Computational Chemistry (Oxford Chemistry Primers, 29) [Paperback]

Guy H. Grant (Author), W. Graham Richards (Author)

Book Description

ISBN-10: 019855740X | ISBN-13: 978-0198557401 | Publication Date: May 11, 1995 | Edition: 1

The uses of computers in chemistry are many and varied, from the modelling of solid state systems to the design of complex molecules which can be used as drugs. This text provides an introduction to the many methods currently used by practicing computational chemists and shows the value of computers in modern chemical research. The authors describe the various computational techniques available and explain how they can be applied to single molecules, to assemblies of molecules, and to molecules undergoing reaction. An introductory chapter outlines the hardware and software available, and looks at some applications and developments. Subsequent chapters cover quantum mechanics, molecular mechanics, statistical mechanics, the modelling of biomolecules, and drug design. While emphasizing the use of computers to model biological systems, the authors explain how the methods can be applied to a wide range of chemical problems.

Editorial Reviews

Review

`This is a very readable account of a subject which attempts to predict molecular structure, properties and reactivity using computational methods alone.' Aslib Book Guide, Vol. 60, No. 8, August 1995

About the Author

Guy H. Grant is at University College, Dublin. W. Graham Richards is at University of Oxford.

Product Details

• Paperback: 96 pages
• Publisher: Oxford University Press, USA; 1 edition (May 11, 1995)
• Language: English
• ISBN-10: 019855740X
• ISBN-13: 978-0198557401
• Product Dimensions: 9.7 x 7.6 x 0.2 inches
• Shipping Weight: 7.8 ounces (View shipping rates and policies)
• Average Customer Review: 4.0 out of 5 stars  See all reviews (2 customer reviews)
• Amazon Best Sellers Rank: #2,012,336 in Books (See Top 100 in Books)

Customer Reviews

Most Helpful Customer Reviews

8 of 8 people found the following review helpful:

5.0 out of 5 stars A concise introduction to Comp. Chem., August 30, 2001

By 

Jose R. Valverde Carrillo "jrvalverde" (EMBnet/CNB, Madrid Spain) - See all my reviews

This review is from: Computational Chemistry (Oxford Chemistry Primers, 29) (Paperback)

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.

7 of 7 people found the following review helpful:

3.0 out of 5 stars Conceptual, not practical foundation, December 17, 2003

By 

wiredweird "wiredweird" (Earth, or somewhere nearby) - See all my reviews
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This review is from: Computational Chemistry (Oxford Chemistry Primers, 29) (Paperback)

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.