178 J. Chem. Inf. Comput. Sci., Vol. 39, No. 1, 1999
BOOK REVIEWS
BOOK REVIEWS Molecular Modeling on the PC. By Matthew F. Schlecht. Wiley-VCH: New York. 1998. xviii + 763 pp. $100.00. ISBN 0-471-18567-1.
Chemical Librarianship: Challenges and Opportunities. Edited by Arleen N. Somerville. Haworth Press, Inc.: New York. 1997. 228pp. ISBN 0-7890-0388-0. List price $49.95.
In his acknowledgments, Matthew Schlecht states that Molecular Modeling on the PC was 10 years in development. The amount of material the book contains makes that statement easy to believe; there are 993 nonrepeating references. Molecular Modeling on the PC is actually two books in one. Approximately half is what the title suggests: a discussion of theories and practices of modeling molecular structures on a desktop computer. There is a particularly extensive discussion of the various types of force fields. Modeling in this context refers to molecular mechanics and SCF methods, rather than ab initio, DFT, or more computationally intensive procedures. The other half of the book provides illustrations and examples in the form of an extensive tutorial for the software product PCMODEL. The two halves are not contiguous, and problems are illustrated as they are discussed. This approach works well if you happen to have PCMODEL, as this reviewer does, but it is probably less useful for those using AMBER, CHARMM, or some other product. (PCMODEL uses the MMX force field.) Molecular Modeling on the PC still seems an excellent value for the price, considering the very large amount of information it contains. The depth of coverage of PCMODEL will be a great help to anyone just starting to use it, since PCMODEL itself comes with adequate but rudimentary documentation. There are worked-out exercises for investigating molecular surfaces and volumes (including one for finding the enclosed volume of dodecahedrane, with obvious extension to fullerenes), torsional rotation barriers, NMR spectrum simulation, π-systems, hydrogen bonding, organometallics, substructure docking, reactive intermediates, and transition states. Thus, most of the capabilities of molecular modeling are illustrated with examples rather than merely being discussed hypothetically. The book also includes a diskette that contains input files for many of the exercises as well as an HTML file of links to molecular modeling resources on the Internet. I suppose everyone wants to see better coverage of his or her particular areas of interest; I would like to have seen an example of the use of the equivalence parameters unique to the MMX input file format. There are the inevitable few typos, and the contents of Figures 5-47 and 5-49 are reversed. Molecular Modeling on the PC will be invaluable to anyone just starting to employ molecular modeling as a research tool and using PCMODEL to do so. Its usefulness to those with prior experience in molecular modeling or with different software is likely to depend on the level of experience one has and how different the software is. Since any molecular mechanics software will perform many of the same tasks, the vast bibliography should be useful to anyone active in the field. This review was written by Gordon Cash in his private capacity. No official support or endorsement by the Environmental Protection Agency is intended or should be inferred.
This book is a series of 13 monographs on chemical librarianship, which was simultaneously co-published in Science and Technology Libraries 16, 3/4 1997. The first eight chapters focus on the issues in teaching undergraduate chemistry students how to take advantage of the body of chemical information. The remaining five discuss usage patterns of information resources and collections management. The authors are experienced librarians sharing their strategies and experiences in incorporating chemical information into the chemistry curriculum. It is not a theoretical discussion but a description of the authors’ practical experiences in teaching chemical information classes. The first article, by Arleen Somerville and Carol Carr, includes 10 important planning factors for preparing a chemical information course. Gary Wiggins reviews how chemical information education is structured at a variety of Universities, specifically discussing the pros and cons of separate courses vs integration into other courses. A monograph by Alison Scott Ricker describes how to partner with the chemistry faculty to teach an information course, and features a syllabus and sample assignments. Other chapters describe the authors’ experiences in developing and implementing chemical information classes in conjunction with the chemistry faculty, classes, and laboratories. An article on the impact of the TOC/DOC electronic table-of-contents system at Caltech demonstrates that easy access increases the use of information resources. There is also an in-depth study of the patterns of usage for electronic information at the University of Illinois at Chicago over a period of four years. There are two discussions of strategies for serials collection management, which may be interesting for librarians developing collection strategies in these trying times. While the book focuses on the academic environment, the final chapter describes the role of the library and librarian in a corporate setting. This book will be most useful to college or university librarians who are setting up programs to teach students to use the array of electronic and print information sources available to them. Its main benefit is helping librarians to avoid the problems encountered by the authors. As the humorist Josh Billings (Henry Wheeler Shaw) said, “It’s a wise man who profits by his own experience, but it’s a good deal wiser one who lets the rattlesnake bite the other fellow”.
Gordon G. Cash United States EnVironmental Protection Agency CI980431P 10.1021/ci980431p
Matthew Clark Institute for Scientific Information (ISI) CI980432H 10.1021/ci980432h
