9318159 Schulten Project Summary High performance computers, in particular massively parallel computers, and the emergent, high-capacity research network will be employed to advance modelling and structure determination calculations in molecular biology and pharmacology. To this end, seven investigators with expertise in computer science, applied mathematics, molecular biology, pharmacology, chemistry, and physics will combine their efforts towards four goals: (i) to develop prototype molecular dynamics algorithms for very large, very long, and very accurate applications as well as to enhance the efficiency of such algorithms; (ii) to transfer the above algorithms to a widely used molecular dynamics program for structural biology (X-PLOR) and to develop, within the framework of this program, efficient algorithms for computational crystallography and solution NMR spectroscopy; (iii) to use the computational test beds of NSF centers and to apply the programs developed to grand challenge problems in molecular biology and pharmacology, initially for structure determination and interactive molecular dynamics of membrane-protein-water systems, of membrane transport of drugs, of DNA-protein-water systems and, later, for large supramolecular systems like the coat of poliovirus or actin- myosin strands in muscle fiber; (iv) to develop a graphic user interface which allows convenient interactive molecular modelling between local graphics workstations and remote massively parallel computers at NSF centers, to pioneer the routine use of teleconference communication between the investigators through use of the National Research Network in its various stages of completion, and to institute a "teleacademy for computational biology" as a regular seminar on the video conference facilities of the NSF centers and other qualified sites.
