Molecular Modeling – Basic Principles and Applications

Hans-Dieter Höltje, Gerd Folkers, Raimund Mannhold, Hugo Kubinyi, Hendrik Timmerman9783527293841, 3-527-29384-1

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!

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Table of contents :
Cover……Page 1
Molecular Modeling……Page 2
Methods and Principles in Medicinal Chemistry……Page 3
Copyright……Page 5
Preface……Page 6
A Personal Foreword……Page 8
Contents……Page 9
1 Introduction……Page 13
2 Small Molecules……Page 20
3 Example for Small Molecule Modeling: Serotonine Receptor Ligands……Page 75
4 Introduction to Protein Modeling……Page 86
5 Example for the Modeling of Protein-Ligand Complexes: Antigen Presentation by MHC Class I……Page 140
Appendix……Page 172
Index……Page 183
New Compound Discovery with TRIPOS Products……Page 194
Back Cover……Page 200