9451501 Pavia This proposal introduces molecular modeling and computational chemistry into the undergraduate curriculum beginning with first year chemistry and progressing with increasing degrees of sophistication in higher level courses. In the first year students will be concerned principally with model building and the testing of common bonding theory (VSEPR and VB). For organic chemistry, conformational analysis, reaction modeling, and reaction dynamics would be introduced judiciously via force-field and molecular orbital and MOPAC calculations. In the third year for the integrated inorganic/physical laboratory, students would model zeolites and learn applications of MO theory to inorganic and organometallic compounds. Biochemistry students would also be introduced to the use of the Brookhaven Protein Data Bank files. They would also be taught to model docking operations at an active site and to evaluate potential substate antagonists by least squares fitting routines. It is our belief that molecular modeling will have far reaching pedagogic consequences because of its predictive abilities and superb graphics and belongs in the undergraduate curriculum. This proposal, if funded, will provide for six molecular modeling workstations to be used in the environment of an open computer lab.
