Molecular Modelling: Principles and Applications - Softcover

Leach, Dr Andrew

Softcover

ISBN 10: 0582239338 ISBN 13: 9780582239333

Publisher: Prentice Hall, 1996

Synopsis

A broad and practical introduction to the major techniques employed in molecular modelling and computational chemistry. Split into two parts, the first covers the two major methods used to describe the interactions within a system - quantum mechanics and molecular mechanics. The second deals with the techniques that use such energy models, including minimisation, molecular dynamics, Monte Carlo simulations and conformational analysis.Molecular Modelling also discusses the use of more advanced methods, such as the calculation of free energies, simulation of chemical reactions and the use of database searching to design new molecules.

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About this title

Review

"Leach has already done the future of chemistry considerable service: I know of no better introduction to this subject"(Peter Atkins, University of Oxford)

"...this is a well-produced book - there are some attractive colour plates of molecular displays - whose great strength is the treatment of the principles, theory and alogrithms of modern molecular modelling. It is an important addition to the literature for both teaching and research." (Computers and Chemistry)

From the Back Cover

This important new edition is for postgraduate students of Chemistry, Medicinal Chemistry and Biochemistry studying Molecular Modelling and Computational Chemistry. The book will also be useful to researchers in academia and in the pharmaceutical and chemical industries and to those teaching or attending courses in molecular modelling.
This new edition provides background theory in the techniques of molecular modelling,
illustrated with applications form the physical, chemical and biological sciences. It includes simple numerical examples and numerous explanatory figures and a colour plate section.
Key changes in this new edition
* expanded coverage of materials science and solid-state modelling
* extended chapter on drug design and chemoinformatics
* new chapter on protein structure including bioinformatics
* expanded coverage of Density Functional Theory
Dr Andrew Leach is a Group Leader at Glaxo Wellcome Research and Development Limited and a Visiting Fellow at the Department of Chemistry, University of Southampton, UK

Edition details

• Publisher: Prentice Hall
• Publication date: 1996
• Language: English
• ISBN 10: 0582239338
• ISBN 13: 9780582239333
• Binding: Paperback
• Edition number: 1
• Number of pages: 616