Abstract
The use of computational chemistry in drug discovery has in the past been largely restricted to the use of empirical potential functions or semi-empirical quantum mechanics. Computer power is now offering the opportunity to employ high quality ab initio methods of the sort pioneered by Fritz Schaefer. Here the general scene of computational drug discovery is set and a specific problem where accurate methods are essential is introduced. This problem is the contrasting roles of Mg2+ and Ca2+ in biology, the understanding of which requires very accurate calculation of binding free energies between the cations and organic anions as well as with proteins.
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