NER: Dynamical Potentials for Charge Transfer in Molecular Motors

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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.