Protein Modelling

Protein Modelling
Author: Andrew Gamble
Publsiher: Springer
Total Pages: 332
Release: 2014-11-13
Genre: Science
ISBN: 9783319099767

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In this volume, a detailed description of cutting-edge computational methods applied to protein modeling as well as specific applications are presented. Chapters include: the application of Car-Parrinello techniques to enzyme mechanisms, the outline and application of QM/MM methods, polarizable force fields, recent methods of ligand docking, molecular dynamics related to NMR spectroscopy, computer optimization of absorption, distribution, metabolism and excretion extended by toxicity for drugs, enzyme design and bioinformatics applied to protein structure prediction. A keen emphasis is laid on the clear presentation of complex concepts, since the book is primarily aimed at Ph.D. students, who need an insight in up-to-date protein modeling. The inclusion of descriptive, color figures will allow the reader to get a pictorial representation of complicated structural issues.

Protein Actions Principles and Modeling

Protein Actions  Principles and Modeling
Author: Ivet Bahar,Robert L. Jernigan,Ken A. Dill
Publsiher: Garland Science
Total Pages: 336
Release: 2017-02-14
Genre: Science
ISBN: 9781351815017

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Protein Actions: Principles and Modeling is aimed at graduates, advanced undergraduates, and any professional who seeks an introduction to the biological, chemical, and physical properties of proteins. Broadly accessible to biophysicists and biochemists, it will be particularly useful to student and professional structural biologists and molecular biophysicists, bioinformaticians and computational biologists, biological chemists (particularly drug designers) and molecular bioengineers. The book begins by introducing the basic principles of protein structure and function. Some readers will be familiar with aspects of this, but the authors build up a more quantitative approach than their competitors. Emphasizing concepts and theory rather than experimental techniques, the book shows how proteins can be analyzed using the disciplines of elementary statistical mechanics, energetics, and kinetics. These chapters illuminate how proteins attain biologically active states and the properties of those states. The book ends with a synopsis the roles of computational biology and bioinformatics in protein science.

From Protein Structure to Function with Bioinformatics

From Protein Structure to Function with Bioinformatics
Author: Daniel John Rigden
Publsiher: Springer Science & Business Media
Total Pages: 330
Release: 2008-12-11
Genre: Science
ISBN: 9781402090585

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Proteins lie at the heart of almost all biological processes and have an incredibly wide range of activities. Central to the function of all proteins is their ability to adopt, stably or sometimes transiently, structures that allow for interaction with other molecules. An understanding of the structure of a protein can therefore lead us to a much improved picture of its molecular function. This realisation has been a prime motivation of recent Structural Genomics projects, involving large-scale experimental determination of protein structures, often those of proteins about which little is known of function. These initiatives have, in turn, stimulated the massive development of novel methods for prediction of protein function from structure. Since model structures may also take advantage of new function prediction algorithms, the first part of the book deals with the various ways in which protein structures may be predicted or inferred, including specific treatment of membrane and intrinsically disordered proteins. A detailed consideration of current structure-based function prediction methodologies forms the second part of this book, which concludes with two chapters, focusing specifically on case studies, designed to illustrate the real-world application of these methods. With bang up-to-date texts from world experts, and abundant links to publicly available resources, this book will be invaluable to anyone who studies proteins and the endlessly fascinating relationship between their structure and function.

Protein Structure by Distance Analysis

Protein Structure by Distance Analysis
Author: Henrik Bohr,S. Brunak
Publsiher: IOS Press
Total Pages: 364
Release: 1994
Genre: Distance geometry
ISBN: 4274022633

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Introduction to Protein Structure Prediction

Introduction to Protein Structure Prediction
Author: Huzefa Rangwala,George Karypis
Publsiher: John Wiley & Sons
Total Pages: 611
Release: 2011-03-16
Genre: Science
ISBN: 9781118099469

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A look at the methods and algorithms used to predict protein structure A thorough knowledge of the function and structure of proteins is critical for the advancement of biology and the life sciences as well as the development of better drugs, higher-yield crops, and even synthetic bio-fuels. To that end, this reference sheds light on the methods used for protein structure prediction and reveals the key applications of modeled structures. This indispensable book covers the applications of modeled protein structures and unravels the relationship between pure sequence information and three-dimensional structure, which continues to be one of the greatest challenges in molecular biology. With this resource, readers will find an all-encompassing examination of the problems, methods, tools, servers, databases, and applications of protein structure prediction and they will acquire unique insight into the future applications of the modeled protein structures. The book begins with a thorough introduction to the protein structure prediction problem and is divided into four themes: a background on structure prediction, the prediction of structural elements, tertiary structure prediction, and functional insights. Within those four sections, the following topics are covered: Databases and resources that are commonly used for protein structure prediction The structure prediction flagship assessment (CASP) and the protein structure initiative (PSI) Definitions of recurring substructures and the computational approaches used for solving sequence problems Difficulties with contact map prediction and how sophisticated machine learning methods can solve those problems Structure prediction methods that rely on homology modeling, threading, and fragment assembly Hybrid methods that achieve high-resolution protein structures Parts of the protein structure that may be conserved and used to interact with other biomolecules How the loop prediction problem can be used for refinement of the modeled structures The computational model that detects the differences between protein structure and its modeled mutant Whether working in the field of bioinformatics or molecular biology research or taking courses in protein modeling, readers will find the content in this book invaluable.

