Ein Buch von Praktikern für Praktiker! Es beschreibt die Grundlagen des Molecular Modeling gerade soweit, wie man sie kennen muß, um die erhaltenen Ergebnisse kompetent beurteilen zu können. Der Schwerpunkt des Buches liegt aber auf der Anwendung und der Beschreibung der Fallstricke, in die man sich als unerfahrener Anwender der verschiedenen Modeling-Programme verschlingen kann. Ohne überflüssigen Ballast wird der Leser von Rechnungen an einfachen Molekülen bis hin zum Modeling von Proteinen und anderen Biomolekülen geführt.
Ein unentbehrlicher Ratgeber für alle, die Molecular Modeling in ihrer täglichen Praxis einsetzen!
Autorentext
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.
Zusammenfassung
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!
Inhalt
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