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"Computeraided molecular modeling doesn't exist for
its own sake, but to contribute to scientific endeavor, and
enable the scientist to work smarter." This is the last sentence
of Schlecht's preface and it says something very important
about contemporary scientific research in the academic and
industrial venues. Owing to the accelerating improvement in
computer technology (hardware and software) and its
widespread availability, molecular modeling has become a reliable
and important tool in chemical research. Consequently,
experimentalists have incorporated molecular modeling
techniques in their research, and partnerships with computational
chemists have become common.
This is a wellorganized and thorough monograph
that devotes its attention to one type of molecular
modeling, molecular mechanics, and one molecular modeling
software package, PCMODEL. Schlecht targets two reader-user
groups, the novice and the journeyman modeler, and articulates
three goals. He wants to provide the novice with an
introduction to molecular mechanics, and after that with some
practical examples of the use of empirical force field
calculations. His third goal is to provide the
journeyman modeler with a reference work that will aid "further study and practice".
These are potentially conflicting goals, but Schlecht
is, in my opinion, successful because of the way his
book is organized. A comprehensive treatment such as this one is
not meant to be read from cover to cover, because it is both
an exposition of basic principles and a user's manual.
Therefore, the novice and the experienced modeler will undoubtedly
use this book in different ways. For example, a novice
modeler might be advised to read the Preface and Chapter 1,
which together provide a broad introduction to the historical
development and goals of molecular mechanics. From there
the novice could go to Chapter 5 and read section 5.1 on
the components of the molecular mechanics force field,
which is presented in 22 pages with plenty of graphical
support. The reader is now ready to move to Chapter 6 on
applications and work through the 32 exercises (Chapters 3 and
4 have an additional 11 exercises) designed to illustrate
the current uses of molecular modeling in academic and
industrial research. Chapter 3 (Input and Output), Chapter 4
(File Formats), and the balance of Chapter 5 can be consulted
as needed. For example, Chapter 5 contains 160 pages on
the evolution of the various empirical force fields in use
today and important information in each case on
parameterization and implementation.
Besides finding a clearly written, wellorganized,
thorough presentation, the reader will appreciate a number of
other important features. There are numerous references (993) to
the primary literature covering the field of molecular
mechanics from its beginnings to mid1997, when the book went
to press. There is a complete glossary of PCMODEL
commands, and a comprehensive and valuable glossary (77 pages)
of frequently used computer terms. There are 392 figures
(many of them screen captures) providing illustrations of
the PCMODEL interface in use and examples of input and
output files. To aid the reader/user in obtaining expertise as
a modeler, a diskette containing all the structure files for
all the exercises accompanies the text. In addition, the
author provides, on the same diskette, a browserreadable HTML
file that contains links to a large number of pertinent
resources on the World Wide Web.
In summary, Molecular Modeling on the
PC, by Matthew Schlecht, is a very impressive contribution to the
molecular modeling literature. Schlecht's book should be in every
college and university library and in the personal libraries of
those who want to learn more about molecular mechanics or
who anticipate its use in their teaching or research.
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