Wiley.com
Print this page Share
E-book

Quantum Medicinal Chemistry, Volume 17

Paolo Carloni (Editor), Frank Alber (Editor), Raimund Mannhold (Series Editor), Hugo Kubinyi (Series Editor), Gerd Folkers (Series Editor)
ISBN: 978-3-527-60530-9
294 pages
March 2006
Quantum Medicinal Chemistry, Volume 17 (3527605304) cover image

Description

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.

See More

Table of Contents

Preface.

Foreword.

List of Contributors.

Outline of the Book.

DENSITY FUNCTIONAL THEORY.

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.).

QM/MM APPROACHES.

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.).

MOLECULAR PROPERTIES.

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.

See More

Reviews

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

Related Titles

Back to Top