Modeling Aqueous Solvation in Biology

描述(由申请者提供)：我们建议KEN与 Dill(加州大学旧金山分校)和Vojeslav Vlachy(斯洛文尼亚)为 非极性、极性和离子溶质在水中的溶剂化。我们将使用模型 例如与蒙特卡罗结合使用的MB模型和其他模型 模拟、积分方程式理论和热力学微扰 方法：研究方法。 感兴趣的问题与全原子可以解决的问题相辅相成 计算机模拟：疏水性涉及到大量的 热容呢？为什么碳氢化合物的溶剂化热焓通常为正？ 在水里？溶质几何形状的影响是什么：溶质结合在一个 空腔不同于绑定到球体？酒精和尿素是如何扰乱 水结构？霍夫迈斯特系列的基础是什么？ 解决方案改变疏水效果？是什么让一些盐变得杂乱无章 其他人是可渗性的吗？我们认为这些都是普遍存在的重大问题 建模研究尚未解决的原则，而这可能 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.