A core Facility for intensive computer and molecular graphics is proposed for the recently expanded research initiative in Molecular Biophysics at Washington University School of Medicine. This expansion during the past two years had included: (a) recruitment of six new faculty whose research is on molecular biophysics of proteins, lipids, and nucleic acids, (b) construction of new faculty research laboratories, a new NMR facility and an x-ray structure facility. The requested instrumentation is a cluster of minisupercomputer workstations and associated peripherals that will provide optimum cost/performance characteristics for both the compute-intensive and molecular graphics needs of the biophysics group comprised of the new and previously-present faculty plus one or two additional projected recruitments (8-10 laboratories total). Research projects that will be critically dependent on the new Computational Core facility include: (a) crystallographic refinement on a number of protein structures being solved with use of the current Xuong-Hamlin area detector, (b) distance geometry and simulated annealing analysis of NMR data for protein, nucleic acid and lipid system, (c) computational modeling of structural and thermodynamic properties of proteins and the development of improved macromolecular potential energy functions, and (d) modeling and analysis of the dynamics, energetics and linkages in large systems of macromolecules, including blood-clotting cascades, protein-DNA complexes and cytoskeletal systems.
