Purchase of High-Performance Computing Environment for Research in Theoretical Biophysical Chemistry

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This award from the Chemistry Instrumentation and Facilities (CRIF) Program will allow the Chemistry Department at the University of Pennsylvania to purchase an Origin 2000 computer upgrade. Junior faculty Jeffery G. Saven, whose research focuses on the development of models of the kinetics and folding thermodynamics of proteins, and statistical theories for the combinatorial design of folding molecules, will be the primary user of the equipment. From both a fundamental and practical point of view, molecular folding is a very important area of research. Combinatorial chemistry and molecular biology methods now make it possible to create a broad diversity of molecules that can be screened for signs of molecular folding. Typically, the number of possible distinct molecules is intractably large. Saven is developing theoretical and computational approaches that can focus combinatorial libraries and provide chemists with information on the composition of sequences that are likely to fold to a predetermined structure. These theories also provide a framework for interpreting the results of combinatorial experiments in terms of molecular properties. Given the conformational complexity of proteins and the huge number of possible protein sequences, high-performance computers are needed for these calculations. Saven's research will advance our understanding of one of life's fundamental molecular processes, protein folding, and it will also have applications to pharmacology, medicine and biotechnology.