Topics in Protein Folding and Protein Dynamics

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Dev Thirumalai is supported by a grant from the Theoretical and Computational Chemistry Program to continue his studies of protein folding and protein dynamics. Thirumalai has shown in his previous work that many details of the kinetics of protein folding may be understood in terms of the characteristic temperatures that determine the phases of proteins. He has predicted the folding time scales and the mechanisms in terms of the underlying thermodynamics. In the next phase of his research he will focus on three major areas involving protein folding: 1) he will develop simple off-lattice models that include the effects of side chains and chirality with the purpose of understanding the kinetics and thermodynamics of peptide fragments; 2) he will use molecular dynamics simulations to probe the action of urea as a denaturant on model systems; 3) he will exploit simple models to gain an understanding of the general principles that govern chaperonin-mediated protein folding. Much of this work relies on statistical mechanics and simulations that have been used for the studies of glasses.This theoretical approach will provide the basic understanding of the folding properties of protein. This problem is currently at the frontier of protein research, and a basic understanding of the factors that influence protein folding could have an enormous impact on the biotechnology industry.