Customer Reviews

Molecular Mechanics Across Chemistry

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This is a very good overview of molecular mechanics usage in chemistry. It has a very complete coverage of the properties that are computable and and realistic examples of the computations and results. I highly recommend this book to people who wish to learn molecular mechanics uses in chemistry and to those who want to see property's compared at the molecular mechanics level of accuracy.

This book fills a valuable niche in being a specialist yet comprehensive volume on molecular mechanics (MM) and its applications. MM is one of the most useful computational and structural tools for examining molecular structure, conformation, energetics and intermolecular interactions. Originally developed by computational chemists, MM is now general and useful enough to be accessible to all kinds of scientists. The authors of this book take a very comprehensive approach to the methodology and applications of MM and their style is simple enough to be appreciated by all kinds of chemists.

The structure and form of force fields and their applications are both emphasized equally. The earlier part of the book deals with topics such as force field construction and parametrization using detailed experimental and high level quantum chemical data. A variety of force fields and the equations and parameters constituting them are carefully described. The limitations and strengths of force fields are also discussed with ample examples based on simple organic molecules. This part is then followed by a description of molecular dynamics (MD) and conformational searching. Throughout these discussions the authors emphasize the basic physicochemical principles underlying the techniques.

The second part of the book takes us through an extensive landscape of MM applications. These include problems of peptide, carbohydrate, nucleic acid, polymer and inorganic structures. There is a great chapter detailing the application of MM and docking in drug design through specific case studies involving key therapeutic examples, such as HIV protease and somatostatin. In fact the inclusion of hundreds of case studies is the great strength of the book, since it is hard to appreciate the value of a method in the absence of success stories. Varied examples from organic, biological and inorganic chemistry drive home the utility of MM.

MM continues to be developed and used extensively in pure and applied science and especially in the pharmaceutical and biotech industries. My only lament is that this book was written in 1997 and has not been updated to reflect recent developments in molecular dynamics, docking algorithms and conformational searching. Nonetheless it contains a wealth of information on basic and applied studies of molecular mechanics and should occupy a unique place on the shelves of chemical and biological scientists.

This text gives adequate explanation of the topics with detailed visual aids and applicable case studies performed by other authors. This is a great text for learning the basis and application of MM. I recommend having access to a program such as Gaussian or HyperChem in order to create your own examples.