Density-functional Theory Applications in Computational Medicinal Chemistry

Andrea Cavalli, Gerd Folkers, Maurizio Recanatini, and Leonardo Scapozza 

Quantum Medicinal Chemistry. Edited by P. Carloni, F. Alber Copyright 2003 WILEY-VCH Verlag GmbH Co. KGaA, Weinheim ISBN 3-527-30456-8 

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Density-functional Theory Applications in Computational Medicinal Chemistry... 

During the last decade, density-functional theory (DFT)-based approaches [1, 2] have advanced to prominent first-principles quantum chemical methods. As computationally affordable tools apt to treat fairly extended systems at the correlated level, they are also of special interest for applications in medicinal chemistry (as demonstrated in the chapters by Rovira, Raber et al. and Cavalli et al. in this book). Several excellent text books [3-5] and reviews [6] are available as introduction to the basic theory and to the various flavors of its practical realization (in terms of different approximations for the exchange-correlation functional). The actual performance of these different approximations for diverse chemical [7] and biological systems [8] has been evaluated in a number of contributions. 

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