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 in the Chemistry Division and the Molecular Biophysics Program in the Division of Molecular and Cellular Biosciences to continue work on protein folding and protein dynamics. This work is characterized by the development of algorithms and theories to interpret various topics, such as the force-induced unfolding of proteins and the assembly of beta-hairpin structures. These concepts and methods are used to make precise predictions that can be tested in experiments. This current project focuses on three areas: 1) obtaining a greater understanding of elementary processes in protein folding, such as loop formation and beta-hairpin formation; 2) investigating the mechanism of urea-induced denaturation; and 3) studying the chaperone-assisted folding of proteins. Much of this work relies on statistical mechanics and simulations that have been used for the studies of glasses.In this project there is a close connection between Thirumalai's theoretical and computational studies and recent experimental work, a connection that is often missing in similar computational investigations. The theoretical approach used here will provide a basic understanding of the folding properties of proteins, such as why a particular amino acid sequence adopts a particular folded conformation. Such problems are 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.