Water in Electronic Structure Calculations: Development of New Methods

9509122 Ichiye虽然气相分子的电子结构计算是一个非常发达的领域，但孤立分子的电子结构计算仍处于起步阶段。本研究将溶剂效应纳入蛋白质的电子结构计算。简单的连续介质溶剂模型不足以描述诸如氢键、局部介电扰动和仅涉及少数水层分离的现象。为了模拟溶剂化的分子性质，这里使用的方法将在密度泛函电子结构方法中加入统计力学积分方程理论，该理论先前由该小组开发用于描述球形分子的水溶剂化。虽然气相分子的电子结构计算是一个非常发达的领域，但溶液分子的电子结构计算仍处于起步阶段。本研究将溶剂效应纳入蛋白质的电子结构计算。电子结构计算在计算和理论生物物理学中都是非常重要的。例如，它们对于获得对电子转移蛋白和酶的结构-功能关系的基本理解很重要。它们在势能函数参数的发展中也很重要。＊＊＊

9509122 Ichiye While electronic structure calculations of gas-phase molecules is a very well developed field, such calculations for molecules in solation are still in their infancy. This research will incorporate solvent effects into electronic structure calculations of proteins. Simple continuum solvent models are insufficient to describe phenomena such as hydrogen bonding, local dielectric perturbations and phenomena involving separations of only a few water layers. To model the molecular nature of solvation, the approach used here will add a statistical mechanical integral equation theory, previously developed by this group to describe aqueous solvation of globular molecules, into density functional electronic structure methods. %%% While electronic structure calculations of gas-phase molecules is a very well developed field, such calculations for molecules in solution are still in their infancy. This research will incorporate solvent effects into electronic structure calculations of proteins. Electronic structure calculations are very important in computational and theoretical biophysics. For instance, they are important in gaining a fundamental understanding of the structure-function relationships of electron transfer proteins and enzymes. They are also important in the development of potential energy function parameters. ***