Topics in Protein Folding and Protein Dynamics

Dev Thirumalai得到了理论和计算化学计划的资助，继续他对蛋白质折叠和蛋白质动力学的研究。Thirumalai在他之前的工作中表明，蛋白质折叠动力学的许多细节可以通过决定蛋白质相的特征温度来理解。他从热力学的角度预测了折叠的时间尺度和机制。在下一阶段的研究中，他将专注于与蛋白质折叠有关的三个主要领域：1)他将开发简单的非晶格模型，其中包括侧链和手性的影响，目的是了解肽片段的动力学和热力学；2)他将使用分子动力学模拟来探索尿素作为变性剂对模型系统的作用；3)他将利用简单的模型来了解伴侣蛋白介导的蛋白质折叠的一般原理。这项工作的大部分依赖于统计力学和用于玻璃研究的模拟。这种理论方法将提供对蛋白质折叠性质的基本理解。这一问题目前处于蛋白质研究的前沿，对影响蛋白质折叠的因素的基本了解可能会对生物技术产业产生巨大影响。

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.