Topics in Protein Folding and Dynamics

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Devarajan Thirumalai of the University of Maryland is supported by an award from the Theoretical and Computational Chemistry division for studies that discover new principles governing the folding of larger proteins under conditions that more closely mimic the cellular environment. These studies span a wide range of scales, from the single molecule to chaperone-assisted rescue of substrate proteins. Particular problems include 1) understanding single molecule spectroscopy; 2) examining folding and kinetics of peptides under confinement, 3) modeling the effects of crowding on protein folding and 4) simulating chaperonin-assisted folding. In order to solve these problems Thirumalai uses a variety of theoretical and computational methods. They include ideas from statistical mechanics, principles of polymer and colloid science, and novel simulation methods. This research is addressing one of the central challenges of modern biology: to understand the physics and dynamics of large molecules such as proteins in a living cell. Thirumalai's work is expected to provide a conceptual framework for understanding how proteins fold. The outcome of the researches will set the stage for providing a quantitative and integrated picture of folding and dynamics with potential applications to a number of other topics including protein-protein and protein-RNA association. This project is supported by the Theoretical and Computational Chemistry Program in a co-funding arrangement with the Molecular Biophysics Program and with the Physics of Living Systems Program.