Polarization Effects in Water-Mediated Selective Cation Transport across a Narrow Transmembrane Channel.

ABSTRACT: Despite the progress in modeling complex molecular systems of ever-increasing complexity, a quantitatively accurate computational treatment of ion permeation through narrow membrane channels remains challenging. An important factor to reach this goal is induced electronic polarization, which is likely to impact the permeation rate of small ions through narrow molecular pores. In this work, we extended the recently developed polarizable force field based on the classical Drude oscillators to assess the role of induced polarization effects on the energetics of sodium and potassium ion transport across the gramicidin A (gA) ion channel. The inclusion of induced polarization lowers barriers present in 1D potential of mean force (PMF) for cation permeation by ∼50% compared to those obtained wit

SUBMITTER: Ngo V 

PROVIDER: S-EPMC8453344 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature