Theoretical Studies of Proteins in Solution: ROW Award

本文提出的研究是建立大分子水溶液溶剂化的分子理论。具体来说，一野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的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模拟。然而，当大分子的大小或数量增加时，这就变得不切实际了，因为足够的溶剂化层需要大量的溶剂分子，特别是当存在长期库仑力时。与其明确地模拟所有的溶剂分子，Ichiye博士建议发展溶剂化的分析理论，其中包括溶剂的分子性质。这种方法涉及积分方程理论，该理论预测液体的分子结构，给出与计算机模拟中使用的相同的分子间势。

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.