This proposal requests funds to establish a center that will provide the facilities for the simulation, analysis and display of macromolecular structures. The equipment will provide the capability for high-resolution simulation and display of protein and nucleic acid structures. The capability will include the display of atoms of macromolecules and solvent molecules, energy minimization with flexible geometry, manipulation of specific residues, etc. with currently available software. Thus molecular biologists and chemists will be able to display and minipulate complex molecules and simulate the interactions. Additionally the center will mediate the interactions between participants and facilitate the development of new software directed at solving specific problems, many of which come under the heading of "computer-aided protein engineering." In collaboration with A. Warshel, simulation approaches to predicting the effects of site-directed alterations of protein structure will be accessible for general use and refined or modified for specific applications. Thus the center will facilitate collaboration between experimental groups and experts in theoretical analysis as well as facilitate the development of methodology that will have a major impact on the wider scientific community. Support is recommended.
