04964nam 22007455 450 99641817930331620200704060936.03-030-35702-310.1007/978-3-030-35702-3(CKB)4100000010673430(DE-He213)978-3-030-35702-3(MiAaPQ)EBC6142488(PPN)24322589X(EXLCZ)99410000001067343020200319d2020 u| 0engurnn|008mamaatxtrdacontentcrdamediacrrdacarrierMolecular Dynamics Simulations in Statistical Physics: Theory and Applications[electronic resource] /by Hiqmet Kamberaj1st ed. 2020.Cham :Springer International Publishing :Imprint: Springer,2020.1 online resource (XV, 463 p. 65 illus., 21 illus. in color.) Scientific Computation,1434-83223-030-35701-5 Includes bibliographical references and index.Principles of Classical Mechanics -- Principles of Classical Thermodynamics -- Principles of Statistical -- Thermodynamics of Biological Phenomena -- Free Energy Calculation Methods Used in Computer Simulations -- Molecular Dynamics Methods in Simulations of Macromolecules -- Slow Collective Variables of Macromolecular Systems -- Information Theory and Statistical Mechanics -- Practical Aspects of Molecular Dynamics Simulations -- Sympletic and Time Reversible Integrator -- Index.This book presents computer simulations using molecular dynamics techniques in statistical physics, with a focus on macromolecular systems. The numerical methods are introduced in the form of computer algorithms and can be implemented in computers using any desired computer programming language, such as Fortran 90, C/C++, and others. The book also explains how some of these numerical methods and their algorithms can be implemented in the existing computer programming software of macromolecular systems, such as the CHARMM program. In addition, it examines a number of advanced concepts of computer simulation techniques used in statistical physics as well as biological and physical systems. Discussing the molecular dynamics approach in detail to enhance readers understanding of the use of this method in statistical physics problems, it also describes the equations of motion in various statistical ensembles to mimic real-world experimental conditions. Intended for graduate students and research scientists working in the field of theoretical and computational biophysics, physics and chemistry, the book can also be used by postgraduate students of other disciplines, such as applied mathematics, computer sciences, and bioinformatics. Further, offering insights into fundamental theory, it as a valuable resource for expert practitioners and programmers and those new to the field. .Scientific Computation,1434-8322PhysicsChemistry, Physical and theoreticalBioinformaticsAtomic structure  Molecular structure Materials sciencePhysical chemistryNumerical and Computational Physics, Simulationhttps://scigraph.springernature.com/ontologies/product-market-codes/P19021Theoretical and Computational Chemistryhttps://scigraph.springernature.com/ontologies/product-market-codes/C25007Computational Biology/Bioinformaticshttps://scigraph.springernature.com/ontologies/product-market-codes/I23050Atomic/Molecular Structure and Spectrahttps://scigraph.springernature.com/ontologies/product-market-codes/P24017Characterization and Evaluation of Materialshttps://scigraph.springernature.com/ontologies/product-market-codes/Z17000Physical Chemistryhttps://scigraph.springernature.com/ontologies/product-market-codes/C21001Physics.Chemistry, Physical and theoretical.Bioinformatics.Atomic structure  .Molecular structure .Materials science.Physical chemistry.Numerical and Computational Physics, Simulation.Theoretical and Computational Chemistry.Computational Biology/Bioinformatics.Atomic/Molecular Structure and Spectra.Characterization and Evaluation of Materials.Physical Chemistry.530.13Kamberaj Hiqmetauthttp://id.loc.gov/vocabulary/relators/aut843402MiAaPQMiAaPQMiAaPQBOOK996418179303316Molecular Dynamics Simulations in Statistical Physics: Theory and Applications1882011UNISA