Molecular Modeling
Basic Principles and Applications
Methods and Principles in Medicinal Chemistry (Series Nr. 5)
1. Edition October 1996
XII, 194 Pages, Hardcover
73 Pictures (49 Colored Figures)
10 tables
Monograph
Short Description
A concise introduction to foundations and applications of molecular modeling for researchers in industry and university. Starting from basic principles, it shows how to avoid common pitfalls and enables the reader to model proteins and other relevant biomolecules.
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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!
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
"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)
