NSF Grand Challenge Application Group for Computational Biomolecular Design

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The Grand Challenge Application Groups competition provides one mechanism for the support of multidiscipinary teams of scientists and engineers to meet the goals of the High Performance Computing and Communications (HPCC) Initiative in Fiscal Year 1992. The ideal proposal provided not only excellence in science: focussed problem with potential for substantial impact in a critical area of science and engineering) but also significant interactions between scientific and computational activities, usually involving mathematical, computer or computational scientists, that would have impact in high-performance computational activity beyond the specific scientific or engineering problem area(s) or discipline being studied. In the award to Scott, McCammon, Glowinski, and Pettitt, the research will resolve several issues that will enable high-performance computing to solve critical problems in biomolecular design. The most obvious problem relates to the difficulty in using advanced computer architectures. Secondly, new algorithms (mathematical and computer science-based) and methods (physical science-based) are needed to solve problems with reasonable efficiency. Finally, detailed understanding of what types of problems can be treated with vastly improved computing resources is needed to guide and provoke the development of both algorithms and software. The grand challenge problem motivating the computational research include thermodynamic cycle perturbation theory applied to ligand-binding proteins and Poisson-Botzman/Brownian dynamics applied to protein design. The award will support postdoctoral associates, graduate students, and the purchase of a high performance computing system.