报告人：Bo Li（Department of Mathematics and Quantitative Biology Graduate Program, University of California, San Diego）

时间：2019年11月26日（周二）下午4：00

地点：欧阳楼314

摘要：The ligand-receptor binding/unbinding is a complex process in which water plays a critical role. To understand the kinetics of such a process, we develop an efficient approach that combines our level-set variational implicit-solvent model with the string method, and study the pathways of dry-wet transition in a model ligand-receptor system. We carry out Brownian dynamics simulations as well as Fokker-Planck equation modeling with our calculated potentials of mean force to capture the effect of solvent fluctuations to the binding and unbinding processes. Without the description of individual water molecules, we are able to predict the kinetics of such processes quantitatively in comparison with the explicit-water molecular dynamics simulations. Our work (Zhou, Weiss, Cheng, Dzubiella, McCammon, and Li, PNAS, 2019) indicates that the binding/unbinding can be controlled by a few key parameters, and provides a tool of efficiently predicting molecular recognition with application in drug design.

联系人：赖俊老师 laijun6@zju.edu.cn

欢迎大家参加！