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.