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. 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.

Contents:

1. Advances in Density Functional Based Modelling Techniques: Recent Extensions of the Car-Parrinello Approach

2. Density Functional Theory Applications in Computational Medicinal Chemistry

3. Applications of Car-Parrinello Molecular Dynamics in Biochemistry: Binding of Ligands in Myoglobin

4. Density Functional Theory in Drug Design - the Chemistry of Anti-Tumor Drug cis-Platin and Photoactive Psoralen Compounds

5. Ab initio Methods in the Study of Reaction Mechanisms and Its Role and Perspectives in Medicinal Chemistry

6. Quantum Mechanical/Molecular Mechanical Methods in Medicinal Chemistry

7. Atoms in Medicinal Chemistry

8. The Use of the Molecular Electrostatic Potential in Medicinal Chemistry

9. Applications of Quantum Chemical Methods in Drug Design

Index

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