DYNAMICS OF PEPTIDES AND PROTEINS

蛋白质动力学的精确描述是一个基本的 理解这种结构和功能之间的关系， 各种各样的问题：配体与蛋白质的结合，催化剂， 酶的活性和离子通过膜的运输。 计算机 蛋白质动力学的模拟构成了 这是一种研究蛋白质内部运动的方法。 的 这项建议的目标有三个：（1）继续我们的主要努力 旨在加强计算机模拟之间的联系 蛋白质动力学的实验探针，（2）探索 构象柔性和蛋白质结构之间的关系， 功能，（3）开发新的和更精确的仿真技术。 我们小组目前正在使用模拟方法研究的蛋白质 包括肌红蛋白、卵类粘蛋白酶抑制剂和 华根霉羧基蛋白酶与胃蛋白酶抑制剂。 附加模型 肽系统也在研究中。

A precise description of protein dynamics is fundamental to an understanding of the relationship between structure and function for such diverse problems as: the binding of ligands to proteins, the catalytic activity of enzymes and the transport of ions through membranes. Computer simulations of protein dynamics constitute the most detailed theoretical approach available for studying the internal motions of proteins. The goals of this proposal are threefold: (1) to continue our major effort directed towards strengthening the connections between computer simulations and experimental probes of protein dynamics, (2) to explore the relationship between conformational flexibility and protein structure and function, and (3) to develop new and more accurate simulation techniques. The proteins currently being studied using simulation methods in our group include myoglobin, ovomucoid proteinase inhibitors and the complex of Rhizopus chinensis carboxyl proteinase with pepstatin. Additional model peptide systems are also being investigated.