NER: Dynamical Potentials for Charge Transfer in Molecular Motors

NER：分子马达中电荷转移的动力势

• 批准号: 0304710
• 负责人: Susan Atlas
• 金额: $ 9.82万
• 依托单位: University of New Mexico
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-08-15 至 2005-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0304710&HistoricalAwards=false
• 关键词: NER; Dynamical; Potentials; Charge; Transfer

Susan Atlas of the University of New Mexico and Steven Valone of Los Alamos National Laboratory are supported by the Theoretical and Computational Chemistry Program and the Materials Theory Program to develop novel theoretical methodology to treat charge-transfer effects in molecular motor systems. This Nanoscale Exploratory Research grant will enable construction of potentials designed for self-consistent, dynamical charge transfer simulations in nanoscale biophysical systems ranging from glycine to kinesin and myosin using parallelized molecular dynamics simulation computer codes.This high risk/high impact research will aid in developing a detailed understanding of the mechanism by which molecular motors convert chemical energy into directed motion. It represents an important initial step in verifying the methodology of charge-transfer potentials on a small but biochemically relevant molecular system.

新墨西哥州大学的Susan Atlas和洛斯阿拉莫斯国家实验室的Steven Valone得到了理论和计算化学计划以及材料理论计划的支持，以开发新的理论方法来处理分子马达系统中的电荷转移效应。 这项纳米级探索性研究资助将使我们能够利用并行分子动力学模拟计算机代码，在从甘氨酸到驱动蛋白和肌球蛋白的纳米级生物物理系统中构建自洽的动态电荷转移模拟。这项高风险/高影响力的研究将有助于详细了解分子马达将化学能转化为定向运动的机制。 这是一个重要的初始步骤，在验证的方法学的电荷转移电位的一个小的，但生化相关的分子系统。