Molecular Modeling and Computational Chemistry

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This award is made to the Universiy of California at Irvine in support of the career advancement activities of Professor Fillmore Freeman. Professor Freeman, whose research has been largely experimental, will spend the Fall Quarter at UCLA acquiring expertise in molecular modeling and computational chemistry under the tutelage of Professor Kendall Houk. The PI will learn the fundamental principles of modeling programs including ALCHEMY III, AM-1, INSIGHT/DISCOVER, MACCS-3D, MM3, PCMODEL, SPARTAN and GAUSSIAN92. Upon his return to UCI, he will apply these computational programs to his current research interests on vicinal-disulfoxides, Diels-Alder reactions of azadienes, C-nucleosides as antivirals, and 1,3-dipolar cycloadditions. %%% This career advancement award will enable the PI to learn the scope and limitations of molecular and quantum mechanics and allow him to apply them to current research areas as well as broaden his interests into biotechnology, peptide chemistry and computer-aided drug design. His knowledge of computational chemistry will also be of benefit to his undergraduate and graduate students.