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Computational Chemistry (Oxford Chemistry Primers) [Paperback]

Guy H. Grant , W. Graham Richards

Price: £16.99 & FREE Delivery in the UK. Details
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Book Description

30 Mar 1995 019855740X 978-0198557401
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 Primer provides an introduction to the many methods currently used by practising computational chemists and shows the value of computers in modern chemical research.

In this clearly written text, 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. Whilst emphasizing the use of computers to model biological systems, and the authors explain how the methods can be applied to a whole range of chemical problems.

This primer will give students of chemistry a sound appreciation of the many ways in which modern computational methods can be used to solve real chemical problems.

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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.

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Amazon.com: 4.3 out of 5 stars  3 reviews
9 of 9 people found the following review helpful
5.0 out of 5 stars A concise introduction to Comp. Chem. 30 Aug 2001
By Jose R. Valverde Carrillo - Published on Amazon.com
Format: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.
8 of 8 people found the following review helpful
3.0 out of 5 stars Conceptual, not practical foundation 17 Dec 2003
By wiredweird - Published on Amazon.com
Format:Paperback|Verified Purchase
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.
0 of 1 people found the following review helpful
5.0 out of 5 stars Good for introduction to the topic 6 Mar 2012
By bluemoon - Published on Amazon.com
Format:Paperback|Verified Purchase
Good to get an introduction to the topic. Easy to read and follow. Not good for a deep understanding nor advanced course.
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