CAREER: Multiscale Simulations of Chloride Transport Proteins by Combined Quantum and Classic Mechanical Approaches

职业：通过结合量子和经典机械方法对氯离子转运蛋白进行多尺度模拟

• 批准号: 0952337
• 负责人: Hai Lin
• 金额: $ 62.5万
• 依托单位: University of Colorado at Denver-Downtown Campus
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-01-01 至 2015-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0952337&HistoricalAwards=false
• 关键词: CAREER; Multiscale; Simulations; Chloride; Transport

Hai Lin of the University of Colorado at Denver is supported by a CAREER award from the Theory, Models and Computational Methods program to carry out multiscale simulations of chloride transport proteins by combined quantum and classical mechanical approaches. The Molecular and Cell Biology division also contributes to this award in a co-funding arrangement. The research focuses on understanding the gating, selectivity and permeation of the Cl- and Cl-/H+ exchangers. In particular, Lin and coworkers are investigating how quantum effects, such as charge transfer and tunneling, tune the mechanism and the underlying dynamics of ion translocation. In order to perform these calculations, they are further developing the open boundary QM/MM method. Unlike conventional QM/MM methods, the open boundary method permits the quantum and classical subsystems to exchange atoms and charges on the fly in dynamic simulations, making it very suitable for the study of ion transport.The ClC chloride transport proteins have been found to be associated with a variety of critical physiological and cellular processes such as neuroexcitation, cell-volume regulation, organic solute transport and muscle contraction. Defects in these channels lead to a variety of hereditary diseases

科罗拉多大学丹佛分校的 Hai Lin 获得了理论、模型和计算方法项目的职业奖的支持，通过结合量子和经典力学方法对氯离子转运蛋白进行多尺度模拟。分子和细胞生物学部门也通过共同资助安排为该奖项做出了贡献。该研究的重点是了解 Cl- 和 Cl-/H+ 交换器的门控、选择性和渗透。特别是，林和同事正在研究量子效应（例如电荷转移和隧道效应）如何调整离子易位的机制和潜在动力学。为了执行这些计算，他们正在进一步开发开放边界 QM/MM 方法。与传统的 QM/MM 方法不同，开放边界方法允许量子和经典子系统在动态模拟中动态交换原子和电荷，使其非常适合离子转运的研究。已发现 ClC 氯化物转运蛋白与各种关键的生理和细胞过程相关，例如神经兴奋、细胞体积调节、有机溶质转运和肌肉收缩。这些通道的缺陷会导致多种遗传性疾病