3D Geometric Monte Carlo Fitting of LRET Data

Abstract

current. The magnitude of the gating charge in Kv1.2 potassium channel is calculated from more than 1microsecond of all-atom molecular dynamics simulation. Free energy calculations are performed to determine the individual contribution of several (nine) charged residues of the VSD to the gating charge. The total gating charge obtained for the refined models of the channel is~10.5e, indicating that the refined model of the closed resting state most likely represents an intermediate conformation that precedes closing of the channel. Through steered molecular dynamics (SMD) simulations we identify a closed conformation of the channel, corresponding to a gating charge of 12.7e, in accord with experimental values obtained for the Shaker potassium channel. 2694-PosPathway Calculation of the Conformational Transition of the Voltage Sensor Domain in the Kv1.2 Channel