Abstract:In studies of ion channel systems, due to the huge computational cost of polarizable force fields, classical force fields remain the most widely used for a long time. In this work, we used the AMOEBA polarizable atomic multipole force field in enhanced sampling simulations of single-channel gramicidin A (gA) and double-channel gA systems and investigated its reliability in characterizing ion-transport properties of the gA ion channel under dimerization. The influence of gA dimerization on the permeation of pot… Show more
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