416 J. Chem. Inf. Comput. Sci., Vol. 37, No. 2, 1997 The book could also be enhanced, for students and instructors, with exercises at the conclusion of each chapter. The book is successful at mixing theory and applications and at presenting the strengths and weaknesses of each. This is an important work and should be an important part of an advanced undergraduate or graduate level course in computational chemistry techniques. It is also an excellent reference work for workers in the field.
Matthew Clark Institute for Scientific Information CI960433E S0095-2338(96)00433-7
Computational Chemistry Using the PC. By Donald W. Rogers. VCH: New York. 1994. 247 pp. $65.00. ISBN 1-56081-672-4. Computational chemistry can be performed on a PC. With such an ambitious title, this book promises more than it delivers. The author sent this reviewer corrections in the mail. Some of the exercises had been published before, in American Laboratory, as mentioned in the foreword to the book. The first chapter concerns physical chemistry calculations and exercises. The answers to the exercises were most helpful in understanding the role of the PC in computing desired output values from estimated input values. Manual submission of new estimated values for several iterations of calculations was recommended by the author so that the correct value could be approached. Later exercises followed the same pattern. How to translate equations into computer language was not part of the text. The resulting example equations appeared in the accompanying calculation source code files and on disk. The author continued to use examples from physical chemistry in later chapters and did not branch out into areas involving chemical formulas, molecular weights, chemical composition, chemical structure, graph theory, molecular modeling, or quantum mechanics, all of which can be performed on a PC.
Charles E. Gragg Inter Nuts & Bolts, Inc. CI960436R S0095-2338(96)00436-2
Molecular Modeling from Virtual Tools to Real Problems. Edited by Thomas F. Kumosinski and Michael N. Liebman. ACS Symposium Series 576, American Chemical Society: Washington, DC. 1994. 516 pp with bibliographical references and index. $119.95. ISBN 0-8412-3042-0. Molecular Modeling is one of the ACS Symposium Seriessand as in the case of other similar monographssdeveloped from a symposium sponsored by the Division of Agricultural and Food Chemistry at the 205th National Meeting of the American Chemical Society, Denver, CO, March 28-April 2, 1993. A group of internationally recognized experts have organized this work in order to address the subject of “molecular modeling from
BOOK REVIEWS experiment to computation”. The growing interest in structure-function relationships in proteins has stimulated scientists to design useful experiments to study the functionality and then develop experimental and theoretical models to relate to structure. A variety of techniques are employed to determine protein structure at the secondary and tertiary levels. X-ray crystallography can provide detailed structure, but many proteins cannot be crystallized to a high degree of optical purity, and even when possible, the methodology is expensive in terms of time and cost. Reliable determination of the secondary structure can be obtained by applying less demanding methods such as circular dichroism (CD) and Fourier-transform infrared (FTIR) spectroscopy. The structural information, thus determined, can be further refined by molecular dynamics techniques. This book has been organized into three broad sections. The first section on “Molecular Structure: Experimental” contains chapters 2-10, in which the contributors have set the standards for designing and conducting appropriate experiments to obtain structural information. Emphasis has been placed on CD and FTIR techniques. Thomas Kumosinski and co-workers have presented an impressive panorama of work carried out at the Eastern Regional Research Center, U.S. Department of Agriculture, Philadelphia, PA. Chapter 6 titled “GlobalSecondary-Structure Analysis of Proteins in Solution” is very wellwritten and provides a systematic and sound approach to the determination of secondary structure using FTIR. The method of analysis based on fitting both amide I and II envelopes by nonlinear regression is rigorous and yet very practical in use. The validity and reliability of the method and analysis have been convincingly established. The second section titled “Molecular Structure: Analysis” includes chapters 11-21 on subjects, such as, implications of single amino acid substitution, comparison of spiral structures in wheat proteins, and modeling of biological pathways. Chapter 12 focuses on theoretical structure-function analysis of amino acid substitution in proteins. The effects of such computer “mutations” can be determined through a variety of computational techniques. Such techniques can provide molecular biologists with theoretical basis for undertaking point mutation projects in order to engineer protein molecules for specific purpose. The third section on “Molecular Interactions: Recognition” includes chapters 22-26 in which complex biological systems are studied through a combination of experimental and theoretical techniques. Chapter 23 is noteworthy in this regard as it deals with a fundamental question of protein-salt interactions that often result in changes in stability, structure, and state of aggregation of proteins in aqueous solutions. Molecular modeling techniques are highly useful in understanding such changes that have great importance in nature. Molecular Modeling is an authoritative compilation of foremost techniques used in studying structure-function relationships in proteins. The individual chapters are well-written, and the editors have done a superb job of presenting these together in a coherent manner. This work will become an essential reference for all those who are intrigued by the complexity of protein structure and aspire to engineer molecules for novel applications.
Narinder Singh UniVersity of Kansas Medical Center CI960438B S0095-2338(96)00438-6
