LEADER 03955nam 2200481z 450 001 9910830664003321 005 20231217092728.0 010 $a3-527-69946-5 010 $a3-527-69953-8 010 $a3-527-69945-7 024 7 $a10.1002/9783527699452 035 $a(CKB)4330000000010735 035 $a(MiAaPQ)EBC6193105 035 $a(Au-PeEL)EBL6193105 035 $a(OCoLC)1154515605 035 $a(JP-MeL)3000111074 035 $a(NjHacI)994330000000010735 035 $a(EXLCZ)994330000000010735 100 $a20220817d ||| || 135 $aurcnu|||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 00$aMolecular simulations $efundamentals and practice /$fSaman Alavi 210 $aWeinheim$cWiley-VCH$dc2020 210 1$aWeinheim, Germany :$cWiley-VCH,$d[2020] 210 4$dİ2020 215 $a1 online resource (345 pages) 300 $aIncludes bibliographical references (p. 297-315) and index 311 $a3-527-34105-6 327 $aFront Matter -- Introduction -- Studying Systems from Two Viewpoints -- Classical Mechanics and Numerical Methods -- Intra- and Intermolecular Potentials in Simulations -- The Mechanics of Molecular Dynamics -- Probability Theory and Molecular Simulations -- Statistical Mechanics in Molecular Simulations -- Thermostats and Barostats -- Simulations of Structural and Thermodynamic Properties -- Simulations of Dynamic Properties -- Monte Carlo Simulations. 330 $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. 606 $6880-04/$1$aMolecular structure 615 0$aMolecular structure 676 $a541.22 686 $a431.1$2njb/09 686 $a541.22$2njb/09 700 $aAlavi$b Saman$01639445 801 1$bJP-MeL 906 $aBOOK 912 $a9910830664003321 996 $aMolecular simulations$93982439 997 $aUNINA