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Molecular Modeling: Basic Principles and Applications

Molecular Modeling: Basic Principles and Applications

Hans-Dieter Höltje (Editor), Gerd Folkers (Editor), Raimund Mannhold (Series Editor), Hugo Kubinyi (Series Editor), Hendrik Timmerman (Series Editor)

ISBN: 978-3-527-61476-9

Jul 2008

206 pages

Select type: E-Book



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!
Generation of 3 D coordinates
Computational tools for geometry optimizations
Conformational analysis
Determination of molecular interaction potentials
Pharmacophore identification
The use of data bases
Introduction to protein modeling
Knowledge-based protein modeling
Optimization procedures - model refinement - molecular dynamics
""Das vorliegende Buch ist ideal für jeden Wissenschafter oder fortgeschrittenen Studenten, der sich schnell über die Möglichkeiten der zur Verfügung stehenden Methoden des modernen Modelling informieren will."" (Angew. Chemie)