Molecular Modeling: Basic Principles and Applications (Methods and Principles in Medicinal Chemistry, Vol. 5) - Hardcover

Hans-Dieter Höltje; Gerd Folkers

Hardcover

ISBN 10: 3527293841 ISBN 13: 9783527293841

Publisher: VCH, 1996

Synopsis

Written by experienced experts in molecular modeling, this books describes the basics to the extent that is necessary if one wants to be able to reliably judge the results from molecular modeling calculations.
Its main objective is the description of the various pitfalls to be avoided. Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules.
A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work!

About this title

From the Publisher

With the growing speed of today's computers, molecular modeling is becoming an increasingly popular method for conducting experiments on the computer before applying the results in the laboratory. These techniques allow the computer-aided generation of molecular structures as well as the computation of molecular properties. Prediction of three-dimensional structures, visualizations of molecular surface properties, and optimization of drug-receptor interactions by visual inspection can all be achieved by molecular modeling. Written by experienced experts in molecular modeling, this book describes the various pitfalls to molecular modeling and provides the information necessary to reliably judge the modeling results. In a clear and concise manner, the title leads the reader from simple modeling calculations for small molecules to the complex modeling systems used to simulate protein and other relevant biomolecules. Both practitioners in industry and academia will find this introduction to be an invaluable reference for the daily use of molecular modeling.

From the Back Cover

Creating a computer model of a molecule with known or unknown structure that can then be studied by computational means is a key skill for biochemists, molecular biologists and aspiring drug developers. Increasingly sophisticated modeling software requires at least a basic understanding of the method in order to avoid misinterpretation of the data generated.
Ideal for beginners, this book explains the basics of modeling in a competent yet easily understandable way, with completely worked-out examples to guide readers to their first modeling experiments.
This third edition features a new chapter on chemogenomics, reflecting the trend towards 'chemical biology', while the example of protein modeling is completely rewritten for a better 'feel' of modeling complex biomolecules.
The authors are experienced university lecturers who regularly hold courses on molecular modeling, making this a tried-and-tested text for teachers. It is equally valuable for experts, since it is the only book to evaluate the strengths and limitations of the molecular modeling techniques and software currently available.

Edition details

• Publisher: VCH
• Publication date: 1996
• Language: English
• ISBN 10: 3527293841
• ISBN 13: 9783527293841
• Binding: Hardcover
• Edition number: 1
• Number of pages: 194