Modeling Aqueous Solvation in Biology

描述（由申请人提供）：我们提出了肯之间的合作 Dill（加州大学旧金山分校）和Vojeslav Vlachy（斯洛文尼亚）开发简化模型， 非极性、极性和离子溶质在水中的溶剂化。我们将使用模型 如MB模型和其他与蒙特卡罗结合使用的模型 模拟，积分方程理论，并通过热力学扰动 方法. 感兴趣的问题补充了那些可以通过全原子 计算机模拟：是什么原因，疏水性涉及一个大的 热容量？为什么碳氢化合物的溶剂化焓经常是正的 在水里吗溶质几何形状的影响是什么： 与绑定到球体不同的空腔？酒精和尿素是如何干扰 水结构？霍夫迈斯特系列的基础是什么， 溶液改变疏水效果？是什么使一些盐离液， 其他kosmotropic？我们认为这些都是重要的问题， 这一原则尚未通过建模研究得到解决， 在基础生物化学中具有相当重要的意义。

DESCRIPTION (provided by applicant): We propose a collaboration between Ken Dill (UCSF) and Vojeslav Vlachy (Slovenia) to develop simplified models for the solvation of nonpolar, polar, and ionic solutes in water. We will use models such as the MB model and others, used in conjunction with Monte Carlo simulations, integral equation theories, and by thermodynamic perturbation methods. The questions of interest complement those that can be addressed by all-atom computer simulations: What is the reason that hydrophobicity involves a large heat capacity? Why is the enthalpy of solvation often positive for hydrocarbons in water? What are the effects of solute geometry: is solute binding inside a cavity different than binding to a sphere? How do alcohols and urea perturb water structure? What is the basis for the Hofmeister series, whereby salts in solution change the hydrophobic effect? What makes some salts chaotropic and others kosmotropic? We believe these are important problems of general principle that have not yet been addressed by modeling studies, and that could be of considerable importance in fundamental biochemistry.