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

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free 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
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)
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)
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hehre, molecular, book, schleyer, inito, radon, theory, review, von, orbital
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