MINI-SUPERCOMPUTER

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Funding is requested for a mini-super class computer unit which will facilitate an environment for sophisticated calculations in the areas of biochemistry and biophysics. The requested equipment, which is comprised of a processor (both scalar and vector), 64 Mb operation memory and 4Gb disk storage will be put together with the CONVEX 210 mini-supercomputer systems which was purchased last year by the Chemistry Department through an NSF grant with a substantial contribution from the University of Arizona. The new mini-super computer unit will be shared by the Departments of Biochemistry and Chemistry and will foster large- scale, biologically related computing. The research studies to be performed with this computer will include the following areas of activity: development of quantum chemical ab-initio methods more conducive to the treatment of molecular systems with up to one hundred electrons; quantum mechanical studies of elemental biological processes; theoretical modeling of various physical and chemical properties of biomolecules; determination of structures and dynamical behavior of a wide range of biologically active molecules in the gas-phase and in solutions using molecular dynamics and Monte Carlo simulations; and various experimental interfaces including 2-D and 3-D NMR.