Molecular Modelling: Principles and Applications

Name: Molecular Modelling: Principles and Applications
Rating: 4 (3 reviews)

ISBN-10: 0582382106
ISBN-13: 9780582382107
Series: Molecular Modelling
Category: Molecular structure.
Pages: 744
Language: English
Published: 2001
Publisher: Pearson Education
Author: Andrew R. Leach

Description

This book provides a detailed description of the techniques employed in molecular modeling and computational chemistry. The first part of the book covers the two major methods used to describe the interactions within a system (quantum mechanics and molecular mechanics). The second part then deals with techniques that use such energy models, including energy minimization, molecular dynamics, Monte Carlo simulations and conformational analysis. The author also discusses the use of more advanced modeling techniques such as the calculation of free energies and the simulation of chemical reactions. In addition he considers aspects of both chemoinformatics and bioinformatics and techniques that can be used to design new molecules with specific properties. Copyright © Libri GmbH. All rights reserved.