Theoretical Studies of Aqueous Solvation of Proteins

这里描述的研究是为了发展水的理论， 蛋白质的溶剂化。 简单的连续溶剂模型是 不足以描述诸如氢键的现象， 水偶极子的方向，以及相互作用， 只有几个水层的分离。 三个主要 该项目的目标是开发分析分子 溶剂化理论，利用这些理论来开发新的方法 用于处理分子动力学模拟中的溶剂效应，以及 研究特定蛋白质红氧蛋白的溶剂化。 而 直接的方法是将水分子 蛋白质的计算机模拟，这变得不切实际， 蛋白质和其他分子的大小或数量增加。 的 这里的方法是采用积分方程理论，预测 液体的分子结构，但计算量要小得多 模拟方法。 这些理论可以用来计算 溶剂对蛋白质的净作用力 %%% 溶剂对大分子作用的理论对于 发展理论方法，以探讨结构，动力学和 生物聚合物的热力学 当前的具体问题， 可以应用这些理论的蛋白质包括折叠， 酶-底物结合，以及内部和之间的电子转移 proteins.

The research described here is to develop theories for aqueous solvation of proteins. Simple continuum solvent models are insufficient to describe phenomena such as hydrogen-bonding, orientation of water dipoles, and interactions involving separations of only a few water layers. The three main objectives of this project are to develop analytic molecular theories of solvation, to use these theories to develop new methods for treating solvent effects in molecular dynamics simulations, and to study the solvation of a specific protein, rubredoxin. While the straightforward approach is to include water molecules in computer simulations of proteins, this becomes impractical as the size or number of proteins and other molecules increases. The approach here is to employ integral equation theories which predict the molecular structure of liquids but with much less computation than simulation methods. These theories can be used to calculate the net forces on the protein due to the solvent. %%% Theories for solvent effects on macromolecules are crucial to developing theoretical methods to probe the structure, dynamics and thermodynamics of biopolymers. Specific, current problems for proteins to which these theories can be applied include folding, enzyme-substrate binding, and electron-transfer in and between proteins.