Interaction of K+ ion with the solvated gramicidin A transmembrane channel

Using Urry's gramicidin A (GA) atomic coordinates and ab into calculations, the interaction energies of a K+ ion with GA are examined. From these energies the values of the fitting parameters are obtained for 6–12-1 atom-atom pair potentials. The potential of the GA channel as experienced by the ion is analyzed in detail. An energy profile of the K+ ion in the GA channel is obtained by analyzing iso-energy maps. Using Monte Carlo simulations, the energy profiles of the K+ ion with the solvated GA channel are analyzed and the hydration structures in the presence of the K+ ion are studied