Molecular Modelling: Principles and Applications (2nd Edition) (Paperback)

by Andrew Leach (Author)

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) --This text refers to an out of print or unavailable edition of this title.

Product Description
This important new edition is for graduate students studying Molecular Modelling, Computational Chemistry within Chemistry, Medicinal Chemistry and Biochemistry. Postgraduates and researchers in academia and in the chemical and pharmaceutical industries. This new edition introduces background theory and techniques of molecular modelling, also illustrates applications in studying physical, chemical and biological phenomena. It includes simple numerical examples and numerous explanatory figures and a colour plate section.

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Product Details

• Paperback: 768 pages
• Publisher: Prentice Hall; 2 edition (April 9, 2001)
• Language: English
• ISBN-10: 0582382106
• ISBN-13: 978-0582382107
• Product Dimensions: 9.1 x 6.7 x 1.7 inches
• Shipping Weight: 2.8 pounds (View shipping rates and policies)
• Average Customer Review: 4.5 out of 5 stars See all reviews (8 customer reviews)
• Amazon.com Sales Rank: #272,301 in Books (See Bestsellers in Books)

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Customer Reviews

Most Helpful Customer Reviews

28 of 29 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.

17 of 17 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)

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.

9 of 9 people found the following review helpful:

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

By	Ashutosh Jogalekar "(Joglekar)" (Atlanta, GA) - See all my reviews (REAL NAME)

In this book, Andrew Leach has done a great job in putting in almost every important concept, sundry as well as significant, from the field of computational chemistry and molecular modeling. From basic but very useful concepts like atom types, Z matrices, and force field parametrization, to advanced topics 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 Moelcular 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.