tutorial chapters on measurement and data analysis provide the essential background for those ready to adopt HX-MS. Expert users may advance their current understanding through chapters on methods including membrane protein analysis, alternative proteases, millisecond hydrogen exchange, top-down mass spectrometry, histidine exchange and method validation. All readers can explore the diversity of HX-MS applications in areas such as ligand binding, membrane proteins, drug discovery, therapeutic protein formulation, biocomparability, and intrinsically disordered proteins.
Book Synopsis Visualizing Chemistry by : National Research Council
Download or read book Visualizing Chemistry written by National Research Council and published by National Academies Press. This book was released on 2006-06-01 with total page 222 pages. Available in PDF, EPUB and Kindle. Book excerpt: Scientists and engineers have long relied on the power of imaging techniques to help see objects invisible to the naked eye, and thus, to advance scientific knowledge. These experts are constantly pushing the limits of technology in pursuit of chemical imagingâ€"the ability to visualize molecular structures and chemical composition in time and space as actual events unfoldâ€"from the smallest dimension of a biological system to the widest expanse of a distant galaxy. Chemical imaging has a variety of applications for almost every facet of our daily lives, ranging from medical diagnosis and treatment to the study and design of material properties in new products. In addition to highlighting advances in chemical imaging that could have the greatest impact on critical problems in science and technology, Visualizing Chemistry reviews the current state of chemical imaging technology, identifies promising future developments and their applications, and suggests a research and educational agenda to enable breakthrough improvements.
Book Synopsis Homology Molecular Modeling by : Rafael Trindade Maia
Download or read book Homology Molecular Modeling written by Rafael Trindade Maia and published by BoD – Books on Demand. This book was released on 2021-03-10 with total page 147 pages. Available in PDF, EPUB and Kindle. Book excerpt: Homology modeling is an extremely useful and versatile technique that is gaining more and more space and demand in research in computational and theoretical biology. This book, “Homology Molecular Modeling - Perspectives and Applications”, brings together unpublished chapters on this technique. In this book, 7 chapters are intimately related to the theme of molecular modeling, carefully selected and edited for academic and scientific readers. It is an indispensable read for anyone interested in the areas of bioinformatics and computational biology. Divided into 4 sections, the reader will have a didactic and comprehensive view of the theme, with updated and relevant concepts on the subject. This book was organized from researchers to researchers with the aim of spreading the fascinating area of molecular modeling by homology.
Book Synopsis Understanding Molecular Simulation by : Daan Frenkel
Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2001-10-19 with total page 661 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: Transition path sampling and diffusive barrier crossing to simulaterare events Dissipative particle dynamic as a course-grained simulation technique Novel schemes to compute the long-ranged forces Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations Multiple-time step algorithms as an alternative for constraints Defects in solids The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
Book Synopsis Atomic Evidence by : David S. Goodsell
Download or read book Atomic Evidence written by David S. Goodsell and published by Springer. This book was released on 2016-08-04 with total page 179 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book will take an evidence-based approach to current knowledge about biomolecules and their place in our lives, inviting readers to explore how we know what we know, and how current gaps in knowledge may influence the way we approach the information. Biomolecular science is increasingly important in our everyday life, influencing the choices we make about our diet, our health, and our wellness. Often, however, information about biomolecular science is presented as a list of immutable facts, discouraging critical thought. The book will introduce the basic tools of structural biology, supply real-life examples, and encourage critical thought about aspects of biology that are still not fully understood.
Book Synopsis Computational Systems Bioinformatics - Proceedings Of The Conference Csb 2006 by : Peter Markstein
Download or read book Computational Systems Bioinformatics - Proceedings Of The Conference Csb 2006 written by Peter Markstein and published by World Scientific. This book was released on 2006-07-28 with total page 418 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume contains about 40 papers covering many of the latest developments in the fast-growing field of bioinformatics. The contributions span a wide range of topics, including computational genomics and genetics, protein function and computational proteomics, the transcriptome, structural bioinformatics, microarray data analysis, motif identification, biological pathways and systems, and biomedical applications. There are also abstracts from the keynote addresses and invited talks.The papers cover not only theoretical aspects of bioinformatics but also delve into the application of new methods, with input from computation, engineering and biology disciplines. This multidisciplinary approach to bioinformatics gives these proceedings a unique viewpoint of the field./a
Book Synopsis Transmission Electron Microscopy by : C. Barry Carter
Download or read book Transmission Electron Microscopy written by C. Barry Carter and published by Springer. This book was released on 2016-08-24 with total page 543 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text is a companion volume to Transmission Electron Microscopy: A Textbook for Materials Science by Williams and Carter. The aim is to extend the discussion of certain topics that are either rapidly changing at this time or that would benefit from more detailed discussion than space allowed in the primary text. World-renowned researchers have contributed chapters in their area of expertise, and the editors have carefully prepared these chapters to provide a uniform tone and treatment for this exciting material. The book features an unparalleled collection of color figures showcasing the quality and variety of chemical data that can be obtained from today’s instruments, as well as key pitfalls to avoid. As with the previous TEM text, each chapter contains two sets of questions, one for self assessment and a second more suitable for homework assignments. Throughout the book, the style follows that of Williams & Carter even when the subject matter becomes challenging—the aim is always to make the topic understandable by first-year graduate students and others who are working in the field of Materials Science Topics covered include sources, in-situ experiments, electron diffraction, Digital Micrograph, waves and holography, focal-series reconstruction and direct methods, STEM and tomography, energy-filtered TEM (EFTEM) imaging, and spectrum imaging. The range and depth of material makes this companion volume essential reading for the budding microscopist and a key reference for practicing researchers using these and related techniques.
