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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31 of 32 found the following review helpful:
 The best starting point for molecular modelling May 18, 2000
By Luca Monticelli
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 found the following review helpful:
Review by a molecular tyro Nov 20, 2002
By Lee Kamentsky
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 found the following review helpful:
Comprehensive and self-contained Jul 01, 2005
By Ashutosh Jogalekar
"Sciencecat"
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.
9 of 9 found the following review helpful:
 Good overview of the field Nov 21, 2001
By I_T
"techie-dude"
Leach provides a very good overview of the entire computational chemistry field, discussing everything from ab initio quantum mechanical methods to molecular mechanics. The book is fairly easy to read and is appropriate for beginners. However, I did detect certain typographical errors in sections of the book discussing QM methods that may confuse those just being introduced to the field. Hopefully these will be removed in later printings. For a more detailed discussion of QM methods try Introduction to Computational Chemistry by Jensen.
8 of 8 found the following review helpful:
An excellent overview Jun 04, 2004
Good:
This book gives an excellent overview of molecular simulation techniques starting with quantum mechanics ab initio type calculations and going up through molecular dynamics and polymer simulation. It gives a good step up from your standard physical chemistry text (such as Atkins or Chang) to being able to read the literature on modern molecular modelling techniques. Bad:
The treatment of many methods is somewhat superficial.
The book was first written in 1996 and updated in 2000 - it is starting to get a bit out of date. Overall I would recommend this as a solid introduction and reference.
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based on 11 reviews
