NER: Dynamical Potentials for Charge Transfer in Molecular Motors

新墨西哥大学的Susan Atlas和洛斯阿拉莫斯国家实验室的Steven Vone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。这项纳米规模的探索性研究拨款将使人们能够利用并行的分子动力学模拟计算机代码，在从甘氨酸到动蛋白和肌球蛋白的纳米级生物物理系统中，为自洽的动态电荷转移模拟而设计势能。这项高风险/高影响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。它代表了验证电荷转移势在小但生物化学相关的分子系统上的方法学的重要的第一步。

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.