Title Molecular modeling of proteins / Andreas Kukol, [editor]

Published Totowa, N.J. : Humana Press, ©2008

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Description 1 online resource (xi, 390 pages) : illustrations Series Methods in molecular biology ; v. 443 Methods in molecular biology (Clifton, N.J.) ; v. 443 Contents Molecular dynamics simulations / Erik R. Lindahl -- Monte Carlo simulations / David J. Earl and Michael W. Deem -- Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes / Jiali Gao [and others] -- Comparison of protein force fields for molecular dynamics simulations / Olgun Guvench and Alexander D. MacKerell, Jr. -- Normal modes and essential dynamics / Steven Hayward and Bert L. de Groot -- Calculation of absolute protein-ligand binding constants with the molecular dynamics free energy perturbation method / Hyung-June Woo -- Free energy calculations applied to membrane proteins / Christophe Chipot -- Molecular dynamics simulations of membrane proteins / Philip C. Biggin and Peter J. Bond -- Membrane-associated proteins and peptides / Marc F. Lensink -- Implicit membrane models for membrane protein simulation / Michael Feig -- Comparative modeling of proteins / Gerald H. Lushington -- Transmembrane protein models based on high-throughput molecular dynamics simulations with experimental constraints / Andrew J. Beevers and Andreas Kukol -- Nuclear magnetic resonance-based modeling and refinement of protein three-dimensional structures and their complexes / Gloria Fuentes, Aalt D.J. van Dijk, and Alexandre M.J.J. Bonvin -- Conformational changes in protein function / Haiguang Liu [and others] -- Protein folding and unfolding by all-atom molecular dynamics simulations / Hongxin Lei and Yong Duan -- Modeling of protein misfolding in disease / Edyta B. Małolepsza -- Identifying putative drug targets and potential drug leads : starting points for virtual screening and docking / David S. Wishart -- Receptor flexibility for large-scale in silico ligand screens : chances and challenges / B. Fischer, H. Merlitz, and W. Wenzel -- Molecular docking / Garrett M. Morris and Marguerita Lim-Wilby Summary Molecular modeling has undergone a remarkable transformation in the last 20 years, as biomolecular simulation moves from the realm of specialists to the wider academic community. Molecular Modeling of Proteins provides thorough introductions and a compilation of step-by-step methods applicable to problems faced by non-specialists - especially those new to the software packages used in molecular modeling. Tips on troubleshooting and avoiding common pitfalls are included in this book, along with chapters covering a wide range of subjects ranging from free energy calculation to applications for drug design. Written by an internationally distinguished panel of investigators and outlining the most striking developments in the field, Molecular Modeling of Proteins is an invaluable resource for those in the industry, as well as a cutting-edge reference for students and professionals in the fields of chemistry, biochemistry, biology, biophysics and bioinformatics Analysis modellen models eiwitten proteins simulatie simulation moleculaire biologie molecular biology modelleren modeling Molecular Biology (General) Moleculaire biologie (algemeen) Bibliography Includes bibliographical references and index Notes English Print version record Subject Proteins -- Structure -- Computer simulation Digital computer simulation. Computer simulation. Proteins -- Conformation. Computer Simulation Models, Molecular Protein Conformation Proteins -- chemistry simulation. Proteins -- Conformation Digital computer simulation Computer simulation Proteins -- Structure -- Computer simulation Genre/Form Laboratory manuals. Manuels de laboratoire. Form Electronic book Author Kukol, Andreas ISBN 9781597451772 1597451770

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