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Quantum Medicinal Chemistry

Quantum Medicinal Chemistry

Paolo Carloni (Editor), Frank Alber (Editor), Raimund Mannhold (Series Editor), Hugo Kubinyi (Series Editor), Gerd Folkers (Series Editor)

ISBN: 978-3-527-60530-9

Mar 2006

294 pages

Select type: E-Book



Computational methods are transforming the work of chemical and pharmaceutical laboratories. Increasingly faster and more exact simulation algorithms have made quantum chemistry a valuable tool in the search for active substances.
Written by a team of leading international quantum chemists, this book is aimed at both beginners as well as experienced users of quantum chemical methods. All commonly used quantum chemical methods are treated here, including Density Functional Theory, quantum and molecular mechanical approaches. Numerous examples illustrate the use of these methods for dealing with problems in pharmaceutical practice, whether the study of inhibitor binding, identifying the surface load of active substances or deriving molecular descriptors using quantum chemical tools.
For anyone striving to stay ahead in this rapidly evolving field.

Advances in Density Functional Based Modelling Techniques: Recent Extensions of the Car-Parrinello Approach
Density Functional Theory Applications in Computational Medicinal Chemistry
Applications of Car-Parrinello Molecular Dynamics in Biochemistry: Binding of Ligands in Myoglobin
Density Functional Theory in Drug Design - the Chemistry of Anti-Tumor Drug cis-Platin and Photoactive Psoralen Compounds
Quantum Mechanical/Molecular Mechanical Methods in Medicinal Chemistry
Ab initio Methods in the Study of Reaction Mechanisms and Its Role and Perspectives in Medicinal Chemistry
Atoms in Medicinal Chemistry
The Use of the Molecular Electrostatic Potential in Medicinal Chemistry
Applications of Quantum Chemical Methods in Drug Design

"...exceptionally timely...should have wide appeal and is well worth the time to read." (Journal of the American Chemical Society, Vol. 125, No. 39)