BOOK REVIEWS
J. Chem. Inf. Comput. Sci., Vol. 38, No. 5, 1998 939
BOOK REVIEWS Asymptotics and Extrapolation . By Guido Walz. Akademie Verlag: Berlin, Germany. 330 pp 1996. $85.00. ISBN 3-05501732-3. Hardcopy. This book surveys extrapolation methods used to accelerate the convergence of sequences important in numerical analysis, in particular, numbers, vectors, or matrixes. Although extrapolative techniques are used to accelerate the sequence in question, the sequence must first pass a necessary condition of being able to undergo an asymptotic expansion. The author purports that the book corrects a long-standing problem that most of the authors in the field had committed; namely, not acknowledging the work of others in the field. The most dramatic example given is that a famous extrapolative technique, developed in 1927, was identical in eVery way to a technique published in 1654! This book is divided into two parts, the first one dealing with asymptotic expansion, while the second one is devoted to extrapolation methods. This book cannot be recommended for most chemists and information professionals for two reasons: 1. Not many of the latter scientists have need for analyzing converging sequences. 2. There are no worked examples given, despite the claims of the publisher that a large number of examples are given.
Norman J. Santora R. W. Johnson Pharmaceutical Research Institute CI980421O S0095-2338(98)00421-1
Molecular Modeling: Principles and Applications. By Andrew R. Leach. Addison Wesley Longman Limited: Essex, England, 1996. 595 pp. ISBN 0-582-23933-8. $35 Enormous progress has been made in computational chemistry, thanks to the increasing performance of workstations and power and ease of use of software like Macromodel and Spartan as well as heavy competition among commercial software vendors and wider accessibility of workhorse programs like Gaussian, Gamess, and AMBER. Molecular modeling is now present in virtually every lab, including teaching labs at all levels. However, “black-box” software is a double-edged sword: on one hand, it expands and popularizes the use of molecular modeling; on the other hand, it allows inappropriate use of computational methods for specific problems. Leach’s book can encourage the former and minimize the latter. He provides an excellent introduction to the whole range of computational methods used in chemistry, a considerable and unparalleled achievement. Leach provides a pedagogical introduction and practical guidebook to each area of molecular modeling. The book will provide a way for interested chemists to become versed in the basic principles and appropriate applications of molecular modeling. The book consists of 10 chapters. It is written in a conversational style and provides a thorough set of useful references, covering the literature up to 1995. Each chapter of the book begins with a conceptual description of the theoretical background to a technique and goes on to consider its application to real-chemical problems. There is a good summary of relevant mathematical concepts and equations in Chapter 1. Chapters 2 and 3 cover the two major computational methods applied to moleculessquantum mechanics and molecular mechanics. These chapters are very good but not particularly distinguished from treatments in many other books. Leach’s chapters are very concise given the huge subject covered. Chapters 4-7 are the best and most unique parts of the book. The author is especially gifted at explaining complex concepts clearly and succinctly. The ample schemes and tables are well-illustrated and easy to follow, and the color pictures nicely demonstrate the power of molecular modeling.
Chapter 4 begins with the definition of the minimization problem. An excellent discussion of the concepts involved for each minimization method is given, for both minima and saddle points. Next follow sections on the applications of energy minimization in chemistry. The theoretical investigations of transition structures in organic reactions especially pericyclic reactions are highlighted. Chapters 5-7 are concerned with molecular dynamics and Monte Carlo methods. The presentation starts with general principles and works through a very useful description of the practical aspects of computer simulation: how to set up and run a simulation, how to monitor the equilibration, and how to analyze the results. The discussion of cutoff problems and how to avoid them is especially interesting. Many sections are written in a “question and answer” format and are very readable. Good literature citations are also provided for those seeking more in-depth information on particular topics. Chapter 8 gives the reader a brief glimpse of the overview of conformational analysis. The topics that are covered briefly include systematic and random search methods, genetic algorithms, distance geometry, simulated annealing, and pattern recognition. Chapters 9 and 10 focus on special topics: free energy simulation, solvation models, modeling reactions in solution and enzymes, and rational drug design. Docking methods are briefly, but clearly, surveyed. Three slight criticisms reflect the rapid development in this field. (1) In the description of quantum chemistry, the book misses the exciting new developments in density functional theory (DFT) in the 1990s. DFT with hybrid functionals has become the method of choice for exploring organic chemistry. The book, however, devotes only three pages to an introduction of traditional Local Density Approximation approach with limited applications to solids. (2) Although the balance between rigor and accessibility usually is appropriate, certain topics are oversimplified, such as in Chapter 8 on conformational analysis. Here, many different methods are covered, but none in sufficient detail to be understood by the beginner. (3) The discussion of protein structure prediction and sequence alignment in Chapter 8 is rapidly becoming obsolete, given the substantial activity and diverse approaches in this area. This section defines many approaches, but not enough can be presented for anything more than superficial understanding of these methods. These small criticisms aside, overall this is a very readable and useful book. The individual chapters are well organized, provide good use of graphics, and cite recent and complete literature references. The wide coverage of the book makes it a valuable reference for anyone actively pursuing research in the molecular modeling field as well as an excellent textbook.
Jiangang Chen and K. N. Houk UniVersity of California, Los Angeles CI9804241 S0095-2338(98)00424-7
The Most Beautiful Buckyball. By Hugh Sons: NY 1995. 0-471-19333-X (Paper)
Molecule. The Discovery of the Aldersey-Williams. John Wiley & 340 pp. incl. index. ISBN Price: $16.95.
