Introduction to Practice of Molecular Simulation

• Author : Akira Satoh
• Publisher : Elsevier
• Release : 17 December 2010

This book presents the most important and main concepts of the molecular and microsimulation techniques. It enables readers to improve their skills in developing simulation programs by providing physical problems and sample simulation programs for them to use. Provides tools to develop skills in developing simulations programs Includes sample simulation programs for the reader to use Appendix explains Fortran and C languages in simple terms to allow the non-expert to use them

• Author : Sumit Sharma
• Publisher : Elsevier
• Release : 09 August 2019

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs presents the three major software packages used for the molecular dynamics simulation of nanocomposites. The book explains, in detail, how to use each of these packages, also providing real-world examples that show when each should be used. The latter two of these are open-source codes which can be used for modeling at no cost. Several case studies how each software package is used to predict various properties of

• Author : Mihai Ciocoiu
• Publisher : CRC Press
• Release : 26 June 2018

The development of advanced materials has become extremely important in the last decade, being widely used in academic and industrial research. This book examines the potential of advanced materials as well as nanotechnology to improve fiber science from fibril to fabric mode, to create better materials and products for a variety of aspects. The book presents research advances in materials behavior using fractal analysis, mathematical modeling and simulation, and other methods. Examined are electrical, mechanical, optical, and magnetic properties; size;

• Author : Alexandr A. Berlin,Roman Joswik,Nikolai I. Vatin
• Publisher : CRC Press
• Release : 17 July 2018

This new volume focuses on the limitations, properties, and models in the chemistry and physics of engineering materials that have potential for applications in several disciplines of engineering and science. Contributions range from new methods to novel applications of existing methods. The collection of topics in this volume reflects the diversity of recent advances in chemistry and physics of engineering materials with a broad perspective that will be useful for scientists as well as for graduate students and engineers. This

• Author : Akira Satoh
• Publisher : CRC Press
• Release : 03 February 2017

The main objective of the book is to highlight the modeling of magnetic particles with different shapes and magnetic properties, to provide graduate students and young researchers information on the theoretical aspects and actual techniques for the treatment of magnetic particles in particle-based simulations. In simulation, we focus on the Monte Carlo, molecular dynamics, Brownian dynamics, lattice Boltzmann and stochastic rotation dynamics (multi-particle collision dynamics) methods. The latter two simulation methods can simulate both the particle motion and the ambient

• Author : Rubin H. Landau,Manuel J Páez,Cristian C. Bordeianu
• Publisher : John Wiley & Sons
• Release : 10 July 2015

The use of computation and simulation has become an essential part of the scientific process. Being able to transform a theory into an algorithm requires significant theoretical insight, detailed physical and mathematical understanding, and a working level of competency in programming. This upper-division text provides an unusually broad survey of the topics of modern computational physics from a multidisciplinary, computational science point of view. Its philosophy is rooted in learning by doing (assisted by many model programs), with new scientific

• Author : Saman Alavi
• Publisher : John Wiley & Sons
• Release : 11 May 2020

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

• Author : Hiroyuki Ohshima
• Publisher : John Wiley & Sons
• Release : 26 September 2016

This encyclopedia uniquely concentrates on biocolloids and biointerfaces rather than the broader field of colloid and interface science. Biocolloids and biointerfaces are the youngest but increasingly prominent studied area of colloid and interface science, and this encyclopedia uses "soft particles" and "soft interface" as surface models in observing phenomena in biological systems. Provides a detailed description of the fundamental theories, dealing with the physicochemical and theoretical aspects of biocolloid and biointerface science Offers a detailed description of soft interfaces or

• Author : Amalia Stefaniu
• Publisher : BoD – Books on Demand
• Release : 18 December 2019

This book clearly explains the principles of in silico tools of molecular docking and molecular dynamics. It provides examples of algorithms and procedures proposed by different software programs for visualizing and identifying potential interactions in complexes of biochemical interest. The book is structured in six chapters, each of which discusses different molecular simulation methodologies and provides concrete examples of complexes interactions. In each chapter authors give an overview of the treated subject, a description of the methodologies used, and a

• Author : Keith E. Gubbins,Nick Quirke
• Publisher : Taylor & Francis
• Release : 11 August 1996

First published in 2004. Routledge is an imprint of Taylor & Francis, an informa company.

• Author : Mark Tuckerman
• Publisher : Oxford University Press
• Release : 11 February 2010

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.

• Author : Volker Bach,Luigi Delle Site
• Publisher : Springer
• Release : 01 July 2014

This book provides a broad description of the development and (computational) application of many-electron approaches from a multidisciplinary perspective. In the context of studying many-electron systems Computer Science, Chemistry, Mathematics and Physics are all intimately interconnected. However, beyond a handful of communities working at the interface between these disciplines, there is still a marked separation of subjects. This book seeks to offer a common platform for possible exchanges between the various fields and to introduce the reader to perspectives for

• Author : Veronika Brázdová,David R. Bowler
• Publisher : John Wiley & Sons
• Release : 16 April 2013

Many books explain the theory of atomistic computer simulations; this book teaches you how to run them This introductory "how to" title enables readers to understand, plan, run, and analyze their own independent atomistic simulations, and decide which method to use and which questions to ask in their research project. It is written in a clear and precise language, focusing on a thorough understanding of the concepts behind the equations and how these are used in the simulations. As a

• Author : James Wei,Morton M. Denn,John H. Seinfeld,Arup Chakraborty,Jackie Ying,Nicholas Peppas,George Stephanopoulos
• Publisher : Elsevier
• Release : 18 December 2001

In recent years chemical engineers have become increasingly involved in the design and synthesis of new materials and products as well as the development of biological processes and biomaterials. Such applications often demand that product properties be controlled with precision. Molecular modeling, simulating chemical and molecular structures or processes by computer, aids scientists in this endeavor. Volume 28 of Advances in Chemical Engineering presents discussions of theoretical and computational methods as well as their applications to specific technologies.

• Author : Benedict Leimkuhler,Christophe Chipot,Ron Elber,Aatto Laaksonen,Alan Mark,Tamar Schlick,Christoph Schütte,Robert Skeel
• Publisher : Springer Science & Business Media
• Release : 22 March 2006

Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding methods and schemes for sampling complex landscapes; membrane simulations; free energy calculation; and techniques for improving ergodicity. The book is meant to be useful for practitioners in the