This proposal is for the purchase and installation of a SCS-40 minisupercomputer that is compatible with a CRAY supercomputer. This system will increase the numerical computational capacity at the University of North Carolina as well as facilitate the development of computer code to be used at the NSF supercomputer centers. The research for which it will be used consists of the application of density functional theory to chemical reactivity, nonlinear dielectric response of a collection of finite dipoles, protein computer modeling on synthetic proteins, protein-water interactions and dynamics, direct phasing techniques in macromolecular structure determination, application of energy minimization/molecular dynamics/2D-nmr-distance geometry to the structure of coagulation proteins and to DNA base sequence specificity in mutagenesis, the importance of stochastic boundaries in the theory of ionic solutions and the relationship between spin states and reactivity in reductase models.
