CAREER: Theory and simulation of folding polymers

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Jeffery Saven of the University of Pennsylvania is supported by a CAREER grant from the Theoretical and Computational Chemistry program to develop new techniques to provide a quantitative understanding of protein folding. Three specific areas are targeted: 1) to generalize "foldability criteria" for identifying sequences that fold to a given structure; 2) to develop statistical methods that use these criteria to identify properties of sequences likely to fold to a target 3D structure; and 3) to study synthetic folding of non-biological polymers. Saven's teaching plan consists of integrating chemical applications of statistical concepts in undergraduate and graduate level courses. He will develop a number of modules that provide the student with visual interactive experiences. One of the next great advances in molecular science will be a quantitative understanding of molecular folding, the process by which proteins spontaneously acquire well-defined conformations. Researchers have learned much about folding by examining the large diversity of proteins present in nature. Combinatorial chemistry and molecular biology methods make it possible to create a huge diversity of sequences in the laboratory. Saven will develop theoretical methods that can address the huge numbers of possible sequences. The studies to be undertaken in this project will aid researchers in designing desired folded structures. Ultimately, this work will lead to a greater understanding of how structure is related to sequence for proteins and for other folding polymers.