Book Synopsis Botulinum Neurotoxins by : Andreas Rummel
Download or read book Botulinum Neurotoxins written by Andreas Rummel and published by Springer. This book was released on 2015-01-29 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The extremely potent substance botulinum neurotoxin (BoNT) has attracted much interest in diverse fields. Originally identified as cause for the rare but deadly disease botulism, military and terrorist intended to misuse this sophisticated molecule as biological weapon. This caused its classification as select agent category A by the Centers for Diseases Control and Prevention and the listing in the Biological and Toxin Weapons Convention. Later, the civilian use of BoNT as long acting peripheral muscle relaxant has turned this molecule into an indispensable pharmaceutical world wide with annual revenues >$1.5 billion. Also basic scientists value the botulinum neurotoxin as molecular tool for dissecting mechanisms of exocytosis. This book will cover the most recent molecular details of botulinum neurotoxin, its mechanism of action as well as its detection and application.
Download or read book X-PLOR written by Axel T. Brünger and published by Yale University Press. This book was released on 1992-01-01 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: X-PLOR is a highly sophisticated computer program that provides an interface between theoretical foundations and experimental data in structural biology, with specific emphasis on X-ray crystallography and nuclear magnetic resonance spectroscopy in solution of large biological macro-molecules. This manual to X-PLOR Version 3.1 presents the theoretical background, syntax, and function of the program and also provides a comprehensive list of references and sample input files with comments. It is intended primarily for researchers and students in the fields of computational chemistry, structural biology, and computational molecular biology.
Book Synopsis Computational Systems Bioinformatics by : Peter Markstein
Download or read book Computational Systems Bioinformatics written by Peter Markstein and published by Imperial College Press. This book was released on 2006 with total page 418 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume contains about 40 papers covering many of the latest developments in the fast-growing field of bioinformatics. The contributions span a wide range of topics, including computational genomics and genetics, protein function and computational proteomics, the transcriptome, structural bioinformatics, microarray data analysis, motif identification, biological pathways and systems, and biomedical applications. There are also abstracts from the keynote addresses and invited talks. The papers cover not only theoretical aspects of bioinformatics but also delve into the application of new methods, with input from computation, engineering and biology disciplines. This multidisciplinary approach to bioinformatics gives these proceedings a unique viewpoint of the field. Sample Chapter(s). Chapter 1: Exploring the Ocean''s Microbes: Sequencing the Seven Seas (122 KB). Contents: Exploring the Ocean''s Microbes: Sequencing the Seven Seas (M E Frazier et al.); Protein Network Comparative Genomics (T Ideker); Bioinformatics at Microsoft Research (S Mercer); Protein Fold Recognition Using Gradient Boost Algorithm (F Jiao et al.); Efficient Annotation of Non-Coding RNA Structures Including Pseudoknots via Automated Filters (C Liu et al.); Efficient Generalized Matrix Approximations for Biomarker Discovery and Visualization in Gene Expression Data (W Li et al.); Sorting Genomes by Translocations and Deletions (X Qi et al.); Detection of Cleavage Sites for HIV-1 Protease in Native Proteins (L You); Identifying Biological Pathways via Phase Decomposition and Profile Extraction (Y Zhang & Z Deng); Complexity and Scoring Function of MS/MS Peptide De Novo Sequencing (C Xu & B Ma); Simulating In Vitro Epithelial Morphogenesis in Multiple Environments (M R Grant et al.); and other papers. Readership: Research and application community in bioinformatics, systems biology, medicine, pharmacology and biotechnology. A useful reference for graduate researchers in bioinformatics and computational biology.
