Molecular Modelling: Basic Principles and Applications

British Journal of Biomedical Science, 1999 by Davey, P J

Molecular Modelling: Basic Principles and Applications

H. D. Holtje and G. Folkers. Weinheim: VCH. 1997. ISBN 3-527-29384-1. 194 pp. DM 198.

This book will be useful to those who need to introduce molecular modelling into their research work. The book covers modelling of both small and large molecules, giving a comprehensive overview of the approaches available and suited to different types of study. The different modelling programs, their strengths and limitations are discussed and their sources detailed. Each chapter is comprehensively referenced.

Although it may be possible to obtain structural data and enter it into a modelling program, the book makes clear that the results obtained will only be of value if the correct program has been used, with full understanding of the processes used within the program, and the limitations and compromises that are inevitably part of those processes. Modelling is not a field to be entered lightly because it is important to understand the physics, physical chemistry and mathematics if the results of a modelling session are to have any real value.

The book will also be of value to a more general and less mathematically sophisticated readership. The authors have been very successful in writing a book which, with a minimum of chemistry and mathematics, gives an overview of what molecular modelling is, how the models obtained may be used for different purposes, and their strengths and limitations.

Modelling is so widely used in studying ligand receptor binding, drug design, protein folding, etc., and in producing the superb illustrations we now expect to see in textbooks, that there is a danger that it will all seem a simple and automatic process giving a definitive result, when in fact, generally, this is not the case. This book is timely in warning us that modelling is a very complex process, and that the results obtained depend greatly on the skill of the individual.

This is a book to be recommended for graduate students and others about to start work in the area of molecular modelling, and for those with a good working knowledge of physical chemistry who wish to understand the potentials and the limitations of modelling.

P. J. Davey