000			03374nmm a2200313Ia 4500
005			20230705152725.0
008			200516s2020 gw ob 001 0 eng d
020			_a9783527699452 _q(electronic bk. ; _qobook)
020			_a3527699457 _q(electronic bk. ; _qobook)
020			_a9783527699537
020			_a3527699538
020			_a9783527699469 _q(electronic bk.)
020			_a3527699465
082			_a530.01/1 _223
100			_aAlavi, Saman. _922186
245			_aMolecular simulations : _bfundamentals and practice / _cSaman Alavi.
260			_aWeinheim : _bWiley-VCH, _c2020.
300			_a1 online resource (345 pages)
520			_aProvides hands-on knowledge enabling students of and researchers in chemistry, biology, and engineering to perform molecular simulations This book introduces the fundamentals of molecular simulations for a broad, practice-oriented audience and presents a thorough overview of the underlying concepts. It covers classical mechanics for many-molecule systems as well as force-field models in classical molecular dynamics; introduces probability concepts and statistical mechanics; and analyzes numerous simulation methods, techniques, and applications. Molecular Simulations: Fundamentals and Practice starts by covering Newton's equations, which form the basis of classical mechanics, then continues on to force-field methods for modelling potential energy surfaces. It gives an account of probability concepts before subsequently introducing readers to statistical and quantum mechanics. In addition to Monte-Carlo methods, which are based on random sampling, the core of the book covers molecular dynamics simulations in detail and shows how to derive critical physical parameters. It finishes by presenting advanced techniques, and gives invaluable advice on how to set up simulations for a diverse range of applications.-Addresses the current need of students of and researchers in chemistry, biology, and engineering to understand and perform their own molecular simulations -Covers the nitty-gritty ' from Newton's equations and classical mechanics over force-field methods, potential energy surfaces, and probability concepts to statistical and quantum mechanics -Introduces physical, chemical, and mathematical background knowledge in direct relation with simulation practice -Highlights deterministic approaches and random sampling (eg: molecular dynamics versus Monte-Carlo methods) -Contains advanced techniques and practical advice for setting up different simulations to prepare readers entering this exciting field Molecular Simulations: Fundamentals and Practice is an excellent book benefitting chemist, biologists, engineers as well as materials scientists and those involved in biotechnology.
504			_aIncludes bibliographical references and index.
590			_aJohn Wiley and Sons _bWiley Frontlist Obook All English 2020
650			_aPhysics _xSimulation methods. _922187
650			_aChemistry _xSimulation methods. _922188
650			_aMolecular biology _xSimulation methods. _922189
650			_aTECHNOLOGY & ENGINEERING _xMaterials Science _xGeneral. _2bisacsh _922190
650			_aChemistry _xSimulation methods. _2fast _0(OCoLC)fst00853416 _922188
650			_aPhysics _xSimulation methods. _2fast _0(OCoLC)fst01063102 _922187
856			_uhttps://doi.org/10.1002/9783527699452 _zWiley Online Library
999			_c13836 _d13836