Protein Protein Complexes

Protein Protein Complexes
Author: Martin Zacharias
Publsiher: World Scientific
Total Pages: 400
Release: 2010-05-04
Genre: Science
ISBN: 9781908978547

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Given the immense progress achieved in elucidating protein–protein complex structures and in the field of protein interaction modeling, there is great demand for a book that gives interested researchers/students a comprehensive overview of the field. This book does just that. It focuses on what can be learned about protein–protein interactions from the analysis of protein–protein complex structures and interfaces. What are the driving forces for protein–protein association? How can we extract the mechanism of specific recognition from studying protein–protein interfaces? How can this knowledge be used to predict and design protein–protein interactions (interaction regions and complex structures)? What methods are currently employed to design protein–protein interactions, and how can we influence protein–protein interactions by mutagenesis and small-molecule drugs or peptide mimetics? The book consists of about 15 review chapters, written by experts, on the characterization of protein–protein interfaces, structure determination of protein complexes (by NMR and X-ray), theory of protein–protein binding, dynamics of protein interfaces, bioinformatics methods to predict interaction regions, and prediction of protein–protein complex structures (docking and homology modeling of complexes, etc.) and design of protein–protein interactions. It serves as a bridge between studying/analyzing protein–protein complex structures (interfaces), predicting interactions, and influencing/designing interactions. Contents: X-ray Study of Protein–Protein Complexes and Analysis of Interfaces (J Janin)A Structural Perspective on Protein–Protein Interactions in Macromolecular Assemblies (R P Bahadur)Energetics of Protein–Protein Interactions (I Jelezarov)Kinetics of Biomacromolecular Complex Formation: Theory and Experiment (G V Pachov et al.)Evolutionary Trace of Protein Functional Determinants (O Lichtarge)Protein–Protein Docking (A Saladin & C Prevost)Data-driven Docking: Using External Information to Spark the Biomolecular Rendez-vous (A S J Melquiond & A M J J Bonvin)High-Resolution Protein–Protein Docking (N London & O Schueler-Furman)Scoring and Refinement of Predicted Protein–Protein Complexes (M Zacharias)Motif-medicated Protein Interactions and Their Role in Disease (H Dinkel & H Sticht)Prediction and Calculation of Protein–Protein Binding Affinities and Mutation Effects (S Fiorucci et al.)Small-molecule Inhibitors of Protein–Protein Interactions (T Berg)Protein Dynamics and Drug Design: The Role of Molecular Simulations (G Morra et al.) Readership: Graduate students and researchers in bioinformatics and computational biology, biophysics, biochemistry, structural biology, and drug design. Keywords:Protein–Protein Interactions;Protein–Protein Complexes;Protein Design;Binding Interface, Protein Evolution;Structural Bioinformatics;Protein Interaction NetworkKey Features:Covers protein–protein interactions at the structural level in great detailDescribes the structure of protein–protein complexes, and also gives insight into the mechanism of complex formation and the forces that drive complex formationCovers to some degree the emerging field of designing new protein–protein interactions, i.e. how to interfere with protein–protein interactions that are of medical importance through drug design

Computational Methods for Protein Structure Prediction and Modeling

Computational Methods for Protein Structure Prediction and Modeling
Author: Ying Xu,Dong Xu,Jie Liang
Publsiher: Springer Science & Business Media
Total Pages: 408
Release: 2007-08-24
Genre: Science
ISBN: 9780387683720

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Volume One of this two-volume sequence focuses on the basic characterization of known protein structures, and structure prediction from protein sequence information. Eleven chapters survey of the field, covering key topics in modeling, force fields, classification, computational methods, and structure prediction. Each chapter is a self contained review covering definition of the problem and historical perspective; mathematical formulation; computational methods and algorithms; performance results; existing software; strengths, pitfalls, challenges, and future research.

Protein Folding and Drug Design

Protein Folding and Drug Design
Author: R.A. Broglia,L. Serrano,G. Tiana
Publsiher: IOS Press
Total Pages: 333
Release: 2007-10-26
Genre: Medical
ISBN: 9781607502807

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One of the great unsolved problems of science and also physics is the prediction of the three dimensional structure of a protein from its amino acid sequence: the folding problem. It may be stated that the deep connection existing between physics and protein folding is not so much, or in any case not only, through physical methods (experimental: X–rays, NMR, etc, or theoretical: statistical mechanics, spin glasses, etc), but through physical concepts. In fact, protein folding can be viewed as an emergent property not contained neither in the atoms forming the protein nor in the forces acting among them, in a similar way as superconductivity emerges as an unexpected coherent phenomenon taking place on a sea of electrons at low temperature. Already much is known about the protein folding problem, thanks, among other things, to protein engineering experiments as well as from a variety of theoretical inputs: inverse folding problem, funnel–like energy landscapes (Peter Wolynes), helix–coil transitions, etc. Although quite different in appearance, the fact that the variety of models can account for much of the experimental ?ndings is likely due to the fact that they contain much of the same (right) physics. A physics which is related to the important role played by selected highly conserved, “hot”, amino acids which participate to the stability of independent folding units which, upon docking, give rise to a (post–critical) folding nucleus lying beyond the highest maximum of the free energy associated to the process.