— — < < Book Review Reviews in Computational Chemistry, Volume 7. Edited by Kenny B. Lipkowitz and Donald B. Boyd, VCH Publishers, Inc., New York, 1996, xxiii q 414 pp. ISBN 1-56081-915-4 This volume will make an excellent addition to the collection of any computational chemist or any scientist who is interested in molecular modeling and computer-aided drug design. It compiles some reviews and tutorials on several different, but im- portant topics in computational chemistry. There are a total of six chapters and an appendix. Two chapters are on searching molecular structure databases, one chapter on methods and applications of combined quantum mechanical and molecular mechanical force fields in statistical mechanical and molecular dynamics simulations, two chapters on density functional theory and its applications, and one chapter on theoretical prediction of vibrational circular dichroism spectra. The first two chapters are reviews on creating and searching molecular structural databases. In Chapter 1, G. M. Downs and P. Willet described methods for measuring similarity in molecular structures and the similarity searching systems of two- and three-dimensional molecular structure databases. In Chapter 2, A. C. Good and J. S. Mason provided tutorials on searching three-dimensional structure databases and showed how to integrate them with the available computational tools to optimize the rational drug design process. In Chapter 3, J. Gao summarized the methodologies and applications of combined Quantum Ž . Mechanics and Molecular Mechanics QMrMM potentials in statistical mechanical Monte Carlo and molecular dynamics simulations. Chapters 4 and 5 are reviews of density functional theory which is getting popular very recently in the tradi- tional ab initio quantum chemistry community. In Chapter 4, L. J. Bartolotti and K. Flurchick gave an Ž . introduction to density functional theory DFT , and in Chapter 5, A. St.-Amant reviewed the prac- tical aspects of density functional theory and its performance in modeling molecular structure, en- ergies, and vibrational frequencies. In Chapter 6, D. Yang and A. Rauk reviewed the theory and applications of quantum mechanical calculations of vibrational circular dichroism intensities. The Ž . Appendix by Prof. D. B. Boyd lists more than 2,500 programs for molecular modeling, computational chemistry, de novo molecular design, quanti- tative structure ] property relationships, synthesis planning, and other facets of computer-aided molecular science. A brief description of each pro- gram is given together with the names, addresses, telephone numbers and electronic mail addresses of the people to contact with the programs. This Appendix is very informative and comprehensive. Any one who wants to track down a computational tool of interest will find this appendix use- ful. This volume displays an excellent selection of topics, covering both methodologies and tutorials, of current interest in computational chemistry. The references are excellent, most of them are quite recent. However, there seems a repetition of con- Ž . tents introduction to density functional theory in Chapters 4 and 5. This part also appears to be the victim of the time we live in, as the latest develop- ment in density functional theory, the hybrid Hartree ] Fockr density functional theory of Becke, is not mentioned in either of the chapters. Recent literature indicates that Becke’s hybrid functionals are the most promising among the available functionals. Overall, the chapters are well written and the book is well organized. Anyone who is doing or intend to do computational research on molecular structure and design should seriously consider purchasing this book for his or her personal library. XUEFENG ZHOU East Tennessee State University J Comput Chem 18:1327, 1997 Q 1997 by John Wiley & Sons CCC 0192-8651 / 97 / 101327-01

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— —< <

Book Review

Reviews in Computational Chemistry, Volume 7.Edited by Kenny B. Lipkowitz and Donald B. Boyd,VCH Publishers, Inc., New York, 1996, xxiii q414 pp. ISBN 1-56081-915-4

This volume will make an excellent addition tothe collection of any computational chemist or anyscientist who is interested in molecular modelingand computer-aided drug design. It compiles somereviews and tutorials on several different, but im-portant topics in computational chemistry. Thereare a total of six chapters and an appendix. Twochapters are on searching molecular structuredatabases, one chapter on methods and applica-tions of combined quantum mechanical andmolecular mechanical force fields in statistical me-chanical and molecular dynamics simulations, twochapters on density functional theory and its appli-cations, and one chapter on theoretical predictionof vibrational circular dichroism spectra.

The first two chapters are reviews on creatingand searching molecular structural databases. InChapter 1, G. M. Downs and P. Willet describedmethods for measuring similarity in molecularstructures and the similarity searching systems oftwo- and three-dimensional molecular structuredatabases. In Chapter 2, A. C. Good and J. S.Mason provided tutorials on searching three-di-mensional structure databases and showed how tointegrate them with the available computationaltools to optimize the rational drug design process.In Chapter 3, J. Gao summarized the methodo-logies and applications of combined Quantum

Ž .Mechanics and Molecular Mechanics QMrMMpotentials in statistical mechanical Monte Carloand molecular dynamics simulations. Chapters 4and 5 are reviews of density functional theorywhich is getting popular very recently in the tradi-tional ab initio quantum chemistry community. InChapter 4, L. J. Bartolotti and K. Flurchick gave an

Ž .introduction to density functional theory DFT ,

and in Chapter 5, A. St.-Amant reviewed the prac-tical aspects of density functional theory and itsperformance in modeling molecular structure, en-ergies, and vibrational frequencies. In Chapter 6,D. Yang and A. Rauk reviewed the theory andapplications of quantum mechanical calculationsof vibrational circular dichroism intensities. The

Ž .Appendix by Prof. D. B. Boyd lists more than2,500 programs for molecular modeling, computa-tional chemistry, de novo molecular design, quanti-tative structure]property relationships, synthesisplanning, and other facets of computer-aidedmolecular science. A brief description of each pro-gram is given together with the names, addresses,telephone numbers and electronic mail addressesof the people to contact with the programs. ThisAppendix is very informative and comprehensive.Any one who wants to track down a computa-tional tool of interest will find this appendix use-ful.

This volume displays an excellent selection oftopics, covering both methodologies and tutorials,of current interest in computational chemistry. Thereferences are excellent, most of them are quiterecent. However, there seems a repetition of con-

Ž .tents introduction to density functional theory inChapters 4 and 5. This part also appears to be thevictim of the time we live in, as the latest develop-ment in density functional theory, the hybridHartree]Fockr density functional theory of Becke,is not mentioned in either of the chapters. Recentliterature indicates that Becke’s hybrid functionalsare the most promising among the available func-tionals. Overall, the chapters are well written andthe book is well organized. Anyone who is doingor intend to do computational research on molecu-lar structure and design should seriously considerpurchasing this book for his or her personallibrary.

XUEFENG ZHOU

East Tennessee State University

J Comput Chem 18:1327, 1997Q 1997 by John Wiley & Sons CCC 0192-8651 / 97 / 101327-01