When first given the opportunity to review this book, I eagerly volunteered. What a neat topic! Then I began to wonder why a book such as this was being reviewed for this journal, focused on chemical information and computer sciences. It did not take too long to realize that this book is a piece of excellent scientific journalism, describing one of the more startling, yet esthetically pleasing scientific discoveries of the century. After all, is not this one of the higher forms of scientific information, communication of discoveries to nonspecialists in the field? Therefore, just as the author attempts to convince the reader that Buckyballs are a charismatic triumph of the physical sciences, it is my
940 J. Chem. Inf. Comput. Sci., Vol. 38, No. 5, 1998
BOOK REVIEWS
job as reviewer to convince the readership of this journal that this book appeals not only to the experimental scientist but also to those in allied disciplines (e.g. chemical information science) as well. The author has a chemistry degree from Cambridge and has a long roster of writing in science and technology in a wide range of magazines and newspapers. From the acknowledgment to his teachers, it is obvious that the author received a liberal yet scientific education, and this is carried into the text of the book. Not only is the science described but also the various personal aspects including aesthetics, music, art, and architecture. Unfolding like a mystery novel, the principal characters are developed, and a journalist’s summary of what really happened is described, even in the face of a certain amount of after-the-fact controversy. In the course of describing this particular discovery, a number of other topics are developed including perceptions of scientific discoveries, research group dynamics, publishing practices, and use of the literature. In the Introduction, Aldersey-Williams outlines what he hopes to accomplish and begins to discuss scientific discovery, especially the parts played by serendipity and the Eureka! moment. I especially enjoyed the musical metaphorsscomparing the discovery process to the contrasts of a Mahler symphonysbecause I have been known to use musical analogies myself. The author also illustrates the significance of Buckyballs, especially in the perception of the public. Cosmology and genetics have stolen the limelight for both teaching and writing for the public. Aldersey-Williams even describes Buckyballs as a morale booster for physical scientists. In the Prolog, architecture is introduced as a narrative component in that two of the key protagonists, Harry Kroto and Richard Smalley, were both impressed with the U.S.A. pavilionsin the form of a Fulleresque geodesic domesat the Montreal EXPO in 1967. Chapter 1 is an primer on chemistry, especially bonding and orbitals and also sets the stage for the meeting and collaboration of Kroto and Smalley. Chapters 2 and 8 describe the original 1985 discovery of Buckyballs and the breakthroughs in 1990 which verified the structure and allowed preparation of quantities of Buckyballs at least visible to the naked eye. All the aspects of scientific research are described and humanized: cooperation, competition, publication, politics, funding, and research direction. The current importance of the latter is all too true: even discoveries in pure science are only deemed important if useful applications or technology can be derived from them. The other chapters help flesh out the story which, after all, is still continuing. I recommend this book as a good read for both scientists and educated laypersons. It should take its place on the bookshelves along with the popularization of science books of Isaac Asimov. With all due respect to this dean of the genre, I think that Aldersey-Williams’ book is made even more “human” and therefore even more enjoyable.
How To Find Chemical Information: A Guide for Practicing Chemists, Educators, and Students. 3rd ed.; By Robert E. Maizell. John Wiley & Sons, Inc.: New York. 1998. 515 pp. ISBN 0471125792. $64.95.
Robert E. Buntrock Buntrock Associates, Inc
Tina E. Chrzastowski UniVersity of Illinois at Urbana-Champaign
CI9804239
CI980425T
S0095-2338(98)00423-5
S0095-2338(98)00425-9
Two previous editions of this practical guidebook to the chemical literature have naturally led to a third edition, now available 11 years after the second edition and 19 years after the first edition. According to the author, “this volume is an organized review and guide that describes and discusses how to evaluate and select the most appropriate chemical information tools and how to utilize them to best advantage” (from the Preface). Included in this scope are chemical information resources either appearing in print, traditional online, CD-ROM, or via the Internet. Major revisions and updates have been written for the third edition. Expanded and revised chapters deal with online tools (Chapter 10), major reference books (Chapter 12), environmental and safety information (Chapter 14), physical properties (Chapter 15), and business and marketing (Chapter 16). Two chapters on Chemical Abstracts (Chapters 6 and 7) have also been updated and revised to provide the most recent information available. In addition, an entire section titled “Internet Issues and Tools” has been added to the chapter covering online systems (Chapter 10). The third edition of this book again contains the type of information often needed “at hand” to navigate the chemical information world. For example, chapters covering online searching, patents, and locating physical properties provide basic how-tos and organizational guides. The author has also included an evaluative component to the third edition, with some chapters (especially those revised in this edition) emphasizing methods of evaluation applied to chemical information sources. As Maizell acknowledges, no book can completely keep up with the rapid advances in online products or the publisher mergers and acquisitions of our time. Any effort to keep current with prices, mergers, and product capabilities must include contact with publisher or product supplier. This book provides contact information in the form of addresses, phone numbers, and Web addresses. However, a more liberal and consistent use of Web-site addresses would improve the usefulness of the book as a referral tool. While the section “Internet Issues and Tools” contains many valuable Web links, this is often the only place in the book they can be found. Another suggested improvement would be to expand the “Help Available from Chemistry Librarians” section beyond three paragraphs. In fact, chemistry librarians provide advice and services for nearly every aspect of chemical information found in this book. These suggestions aside, How to Find Chemical Information is a useful guide and will be a welcomed addition to chemists’ bookshelves and library reference sections.
