Computational Chemistry (Oxford Chemistry Primers) download epub

by W. Graham Richards,Guy H. Grant

W._Graham_Richards Guy_H._Grant Chemistry English

Epub Book: 1607 kb. | Fb2 Book: 1845 kb.

Computational Chemistry . .has been added to your Cart. Guy H. Grant is at University College, Dublin. W. Graham Richards is at University of Oxford.

Computational Chemistry . Series: Oxford Chemistry Primers (Book 29). Paperback: 96 pages. Grant and W. Graham Richards.

The first primer Organic Synthesis: The Roles of Boron and Silicon was published by Oxford University Press in 1991. As of 2017 there are 100 titles in the series, written by a wide range of authors. Computational Chemistry. 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. Computational Chemistry

Computational Chemistry. Oxford Chemistry Primers. Modern introduction to a fast growing area. Includes a wide range of examples and applications. Richards has excellent track record as textbook author and is recognised authority in field. Publication Date - May 1995. 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.

Computational Chemistry book.

William Graham Richards. Computer-Assisted Lead Finding and Optimization: Current Tools for Medicinal Chemistry. The use of computational chemistry in drug discovery has in the past been largely restricted to the use of empirical potential functions or semi-empirical quantum mechanics. Computer power is now offering the opportunity to employ high quality ab initio methods of the sort pioneered by Fritz Schaefer. Here the general scene of computational drug discovery is set and a specific problem where accurate methods are essential is introduced.

Computational Chemistry (Oxford Chemistry Primers) by Harvey, Jeremy, NEW Book, EUR 2. 2.

Chemical Instrumentation (Oxford Chemistry Primers),Richard P. Wayne. New listing Carbohydrate Chemistry: 99 (Oxford Chemistry Primers), Very Good Condition Book, EUR 1. 6. Computational Chemistry (Oxford Chemistry Primers) by Harvey, Jeremy, NEW Book, EUR 2.

Computational Chemistry (Oxford Chemistry Primers). by Guy H. Grant, W. ISBN 9780198557401 (978-0-19-855740-1) Softcover, Oxford University Press, 1995.

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.

Comments: (3)

Ricep

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.

Zadora

Good to get an introduction to the topic. Easy to read and follow. Not good for a deep understanding nor advanced course.

Quynaus

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.

Chemistry

Author: W. Graham Richards,Guy H. Grant
ISBN: 019855740X
Category: Science & Math
Subcategory: Chemistry
Language: English
Publisher: Oxford University Press; 1 edition (May 11, 1995)
Pages: 96 pages

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