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Molecular dynamics simulations in st...

Kamberaj, Hiqmet.

Molecular dynamics simulations in statistical physicstheory and applications /

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Molecular dynamics simulations in statistical physicsby Hiqmet Kamberaj.
其他題名:	theory and applications /
作者:	Kamberaj, Hiqmet.
出版者:	Cham :Springer International Publishing :2020.
面頁冊數:	xv, 463 p. :ill., digital ;24 cm.
Contained By:	Springer eBooks
標題:	Statistical physics.
電子資源:	https://doi.org/10.1007/978-3-030-35702-3
ISBN:	9783030357023$q(electronic bk.)

Molecular dynamics simulations in statistical physicstheory and applications /
Kamberaj, Hiqmet.

Molecular dynamics simulations in statistical physicstheory and applications /[electronic resource] :by Hiqmet Kamberaj. - Cham :Springer International Publishing :2020. - xv, 463 p. :ill., digital ;24 cm. - Scientific computation,1434-8322. - Scientific computation..

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.

ISBN: 9783030357023$q(electronic bk.)

Standard No.: 10.1007/978-3-030-35702-3doiSubjects--Topical Terms:

183716
Statistical physics.

LC Class. No.: QC174.8 / .K363 2020

Dewey Class. No.: 530.1595

Molecular dynamics simulations in statistical physicstheory and applications /
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520 $a 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.
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