Quantum Medicinal Chemistry

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

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

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  1. Part 1: Density Functional Theory

    1. 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

  2. Part 2: QM/MM Approaches

    1. 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

  3. 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

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