This proposal request funds to upgrade an existing VAX 11/780 computer to a VAX 8500 and a Evans and Sutherland PS330 computer graphics display to a model PS390. These facilities will be available to a group of 12 scientist from 4 universities. The majority of the participants are in the School of Chemistry at Georgia Tech with one member each from Kennesaw College a senior four year college in the University System of Georgia, Emory University in Atlanta Georgia and the University of Alabama at Birmingham. The group of scientist currently share the existing computing and graphics facility. They collaborate on a number of projects of fundamental biomedical importance including: 1) the design to inhibitors of proteases, 2) the design of new anti-tumor drugs, 3) the design of suicide substrates and neurochemical """"""""false transmitters"""""""", 4) the structure of metalloproteins by EXAFS, laser Raman and spectroelectrochemical methods, 5) the dynamic properties of human ocular lens proteins, 6) the structure of proteins involved in cell-cell adhesion processes by X-ray crystallography, 7) the dynamic properties of nucleic acids and proteins, and 8) the correlation of molecular electronic properties and biological activity. The methods used include a number of physical, biochemical and computer simulations. This proposed facility will provide state-of-the-art computing and molecular graphics hardware to an active group of Chemist, Physicist and Biochemists.
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