LEADER 04964nam 22007455 450 001 996418179303316 005 20200704060936.0 010 $a3-030-35702-3 024 7 $a10.1007/978-3-030-35702-3 035 $a(CKB)4100000010673430 035 $a(DE-He213)978-3-030-35702-3 035 $a(MiAaPQ)EBC6142488 035 $a(PPN)24322589X 035 $a(EXLCZ)994100000010673430 100 $a20200319d2020 u| 0 101 0 $aeng 135 $aurnn|008mamaa 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aMolecular Dynamics Simulations in Statistical Physics: Theory and Applications$b[electronic resource] /$fby Hiqmet Kamberaj 205 $a1st ed. 2020. 210 1$aCham :$cSpringer International Publishing :$cImprint: Springer,$d2020. 215 $a1 online resource (XV, 463 p. 65 illus., 21 illus. in color.) 225 1 $aScientific Computation,$x1434-8322 311 $a3-030-35701-5 320 $aIncludes bibliographical references and index. 327 $aPrinciples 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. 330 $aThis book presents computer simulations using molecular dynamics techniques in statistical physics, with a focus on macromolecular systems. The numerical methods are introduced in the form of computer algorithms and can be implemented in computers using any desired computer programming language, such as Fortran 90, C/C++, and others. The book also explains how some of these numerical methods and their algorithms can be implemented in the existing computer programming software of macromolecular systems, such as the CHARMM program. In addition, it examines a number of advanced concepts of computer simulation techniques used in statistical physics as well as biological and physical systems. Discussing the molecular dynamics approach in detail to enhance readers understanding of the use of this method in statistical physics problems, it also describes the equations of motion in various statistical ensembles to mimic real-world experimental conditions. Intended for graduate students and research scientists working in the field of theoretical and computational biophysics, physics and chemistry, the book can also be used by postgraduate students of other disciplines, such as applied mathematics, computer sciences, and bioinformatics. Further, offering insights into fundamental theory, it as a valuable resource for expert practitioners and programmers and those new to the field. . 410 0$aScientific Computation,$x1434-8322 606 $aPhysics 606 $aChemistry, Physical and theoretical 606 $aBioinformatics 606 $aAtomic structure   606 $aMolecular structure  606 $aMaterials science 606 $aPhysical chemistry 606 $aNumerical and Computational Physics, Simulation$3https://scigraph.springernature.com/ontologies/product-market-codes/P19021 606 $aTheoretical and Computational Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C25007 606 $aComputational Biology/Bioinformatics$3https://scigraph.springernature.com/ontologies/product-market-codes/I23050 606 $aAtomic/Molecular Structure and Spectra$3https://scigraph.springernature.com/ontologies/product-market-codes/P24017 606 $aCharacterization and Evaluation of Materials$3https://scigraph.springernature.com/ontologies/product-market-codes/Z17000 606 $aPhysical Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C21001 615 0$aPhysics. 615 0$aChemistry, Physical and theoretical. 615 0$aBioinformatics. 615 0$aAtomic structure  . 615 0$aMolecular structure . 615 0$aMaterials science. 615 0$aPhysical chemistry. 615 14$aNumerical and Computational Physics, Simulation. 615 24$aTheoretical and Computational Chemistry. 615 24$aComputational Biology/Bioinformatics. 615 24$aAtomic/Molecular Structure and Spectra. 615 24$aCharacterization and Evaluation of Materials. 615 24$aPhysical Chemistry. 676 $a530.13 700 $aKamberaj$b Hiqmet$4aut$4http://id.loc.gov/vocabulary/relators/aut$0843402 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a996418179303316 996 $aMolecular Dynamics Simulations in Statistical Physics: Theory and Applications$91882011 997 $aUNISA