Subpicosecond Resolution Studies of Internal Motions in Proteins

蛋白质内部运动的超快时间分辨测量与基于分子动力学的蛋白质运动计算之间将建立直接联系。这些实验将使用吸收和发射各向异性技术来研究取向修正函数和有序参数。其目的是提供一套明确的衡量标准，以与当前的模拟技术相匹配，并评估潜力模型的充分性。此外，还将对精心选择的蛋白质(包括溶剂)进行补充模拟。近年来，蛋白质分子的内部运动引起了人们的极大兴趣，因为它们可能在蛋白质功能中具有重要意义。各种研究蛋白质动力学的技术已经发展起来。时间分辨光谱学和计算机的进步正在扩大实验和模拟的时间尺度，因此开始有可能进行直接比较。弗莱明博士研究的主要目的是以尽可能清晰和直接的方式进行这些比较。

A direct connection will be made between ultrafast time resolved measurements of the internal motions of proteins and calculations of protein motion based on molecular dynamics. The experiments will use both absorption and emission anisotropy techniques to study orientational correction functions and order parameters. The aim is to provide a definite set of measurements against which to match current simulation techniques and assess the adequacy of the potential model. In addition, complementary simulations of carefully chosen proteins including solvent will be carried out. The internal motions of protein molecules have generated much interest in recent years because of their possible significance in protein function. A variety of techniques for the study of protein dynamics have been developed. Improvements in time resolved spectroscopy and computers are extending the time scale of both experiment and simulation so that it is beginning to be possible to make direct comparisions. The major aim of Dr. Fleming's research is to make these comparisions in as clear and direct a way as possible.//