COMPUTER MOLECULAR MODELING AND DATA PROCESSING

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Computer based methods have become increasingly important in structure determination and analysis, in directing chemical synthesis, and in the rational design of drug related molecules. Coupling the computational power of modern fast microcomputers with full scale graphics display technology greatly facilitates the application of the methods to complex biological systems. We are proposing to set up a facility that would support the needs of a broad range of projects covering studies of small organic molecules, peptides, proteins, and oligonucleotides, and their interactions. These studies should lead to greater understanding of structure-function relationships, enzyme mechanisms, and drug design. The group of interdisciplinary investigators in this program brings expertise in theoretical and computational methods, experimental techniques, particularly nuclear magnetic resonance, conformational analysis, biochemistry and synthetic chemistry to this effort.