Computer for Research in Chemistry

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The recent successes of theoretical chemistry with improved programs and faster computers have generated the need for still faster machines. Experienced users wish to solve larger and larger problems of more and more relevance to the experimental chemist. Similarly, experimental chemists, seeing these results, are compelled to become new users. The acquisition of state-of-the-art computing equipment is essential to the modern chemistry department whose faculty are carrying out frontier research. This award from the Chemistry Shared Instrumentation Program will be used to help acquire a research mini-supercomputer. The acquisition will enhance research activity in the following areas of chemical research: 1) Computer-assisted studies of structure-activity and structure-property relationships using Adapt 2) Molecular dynamics in condensed phases 3) Quantum chemistry by random walk 4) Molecular dynamics simulations of surface reactions 5) Molecular dynamics simulations of solvation in polar fluids 6) Ion beam-solid interactions 7) The structure of apocytochrome b-5 in solution 8) Cluster dynamics and bonding 9) Predictions of carbon-13 NMR relaxation parameters for polysaccharides in solution.