Theoretical Studies of Proteins in Solution: ROW Award

本文提出的研究目的是发展大分子水溶剂化的分子理论。具体地说，Ichiye博士对整个折叠蛋白质的溶剂化感兴趣，而不仅仅是亚基或均聚物。大分子溶剂化的最直接方法似乎是通过计算机模拟，例如分子动力学模拟，其中所有的溶质和溶剂分子都被建模。然而，当大分子的尺寸或数量增加时，这变得不切实际，因为足够的溶剂层需要大量的溶剂分子，特别是当存在长程库仑力时。Ichiye博士没有显式地模拟所有的溶剂分子，而是建议发展溶剂化的解析理论，其中包括溶剂的分子性质。这种方法涉及到积分方程式理论，它预测给定与计算机模拟中使用的相同分子间势的液体的分子结构。

The research proposed here is to develop a molecular theory for aqueous solvation of macromolecules. Specifically, Dr. Ichiye is interested in the solvation of entire folded proteins, not just subunits or homopolymers. The most straightforward approach to the solvation of macromolecules would appear to be via computer simulations, such as molecular dynamics simulations, in which all the solute and solvent molecules are modeled. However, when the size or number of macromolecules increases, this becomes impractical because of the large number of solvent molecules needed for sufficient layers of solvation, especially when there are long-ranged Coulombic forces. Rather than explicitly simulating all of the solvent molecules, Dr. Ichiye proposes to develop analytic theories of solvation which include the molecular nature of the solvent. This approach involves integral equation theories which predict the molecular structure of liquids given the same intermolecular potentials as used in computer simulations.