# Book Review Ab-inito Molecular Orbital Theory. By W. J. Hehre L. Radom P. von R. Schleyer and J. A

код для вставкиСкачатьfree radical, and also non-radical, reactions in organic and inorganic chemistry. Instead of this the editors have included two chapters on the radiation biology of microorganisms (D.Ewing) and of mammalian cells (J. E. Biaglow), both of which are very specialized and fail to give any more detailed information about, for example, radiation risks and radiation-induced mutagenesis. The book ends with a chapter by M . Takehisa and S . Machi on the engineering applications of radiation chemistry (with emphasis on the situation in Japan). The book will be of interest to readers oriented towards physical chemistry. Because of the articles of a fundamental nature which it contains, it should be included in the library of every academic chemistry department or research institute. Clemens von Sonntag [NB 867 IE] Max-Planck-Institut fur Strahlenchemie, Miilheim/Ruhr (FRG) Ab-initio Molecular Orbital Theory. By W. J. Hehre, L. Radom, P. von R . Schleyer, and J. A . Pople. Wiley, ChiChester 1986. xviii, 548 pp., bound, & 81.80.--ISBN 0471 -81241-2 After a very brief introduction to the quantum-mechanical basis of ab-initio M O theory, the program packages available under the name “GAUSSIAN-n” (where n is one of the years 70, 76, 80, 82, or 85) are described. Several of the authors played a considerable part in the development of these programs, which are introduced in a rather pragmatic manner. Most of the book is devoted to applications of the GAUSSIAN-n programs, though calculations using other systems are also considered, especially when no GAUSSIAN-n calculations are available for the purpose in hand. This compilation of numerical results is extremely valuable. It spares the reader a tiresome search through the original literature, and since all the calculations carried out with the GAUSSIAN program satisfy certain standardizing criteria, results from various groups can be compared. The wealth of material itself makes the book exceedingly useful. The things that can be done today with ab-initio MO calculations are most impressive-from determination of equilibrium molecular structures, calculation of vibrational spectra, rotation and inversion barriers, bond and reaction energies and intermolecular interactions, to the elucidation of reaction mechanisms. The results concerning carbocations and carbodications deserve special mention, as d o those on lithium-carbon compounds. Reading this book should convince any organic chemist that the study of his subject is no longer conceivable without abinitio MO theory. For anyone who is interested in this type of calculation, an indispensable reference work is now available, including also a good introduction to the use of the GAUSSIAN programs. The book is not, and does not claim to be, an account of the current state of ab-initio quantum-chemical methodology (in this sense the title of the book is misleading). Although it is oriented too much towards GAUSSIAN-n, and does not explore fundamental questions sufficiently (for example electron-correlation, and non-adiabatic or relativistic effects), the majority of readers will hardly see this as a disadvantage. Werner Kutzelnigg [NB 891 IE] Fakultat fur Chemie der Universitat Bochum (FRG) 862 Dynamics of Proteins and Nucleic Acids. By J. A . McCammon and S . C. Harvey. Cambridge University Press, Cambridge 1987. 234 pp., hard cover, & 25.00.--ISBN 0521-30750-3 The aim of this book is to provide the reader with a selfcontained introduction to the theoretical aspects of proteins and nucleic acid dynamics. It is intended for graduate students as well as for research workers in the fields of physical biochemistry and molecular biotechnology. The principal goal of the authors is threefold: (1) to outline theoretical methods and their capabilities, (2) to provide an insight into the nature and biological significance of biomolecular dynamics, mainly by summarizing of and reference to theoretical studies, and (3) to indicate prospects and directions of future work in this area. The books definitely meets these goals. It is organized as follows: The first three chapters (34 pages) contain a brief introduction to the function, structure and dynamics of proteins and nucleic acids. Chapter 4 (44 pages) discusses the theoretical methods that have been used to describe and model the dynamics of these molecules. On this basis the next four chapters (88 pages) deal with dynamical behavior by reviewing the literature of the last decade. Ordered according to the time scale and spatial scale of the different types of motions, the following are discussed: short time dynamics, local structural transitions, global structural changes, and the dynamics of molecular association. The last chapter (16 pages) stands a bit apart from the rest of the book. It mentions a number of new developments in the field of computer simulation of biomolecules. The book is completed by three appendices (21 pages) discussing some technical details of computer simulation, a list of references, and a subject index. The authors have done a good job. They have reached the goals they set out. Starting from basic data the book summarizes the literature on theoretical studies of protein and nucleic acid dynamics. The referencing is done very carefully, many numerical examples are given and also the influence of solvent surroundings on the structure and dynamics of biomolecules is not neglected. It may be best characterized as an overview of the theoretical work in the field of biomolecular dynamics up till 1986. Perhaps due to its descriptive style the book is not very critical of the various studies, and space spent on the description of applications is not allotted according to the scientific value of the methods used, but more according to the number of published applications. An example is the relatively exhaustive attention given to normal mode calculations of proteins, which are-as the authors admit (p. 91)-of rather limited value because of the very anharmonic character of protein motion. The most promising practical applications of simulation techniques are only mentioned in the last chapter; the use of molecular dynamics simulation in the refinement of the spatial structures of proteins based on nuclear magnetic resonance atom-atom distance data or on crystallographic X-ray intensities ; the thermodynamic cycle integration technique to obtain relative binding constants is briefly but not critically discussed. The book does not provide sufficient information for the chemist who wishes to use theoretical methods in the study of biomolecular structure and dynamics. It lacks a critical evaluation of the various force fields in use for biomolecules. When discussing the limitations of simulation methods (p. 66) the yet insufficient accuracy of force fields is not even mentioned, whereas a critical discussion of factors contributing to accuracy is essential for a proper asAngew. Chern Inr Ed Engl 2711988) NO.6

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