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 (Thomas Beck) 获得了理论和计算化学项目奖项的支持，该项目致力于开发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对特定离子或霍夫迈斯特效应的定量理解，其中在蛋白质的盐析、基本胶体相互作用、聚电解质的性质、以及其他相关主题。贝克和他的同事通过对离子与其相邻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。然后将内壳溶剂化与连续体或经典分子动力学近似耦合，以了解外壳对自由能的贡献。允许物理划分的概念链接是势分布定理 (PDT)，它允许精确划分各个组件的自由能贡献。这项工作对我们对生物物理系统，特别是膜和离子通道的理解产生了更广泛的影响。