Chemical Education Today
Molecular Mechanics across Chemistry Anthony K. Rappé and Carla J. Casewit. University Science Books: Sausalito, CA, 1997. 456 pp. 178 Figs., 61 tables, 12 special topic boxes. 10.5 × 7.25 × 1.25 in. ISBN 0-935702-77-6. $56.50.
As an introductory text to this field, this book can be quite informative. It covers the basics of molecular mechanics in a readable straightforward manner and it is pertinent to beginners and experienced modelers alike. The novice user will be exposed to the basics of molecular mechanics necessary to perform such calculations and their proper interpretation, while advanced users may find approaches to complement and amplify their ongoing studies. The text offers homework problems to help readers identify and understand the more important concepts introduced in the chapter. Answers are provided in one of the appendices. One slight drawback to the book is that although numerous references are cited, certain sections are not as up to date as they should be. In spite of this, the text is a good primer for use in the early education of molecular modeling students. The text is divided into 8 chapters, beginning with an Overview, followed by Organics, Peptides and Proteins, Drug Design, DNA, Synthetic Polymers, Inorganics, and Force Fields. Each chapter includes numerous informative homework assignments, references, further reading, and supplemental case studies sections denoted in boxes. In each section of a chapter the concept is introduced in a background section, which is followed by methods and results sections. The five appendices consist of Stereochemical Terms, Thermodynamic Corrections, Molecular Dynamics, Monte Carlo Sampling,
and Answers to Homework. The Organics chapter is especially well done, showing the traps and pitfalls that may occur in small-molecule work. The Peptides and Proteins section provides good grounding for work in this area and its discussion is deep enough to be of value to all in the field. The Drug Design chapter covers some basic concepts in this subject, but as expected cannot be an all-inclusive treatise on all aspects of this diverse field. The DNA chapter spans a large amount of material very well and is necessary to understand the current concepts important in this arena of molecular modeling. The Synthetic Polymers section tries to address basic issues but does not come as close to offering the rudiments of this field as some of the other chapters. The Inorganics chapter elucidates most of the important details required to begin serious molecular modeling experiments but is limited because of the shortcomings of molecular mechanics itself. The Force Fields section is too brief to be of value to an expert but it does provide a nice review and future perspective for the beginner thinking about parameterization problems and their associated limitations. Overall, the text provides a relatively solid and effective introduction to the field of molecular mechanics and would be a useful addition to any faculty, student, or institutional library, especially in light of recent advancements in the desktop molecular modeling field, where virtually anyone can gain insight into almost any chemical system. G. Craig Hill Department of Medicinal Chemistry School of Pharmacy University of the Pacific Stockton, CA 95209
JChemEd.chem.wisc.edu • Vol. 76 No. 3 March 1999 • Journal of Chemical Education
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