Quantum Medicinal Chemistry

Copyright © 2003 Wiley-VCH Verlag GmbH & Co. KGaA

Quantum Medicinal Chemistry

Editor(s): Paolo Carloni, Frank Alber

Published Online: 28 JAN 2005

Print ISBN: 9783527304561

Online ISBN: 9783527602711

DOI: 10.1002/3527602712

Series Editor(s): Raimund Mannhold, Hugo Kubinyi, Gerd Folkers

About this Book

Product Information

About The Product

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.

Table of contents

    1. You have free access to this content
      Front Matter (pages i–xviii)

    1. Outline of the Book (pages 1–2)

  3. Part 1: Density Functional Theory

    1. Chapter 1

      Advances in Density-functional-based Modeling Techniques – Recent Extensions of the Car-Parrinello Approach (pages 3–39)

      Dr. Daniel Sebastiani and Prof. Dr. Ursula Röthlisberger

    2. Chapter 2

      Density-functional Theory Applications in Computational Medicinal Chemistry (pages 41–71)

      Dr. Andrea Cavalli, Prof. Dr. Gerd Folkers, Prof. Dr. Maurizio Recanatini and Prof. Dr. Leonardo Scapozza

    3. Chapter 3

      Applications of Car-Parrinello Molecular Dynamics in Biochemistry – Binding of Ligands in Myoglobin (pages 73–112)

      Dr. Carme Rovira

    4. Chapter 4

      Density-functional Theory in Drug Design – the Chemistry of the Anti-tumor Drug Cisplatin and Photoactive Psoralen Compounds (pages 113–153)

      Dr. Johan Raber, Dr. Jorge Llano and Prof. Dr. Leif A. Eriksson

  4. Part 2: QM/MM Approaches

    1. Chapter 5

      Ab Initio Methods in the Study of Reaction Mechanisms – Their Role and Perspectives in Medicinal Chemistry (pages 155–176)

      Prof. Dr. Mikael Peräkylä

    2. Chapter 6

      Quantum-Mechanical/Molecular-Mechanical Methods in Medicinal Chemistry (pages 177–198)

      Dr. Francesca Perruccio, Dr. Lars Ridder and Prof. Dr. Adrian J. Mulholland

  5. Part 3: Molecular Properties

    1. Chapter 7

      Atoms in Medicinal Chemistry (pages 199–231)

      Prof. Dr. Richard F. W. Bader, Dr. Cherif F. Matta and Dr. Fernando J. Martin

    2. Chapter 8

      The Use of the Molecular Electrostatic Potential in Medicinal Chemistry (pages 233–254)

      Prof. Dr. Jane S. Murray and Prof. Dr. Peter Politzer

    3. Chapter 9

      Applications of Quantum Chemical Methods in Drug Design (pages 255–274)

      Prof. Dr. Hans-Dieter Höltje and Dr. Monika Höltje

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      Subject Index (pages 275–281)

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