Molecular Modeling: Basic Principles and Applications / Edition 2

Molecular Modeling: Basic Principles and Applications / Edition 2

by Hans-Dieter Holtje, Wolfgang Sippl, Didier Rognan, Gerd Folkers
     
 

ISBN-10: 3527305890

ISBN-13: 9783527305896

Pub. Date: 09/19/2003

Publisher: Wiley, John & Sons, Incorporated

Creating a computer model of the interaction of a ligand and its target molecule 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.…  See more details below

Overview

Creating a computer model of the interaction of a ligand and its target molecule 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.

About the Author:
Hans-Dieter Holtje is director of the Institute of Pharmaceutical Chemistry at the Heinrich-Heine-Universitat Dusseldorf

About the Author:
Wolfgang Sippl is Professor of Pharmaceutical Chemistry at the Martin-Luther-University of Halle-Wittenberg, Germany

About the Author:
Didier Rognan leads the Drug Bioinformatics Group at the Laboratory for Molecular Pharmacochemistry in Illkirch (France)

About the Author:
Gerd Folkers is Professor of Pharmaceutical Chemistry at the ETH Zurich and Chairman of theCollegium Helveticum, Zurich, Switzerland

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Product Details

ISBN-13:
9783527305896
Publisher:
Wiley, John & Sons, Incorporated
Publication date:
09/19/2003
Series:
Dechema Biotechnology Conferences Series
Edition description:
Second Edition
Pages:
240
Product dimensions:
6.77(w) x 9.51(h) x 0.48(d)

Table of Contents

Preface9
1Introduction1
2Small Molecules9
3A Case Study for Small Molecule Modeling: Dopamine D[subscript 3] Receptor Antagonists73
4Introduction to Comparative Protein Modeling87
5Protein-based Virtual Screening145
6Scope and Limits of Molecular Docking169
7Example for the Modeling of Protein-Ligand Complexes: Antigen Presentation by MHC Class I179
Index217

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