Molecular Modeling
Basic Principles and Applications
1st Edition
Published on 11. July 2008
XII, 194 pages
978-3-527-61476-9 (ISBN)
Description
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!
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!
Reviews / Votes
"If the currently popular 'Dummies' series of computer books were to publish a volume on molecular modeling this would be it" (J. Am. Chem. Soc.)"The book is well written and assumes no prior knowledge of molecular biology, statistical mechanics, or quantum chemistry ... . The authors ... provide practical hints for the application of the majority of available programs in computational chemistry" (Computers in Physics)
"Of particular benefit to the novice modeller is the inclusion of a discussion of the limitations of several molecular modelling programs" (Scientific Computing World)
More details
Other editions
Additional editions
Software
03/2008
Wiley-VCH
€190.00
No shipping information available
Book
10/1996
Wiley-VCH
€139.00
Article exhausted; check for reprint
Persons
Hans-Dieter Höltje is director of the Institute of Pharmaceutical Chemistry at the Heinrich-Heine-Universität Düsseldorf, where he also holds the chair of Medicinal Chemistry. His main interest is the molecular mechanism of drug action. He is especially interested in modeling G-Protein-Coupled receptors, cytochromes, enzymes of therapeutic importance and phospholipid membranes.
Gerd Folkers is Professor of Pharmaceutical Chemistry at the ETH Zurich. The focus of his research is the molecular interaction between drugs and their binding sites. Besides his work on the molecular mechanism of "conventional" nucleoside therapeutics against virus infection and cancer, his special interest has shifted to immuno-therapeutics.
Content
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
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
