Modeling Aqueous Solvation in Biology

生物学中的水溶剂化建模

• 批准号: 6526070
• 负责人: Ken A Dill
• 金额: $ 22.29万
• 依托单位: UNIVERSITY OF CALIFORNIA, SAN FRANCISCO
• 依托单位国家: 美国
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-09-01 至 2005-08-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6526070
• 关键词: alcohols; chemical bond; chemical structure function; computer simulation; dielectric property; hydropathy; intermolecular interaction; ions; mathematical model; model design /development; molecular dynamics; molecular shape; molecular size; physical model; salts; solubility; solute; statistics /biometry; stoichiometry; structural biology; temperature; thermodynamics; urea; water; water solution

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.

描述（由申请人提供）：我们建议 Ken 之间进行合作 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 例如MB模型等，与蒙特卡罗结合使用 模拟、积分方程理论和热力学扰动 方法。 感兴趣的问题补充了全原子可以解决的问题 计算机模拟：疏水性涉及大量的原因是什么？ 热容量？为什么碳氢化合物的溶剂化焓通常为正值 在水中？溶质几何形状有什么影响：溶质是否结合在 空腔与绑定到球体不同？酒精和尿素如何扰乱 水结构？霍夫迈斯特系列的基础是什么，其中盐 溶液改变疏水作用？是什么使一些盐离液并 其他人趋向性？我们认为这些都是普遍存在的重要问题 建模研究尚未解决的原则，并且可以 在基础生物化学中具有相当重要的意义。