Molecular Simulations: Fundamentals and Practice

Paperback / softback
Addressing the need of chemistry, biology and engineering students to understand and perform their own molecular simulations, the author introduces the fundamentals of molecular modeling for a broad, practice-oriented audience and presents versatile practical applications. The book presents a thorough overview of the underlying concepts. Starting out with Newton's equations, it moves on to force-field methods for modelling potential energy surfaces. The author gives an account of probability concepts and subsequently introduces statistical and quantum mechanics. In addition to Monte-Carlo methods, the core of the text covers molecular dynamics simulations in detail and shows how to derive critical physical parameters. The background knowledge required in physics, chemistry and mathematics is given when needed and together with the simulation methodology. The whole is rounded off with a look at advanced techniques and gives invaluable advice on how to set up simulations for a diverse range of applications, preparing readers for their own endeavors in this exciting field.