Statistical Mechanics Theory And Molecular Simulation
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Statistical Mechanics Theory And Molecular Simulation
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Author : Mark E. Tuckerman
language : en
Publisher: Oxford University Press
Release Date : 2023-08-02
Statistical Mechanics Theory And Molecular Simulation written by Mark E. Tuckerman and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-08-02 with Science categories.
Scientists are increasingly finding themselves engaged in research problems that cross the traditional disciplinary lines of physics, chemistry, biology, materials science, and engineering. Because of its broad scope, statistical mechanics is an essential tool for students and more experienced researchers planning to become active in such an interdisciplinary research environment. Powerful computational methods that are based in statistical mechanics allow complex systems to be studied at an unprecedented level of detail. This book synthesizes the underlying theory of statistical mechanics with the computational techniques and algorithms used to solve real-world problems and provides readers with a solid foundation in topics that reflect the modern landscape of statistical mechanics. Topics covered include detailed reviews of classical and quantum mechanics, in-depth discussions of the equilibrium ensembles and the use of molecular dynamics and Monte Carlo to sample classical and quantum ensemble distributions, Feynman path integrals, classical and quantum linear-response theory, nonequilibrium molecular dynamics, the Langevin and generalized Langevin equations, critical phenomena, techniques for free energy calculations, machine learning models, and the use of these models in statistical mechanics applications. The book is structured such that the theoretical underpinnings of each topic are covered side by side with computational methods used for practical implementation of the theoretical concepts.
Statistical Mechanics Theory And Molecular Simulation
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Author : Mark Tuckerman
language : en
Publisher: Oxford University Press
Release Date : 2010-02-11
Statistical Mechanics Theory And Molecular Simulation written by Mark Tuckerman and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-02-11 with Computers categories.
By uniting basic concepts in equilibrium and time-dependent statistical mechanics with modern computational techniques, the book provides a comprehensive view of how theory proceeds from concepts to model construction to practical algorithms.
Statistical Mechanics Theory And Molecular Simulation
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Author : Mark Tuckerman
language : en
Publisher: OUP Oxford
Release Date : 2010-02-11
Statistical Mechanics Theory And Molecular Simulation written by Mark Tuckerman and has been published by OUP Oxford this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-02-11 with Science categories.
Complex systems that bridge the traditional disciplines of physics, chemistry, biology, and materials science can be studied at an unprecedented level of detail using increasingly sophisticated theoretical methodology and high-speed computers. The aim of this book is to prepare burgeoning users and developers to become active participants in this exciting and rapidly advancing research area by uniting for the first time, in one monograph, the basic concepts of equilibrium and time-dependent statistical mechanics with the modern techniques used to solve the complex problems that arise in real-world applications. The book contains a detailed review of classical and quantum mechanics, in-depth discussions of the most commonly used ensembles simultaneously with modern computational techniques such as molecular dynamics and Monte Carlo, and important topics including free-energy calculations, linear-response theory, harmonic baths and the generalized Langevin equation, critical phenomena, and advanced conformational sampling methods. Burgeoning users and developers are thus provided firm grounding to become active participants in this exciting and rapidly advancing research area, while experienced practitioners will find the book to be a useful reference tool for the field.
Statistical Mechanics
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Author : Mark Edward Tuckerman
language : en
Publisher:
Release Date : 2010
Statistical Mechanics written by Mark Edward Tuckerman and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010 with Statistical mechanics categories.
This work contains a detailed review of classical and quantum mechanics, in-depth discussions of the most commonly used ensembles simultaneously with modern computational techniques such as molecular dynamics. It also covers important topics such as free-energy calculations, linear-response theory and critical phenomena.
Exploring Life Phenomena With Statistical Mechanics Of Molecular Liquids
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Author : Fumio Hirata
language : en
Publisher: CRC Press
Release Date : 2020-02-12
Exploring Life Phenomena With Statistical Mechanics Of Molecular Liquids written by Fumio Hirata and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-02-12 with History categories.
In a living body, a variety of molecules are working in a concerted manner to maintain its life, and to carry forward the genetic information from generation to generation. A key word to understand such processes is "water," which plays an essential role in life phenomena. This book sheds light on life phenomena, which are woven by biomolecules as warp and water as weft, by means of statistical mechanics of molecular liquids, the RISM and 3D-RISM theories, both in equilibrium and non-equilibrium. A considerable number of pages are devoted to basics of mathematics and physics, so that students who have not majored in physics may be able to study the book by themselves. The book will also be helpful to those scientists seeking better tools for the computer-aided-drug-discovery. Explains basics of the statistical mechanics of molecular liquids, or RISM and 3D-RISM theories, and its application to water. Provides outline of the generalized Langevin theory and the linear response theory, and its application to dynamics of water. Applies the theories to functions of biomolecular systems. Applies the theories to the computer aided drug design. Provides a perspective for future development of the method.
Understanding Molecular Simulation
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Author : Daan Frenkel
language : en
Publisher: Elsevier
Release Date : 2023-07-13
Understanding Molecular Simulation written by Daan Frenkel and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-07-13 with Science categories.
Understanding Molecular Simulation explains molecular simulation from a chemical-physics and statistical-mechanics perspective. It highlights how physical concepts are used to develop better algorithms and expand the range of applicability of simulations. Understanding Molecular Simulation is equally relevant for those who develop new code and those who use existing packages. Both groups are continuously confronted with the question of which computational technique best suits a given application. Understanding Molecular Simulation provides readers with the foundational knowledge they need to learn about, select and apply the most appropriate of these tools to their own work. The implementation of simulation methods is illustrated in pseudocodes, and their practical use is shown via case studies presented throughout the text. Since the second edition's publication, the simulation world has expanded significantly: existing techniques have continued to develop, and new ones have emerged, opening up novel application areas. This new edition aims to describe these new developments without becoming exhaustive; examples are included that highlight current uses, and several new examples have been added to illustrate recent applications. Examples, case studies, questions, and downloadable algorithms are also included to support learning. No prior knowledge of computer simulation is assumed. - Fully updated guide to both the current state and latest developments in the field of molecular simulation, including added and expanded information on such topics as molecular dynamics and statistical assessment of simulation results - Gives a rounded overview by showing fundamental background information in practice via new examples in a range of key fields - Provides online access to new data, algorithms and tutorial slides to support and encourage practice and learning
Molecular Dynamics Simulations In Statistical Physics Theory And Applications
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Author : Hiqmet Kamberaj
language : en
Publisher: Springer Nature
Release Date : 2020-03-20
Molecular Dynamics Simulations In Statistical Physics Theory And Applications written by Hiqmet Kamberaj and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-03-20 with Science categories.
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.
Molecular Dynamics Simulation
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Author : Giovanni Ciccotti
language : en
Publisher: MDPI
Release Date : 2018-10-08
Molecular Dynamics Simulation written by Giovanni Ciccotti and has been published by MDPI this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-10-08 with Science categories.
Printed Edition of the Special Issue Published in Entropy
Molecular Simulations
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Author : Saman Alavi
language : en
Publisher: John Wiley & Sons
Release Date : 2020-05-11
Molecular Simulations written by Saman Alavi and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-05-11 with Technology & Engineering categories.
Provides 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.
Quantum Modeling Of Complex Molecular Systems
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Author : Jean-Louis Rivail
language : en
Publisher: Springer
Release Date : 2015-10-13
Quantum Modeling Of Complex Molecular Systems written by Jean-Louis Rivail and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-10-13 with Science categories.
This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems. Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.