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Title: Computational Chemistry (Oxford Chemistry Primers, 29) by Guy H. Grant, Richards Grant, W. Graham Richards ISBN: 0-19-855740-X Publisher: Oxford University Press Pub. Date: May, 1995 Format: Paperback Volumes: 1 List Price(USD): $16.95 |
Average Customer Rating: 4 (2 reviews)
Rating: 3
Summary: Conceptual, not practical foundation
Comment: What this book does, it does reasonably well. Its real strength is in the basic quantum mechanical principles that bind atoms and that cause molecualr interactions.
The authors carry this forward, using concise mathematics, to derive electron distributions and small-scale molecular conformations. The third chapter addresses conformations of larger molecules, starting with rigorous computations of each conformation's energy, then backing down to some approximation techniques. The fourth chapter packs in a number of concepts, prehaps too many: solvation, statistical mechanics, and a little bit of molecular mechanics. Chapter five skims over protein and DNA folding, and chapter 6 discusses small-molecule (drug) interactions with proteins.
Although the authors start the book noting the intense computational requirements, they never give explicit techniques for performing those computations efficiently. The math is the abstract form, close to the quantum mechanics, and rarely the form of a practical computation. In fact, the math is abstract enough that I'd be hard pressed to come up with real limits of integration in many cases. The authors make some effort to use their equations to support intuitive understanding, but sometimes focus too much on the formulas themselves instead of their meanings.
I can't fault the book for being written in 1995 - by the standards of computational chemistry, that's a bit dated now. Still, almost all of its references date from 1990 or earlier. They weren't the freshest even when the book was written.
The book does give a broad view, high-level survey of the quantum mechanical view of chemistry. It omits many more modern practices though: finite element approximations to molecule structure, grammar-based analysis of RNA folding, and Markov models for structure prediction. It also omits the knowledge needed to reduce abstract physics to practical calculations. Use this as an introductory survey, but use other books for knowledge you can put to work.
Rating: 5
Summary: A concise introduction to Comp. Chem.
Comment: This small booklet is an excellent introduction to computational chemistry for the novice. Provides an easy to read, description of the field, its methods, applications and utilization. Covers everything: 'ab initio' quantum mechanics, molecular mechanics and dynamics, modelling of biological macromolecules with a short introduction to sequence analysis, QSAR and computational pharmacology.
While it won't provide an in-depth view of the methods, it manages to convey enough detail to understand the basics. A must have for anyone desiring to enter the exciting field of Molecular Modelling.
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Title: Molecular Modelling: Principles and Applications (2nd Edition) by Andrew R. Leach ISBN: 0582382106 Publisher: Prentice Hall Pub. Date: 30 March, 2001 List Price(USD): $83.00 |
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Title: Essentials of Computational Chemistry : Theories and Models by Christopher J. Cramer ISBN: 0471485527 Publisher: John Wiley & Sons Pub. Date: 27 April, 2002 List Price(USD): $60.00 |
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Title: Understanding Molecular Simulation by Daan Frenkel, Berend Smit ISBN: 0122673514 Publisher: Academic Press Pub. Date: 15 October, 2001 List Price(USD): $62.95 |
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Title: Group Theory and Chemistry by David M. Bishop ISBN: 0486673553 Publisher: Dover Pubns Pub. Date: 14 January, 1993 List Price(USD): $14.95 |
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Title: Introduction to Computational Chemistry by Frank Jensen ISBN: 0471984256 Publisher: John Wiley & Sons Pub. Date: 09 December, 1998 List Price(USD): $70.00 |
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