Classical Polarization and the Structure and Spectroscopy of Aqueous and Protein+Ligand Systems

波士顿大学的Thomas Kyes教授得到了理论和计算化学项目的支持，他开发和利用了这样一种想法，即通过仔细处理极化，直接的经典方法可以在描述水的性质、配体与蛋白质的结合、蛋白质折叠、蛋白质结合和相关光谱方面取代困难的量子计算。Kyes小组开发的强大的计算机模拟算法“统计温度分子动力学”使计算变得容易。结合在生物分子上的水影响生理活动，而外星环境中的水是生命所必需的。了解配体-蛋白质和蛋白质-蛋白质相互作用是有效药物设计的关键。因此，该项目的影响范围从天文学到生物技术行业。与光谱学家的密切合作确保了新方法最大限度地利用从实验测量中提取分子信息。

Professor Thomas Keyes of Boston University is supported by an award from the Theoretical and Computational Chemistry program to develop and exploit the idea that, with a careful treatment of polarization, straightforward classical methods can replace difficult quantum calculations in describing the properties of water, the binding of ligands to proteins, protein folding, protein association, and the related spectroscopy. The calculations are facilitated by application of the powerful "statistical temperature molecular dynamics" computer simulation algorithm developed in the Keyes group.Water bound to biological molecules influences physiological activity, and water in extra-terrestrial environments is essential for life. Understanding ligand-protein and protein-protein interactions is a key to efficient drug design. Thus the impact of the project ranges from astronomy to the biotech industry. Close collaborations with spectroscopists ensure that the new methods have maximum utilization for extracting molecular information from experimental measurements.