Modeling specific-ion effects in aqueous solutions and ion channels

模拟水溶液和离子通道中的特定离子效应

• 批准号: 0709560
• 负责人: Thomas Beck
• 金额: $ 40.9万
• 依托单位: University of Cincinnati Main Campus
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-08-15 至 2011-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0709560&HistoricalAwards=false
• 关键词: Modeling; specific; ion; effects; aqueous

Thomas Beck of the University of Cincinnati is supported by an award from the Theoretical and Computational Chemistry program for research to develop theoretical methodology for modeling specific-ion effects in aqueous solutions and ion channels. The work is focused on determining a quantitative understanding of the specific-ion, or Hofmeister, effect in which a strong dependence on ion type, particularly the anion identity, is seen in salting-out of proteins, basic colloidal interactions, properties of polyelectrolytes, and other related topics. Beck and his coworkers address this problem by performing accurate quantum chemical calculations for interactions between ions and their neighboring solvation shells. The inner shell solvation is then coupled to a continuum or classical molecular dynamics approximation for the outer shell contribution to the free energy. The conceptual link that allows the physical partitioning is the Potential Distribution Theorem (PDT) which allows for exact partitioning of free energy contributions of the various components. The work is having a broader impact on our understanding of biophysical systems, particularly membranes and ion channels.

辛辛那提大学的托马斯贝克获得了理论与计算化学项目的一项奖励，该项目的研究旨在开发用于模拟水溶液和离子通道中特定离子效应的理论方法。这项工作的重点是确定一个定量的了解特定的离子，或霍夫迈斯特，效果，其中强烈依赖于离子类型，特别是阴离子的身份，被认为是在盐析的蛋白质，基本的胶体相互作用，性质的聚电解质，和其他相关的主题。Beck和他的同事通过对离子与其邻近的溶剂化壳层之间的相互作用进行精确的量子化学计算来解决这个问题。内壳溶剂化，然后耦合到一个连续或经典的分子动力学近似的外壳贡献的自由能。允许物理划分的概念联系是势能分布定理（PDT），它允许对各种组分的自由能贡献进行精确划分。这项工作对我们理解生物物理系统，特别是膜和离子通道产生了更广泛的影响。