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.

Introduces the basics multi-particle system dynamics, expounding the practical techniques and the implementation of the molecular dynamics Describes the connection between the molecular dynamics and the information theory Discusses the Bootstrapping Swarm Artificial Neural Network, an improved version of the artificial neural network

Autorentext
Hiqmet Kamberaj received his Bachelor of Science (Physics) in 1996 from the University of Tirana and his Master of Science (Physics) from the University of Siegen in 2000. Hiqmet completed his Ph.D. (in Computational Physics) in 2005 at Manchester Metropolitan University and post-doctoral studies at the University of Minnesota, Arizona State University, and the National Institute of Nanotechnology (University of Edmonton). He was Dean of the Faculty of Engineering from January 2017 to September 2019. He is Professor at International Balkan University, Skopje, North Macedonia. In April 2020, he published the first book in Springer Nature in Computation Science Series. In September 2021, he published his second book at De Gruyter on Classical Mechanics as a textbook. Springer Nature published his third book in the Lecture Notes in Physics Series. The fourth book was published at Lambert Academic Publishing on October 6, 2022.

Inhalt
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.