Molecular Modelling: Principles and Applications

Andrew R. Leach

ISBN 10: 0582239338 / ISBN 13: 9780582239333

Published by Longman Pub Group, 1997

About this Item

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Bibliographic Details

• Title: Molecular Modelling: Principles and Applications
• Publisher: Longman Pub Group
• Publication Date: 1997
• Language: English
• ISBN 10: 0582239338
• ISBN 13: 9780582239333
• Binding: paperback
• Condition: Good

About this title

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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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)