Computer assisted simulations and molecular graphics methods in molecular design. 1. Theory and applications to enzyme active-site directed drug design |
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Authors: | O. Tapia M. Paulino F. M. L. G. Stamato |
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Affiliation: | (1) Department of Physical Chemistry, Uppsala University, Box 532, 751 21 Uppsala, Sweden |
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Abstract: | A survey is presented of model building techniques, computer-assisted molecular dynamics simulations and a new theory of enzyme catalysis. Some aspects of the theoretical formalism are given. Enzyme active-site directed drug design is illustrated with examples taken from molecular modeling studies using FAD-containing disulphide oxidoreductases, proteinases and carbonic anhydrases. |
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Keywords: | Drug design enzyme catalysis molecular graphics molecular modeling computer simulation methods |
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