Free Energy Surfaces and Dynamics of Chemical Reactions in Solution

在溶液和蛋白质环境中研究化学反应的方法开发和应用。新的理论方法被称为LRFE-SCF、RISM-MP2和QM/MM-MF方法。为了阐明凝聚态光化学过程的机理，我们提出了一种新的基于非平衡自由能面定位最小能量圆锥交点的计算框架。我们还利用电荷响应核（charge response kernel， CRK）建立了一种新的蛋白质分子力学力场，并将其应用于蛋白质和离子液体的电子极化效应研究。

Method development and applications have been made for studying hemical reactions in solution and protein environments. New theoretical methods have een developed called LRFE-SCF, RISM-MP2, and QM/MM-MF methods. To elucidate the echanism of photochemical processes in condensed phase, we proposed a new omputational framework for locating minimum energy conical intersection based on on-equilibrium free energy surfaces. We also developed a new molecular mechanical force ield for proteins using charge response kernel (CRK) and applied it to the study of lectronic polarization effects on proteins and ionic liquids.