Molecular Modelling: Principles and Applications [Paperback]

Andrew R. Leach (Author)

Book Description

ISBN-10: 0582239338 | ISBN-13: 978-0582239333 | Publication Date: March 1997

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. Visit the accompanying website now at http://www.booksites.net/leach.

Editorial Reviews

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

--This text refers to an alternate Paperback edition.

See all Editorial Reviews

Product Details

• Paperback: 616 pages
• Publisher: Longman Pub Group (March 1997)
• Language: English
• ISBN-10: 0582239338
• ISBN-13: 978-0582239333
• Product Dimensions: 9.1 x 6.1 x 1.4 inches
• Shipping Weight: 2.2 pounds
• Average Customer Review: 4.6 out of 5 stars  See all reviews (11 customer reviews)
• Amazon Best Sellers Rank: #571,687 in Books (See Top 100 in Books)
  • #40 in Books > Professional & Technical > Professional Science > Chemistry > Physical & Theoretical > Quantum Chemistry

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Customer Reviews

Most Helpful Customer Reviews

31 of 32 people found the following review helpful:

5.0 out of 5 stars The best starting point for molecular modelling, May 18, 2000

By 

Luca Monticelli (Rhode Island, USA) - See all my reviews

This review is from: Molecular Modelling: Principles and Applications (Paperback)

This book is probably the best starting point if you are approaching molecular modelling for the first time. In the first part it contains a description of the models generally used to develop forcefields; I found the description of the molecular mechanics forcefields very clear and not oversimplified; then it describes the most common calculation methods, some tricks of the trade and some very interesting applications of molecular simulations (for example the basics of drug design, that I found particularly interesting). The book is not useful if you want to learn writing your own software for molecular modelling, but it's very useful for software users who want to understand how programs work and how to make the best choice among different calculation options (not an easy task for a biochemist). The author always provides the basic theory underlying molecular simulations, and the mathematical and physical parts enable the reader to understand the fundamentals of the most used methods (MD, MC and conformational analysis expecially). You don't need to be an expert in the computer field or in theorethical chemistry to enjoy the book: everyone who has a background in chemistry can take advantage of all the topics covered.

18 of 18 people found the following review helpful:

5.0 out of 5 stars Review by a molecular tyro, November 20, 2002

By 

Lee Kamentsky (Arlington, Ma USA) - See all my reviews
(REAL NAME)   

This review is from: Molecular Modelling: Principles and Applications (2nd Edition) (Paperback)

I'd like to recommend this book from the perspective of someone who is new to the field. I have only an informal background in chemistry and biology and an undergraduate physics degree that's 20 years old. Mr. Leach works through a broad range of material, from numeric solutions to the quantum equations for a molecule to algorithms for searching through the conformational space. His descriptions have to be concise in order to fit the enormous volume of material he has to cover, yet I found that I had no trouble following along. He often takes a historical approach. I found this effective. I would find myself wandering down blind alleys when examining the early solutions, then read the later art and have a greater appreciation for the problem than if the ultimate answer were presented first. I have been able to use much of the book as a practical guide in my work.

Frankly, I'm amazed that someone with a professional life can find the time to put together a book of this scope.

11 of 11 people found the following review helpful:

5.0 out of 5 stars Comprehensive and self-contained, July 1, 2005

By 

Ashutosh Jogalekar "Sciencecat" (Cambridge, MA USA) - See all my reviews
(VINE VOICE)    (REAL NAME)   

Amazon Verified Purchase

This review is from: Molecular Modelling: Principles and Applications (2nd Edition) (Paperback)

In this book, Andrew Leach has done a great job in describing almost every important concept, sundry as well as significant, from the field of computational chemistry and molecular modeling. From basic but very useful topics like atom types, Z matrices, and force field parametrization, to advanced ones like Ewald Sums and Low Mode Monte Carlo conformational searching, Leach gives due importance to everything. The discussions on quantum mechanics in the first few chapters are moderate on the mathematics without shying away from it, and provide just the right amount of detail. Later chapters cover the whole gamut of computational techniques, from molecular dynamics and molecular mechanics, to molecular similarity and QSAR. Examples that are relevant in chemistry and biology are scattered throughout the book and illustrate every key idea. There are many good books for computational chemistry and molecular modeling, and some are good for a few topics, others for other ones. However, if one wants to get a grip on all important topics in the area, I think this is the most comprehensive reference that one can look up.