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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.
- Sales Rank: #411265 in Books
- Brand: Leach, Andrew R.
- Published on: 2001-04-09
- Original language: English
- Number of items: 1
- Dimensions: 9.10" h x 1.70" w x 6.80" l, 40.20 pounds
- Binding: Paperback
- 784 pages
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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
About the Author
Dr. Andrew Leach is a Group Leader in Computational Chemistry and Informatics at Glaxo Wellcome Research and Development.
Excerpt. © Reprinted by permission. All rights reserved.
Preface to the Second Edition
The impetus for this second edition is a desire to include some of the new techniques that have emerged in recent years and also extend the scope of the book to cover certain areas that were under-represented (even neglected) in the first edition. In this second volume there are three topics that fall into the first category (density functional theory, bioinformatics/protein structure analysis and chemoinformatics) and one main area in the second category (modelling of the solid state). In addition, of course, a new edition provides an opportunity to take a critical view of the text and to re-organise and update the material. Thus whilst much remains from the first edition, and this second book follows much the same path through the subject, readers familiar with the first edition will find some changes which I hope they will agree are for the better.
As with the first edition we initially consider quantum mechanics, but this is now split into two chapters. Thus Chapter 2 provides an introduction to the ab initio and semi-empirical approaches together with some examples of the uses of quantum mechanics. Chapter 3 covers more advanced aspects of the ab initio approach, density functional theory and the particular problems of the solid state. Molecular mechanics is the subject of Chapter 4 and then in Chapter 5 we consider energy minimisation and other 'static' techniques. Chapters 6, 7 and 8 deal with the two main simulation methods (molecular dynamics and Monte Carlo). Chapter 9 is devoted to the conformational analysis of 'small' molecules but also includes some topics (e.g. cluster analysis, principal components analysis) that are widely used in informatics. In Chapter 10 the problems of protein structure prediction and protein folding are considered; this chapter also contains an introduction to some of the more widely used methods in bioinformatics. In Chapter 11 we draw upon material from the previous chapters in a discussion of free energy calculations, continuum solvent models, and methods for simulating chemical reactions and defects in solids. Finally, Chapter 12 is concerned with modelling and chemoinformatics techniques for discovering and designing new molecules, including database searching, docking, de novo design, quantitative structure-activity relationships and combinatorial library design.
As in the first edition, the inexorable pace of change means that what is currently considered 'cutting edge' will soon become routine. The examples are thus chosen primarily because they illuminate the underlying theory rather than because they are the first application of a particular technique or are the most recent available. In a similar vein, it is impossible in a volume such as this to even attempt to cover everything and so there are undoubtedly areas which are under-represented. This is not intended to be a definitive historical account or a review of the current state-of-the-art. Thus, whilst I have tried to include many literature references it is possible that the invention of some technique may appear to be incorrectly attributed or a 'classic' application may be missing. A general guiding principle has been to focus on those techniques that are in widespread use rather than those which are the province of one particular research group. Despite these caveats I hope that the coverage is sufficient to provide a solid introduction to the main areas and also that those readers who are 'experts' will find something new to interest them.
Most helpful customer reviews
22 of 23 people found the following review helpful.
Review by a molecular tyro
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.
13 of 14 people found the following review helpful.
Comprehensive and self-contained
By Ash Jogalekar
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.
10 of 11 people found the following review helpful.
An excellent overview
By A Customer
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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