Topics in Protein Folding and Protein Dynamics

Devarajan Thirumalai得到了理论和计算研究所的资助，继续他在蛋白质折叠和蛋白质动力学的统计机械处理方面的研究。建议在四个主要领域开展工作：1)发展简单的非晶格模型，表示目标天然构象为四螺旋束的蛋白质的α碳；2)使用最小模型研究变性剂对蛋白质展开和重折叠的影响；3)将最小模型扩展到更真实的模型，包括可用于模拟真实蛋白质的侧链的影响；以及4)使用瞬时简正模式来表征蛋白质势能面的崎岖景观，并利用这些技术进一步表征蛋白质动力学和最佳反应路径。这一理论方法将提供对蛋白质折叠性质的基本理解。这个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有一个基本的了解，这将对生物技术产业产生巨大的影响。

Devarajan Thirumalai is supported by a grant from the Theoretical and Computational to continue his research in statistical mechanical treatment of protein folding and protein dynamics. Work is proposed in four major areas: 1) the development of simple off lattice models representing the alpha carbons of proteins whose target native conformations are four helix bundles; 2) molecular dynamics studies of the effect of denaturants on the unfolding and refolding of proteins using minimal models; 3) extension of the minimal models to more realistic models that include the effects of side chains that can be used to model real proteins; and 4) use of instantaneous normal modes to characterize the rugged landscape of protein potential energy surfaces, and to further characterize the protein dynamics and optimal reaction pathways using these techniques. 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 will have an enormous impact on the biotechnology industry.