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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.



List of Contributors.

Outline of the Book.


Advances in Density-functional-based Modeling Techniques ? Recent Extensions of the Car-Parrinello Approach (D. Sebastiani & U. Röthlisberger).

Density-functional Theory Applications in Computational Medicinal Chemistry (A. Cavalli, et al.).

Applications of Car-Parrinello Molecular Dynamics in Biochemistry ? Binding of Ligands in Myoglobin (C. Rovira).

Density-functional Theory in Drug Design - the Chemistry of Anti-tumor Drug Cisplatin and Photoactive Psoralen Compounds (J. Raber, et al.).


Ab initio Methods in the Study of Reaction Mechanisms ? Their Role and Perspectives in Medicinal Chemistry (M. Peräkylä).

Quantum-mechanical/Molecular-mechanical Methods in Medicinal Chemistry (F. Perruccio, et al.).


Atoms in Medicinal Chemistry (R. Bader, et al.).

The Use of the Molecular Electrostatic Potential in Medicin Chemistry (J. Murray & P. Politzer).

Applications of Quantum Chemical Methods in Drug Design (H. Höltje & M. Höltje).

Subject Index.

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