Effective polarization in potassium channel simulations: Ion conductance, occupancy, voltage response, and selectivity.

ABSTRACT: Potassium (K⁺) channels are widely distributed in many types of organisms. They combine high efficiency (~100 pS) and K⁺/Na⁺ selectivity by a conserved selectivity filter (SF). Molecular Dynamics (MD) simulations can provide detailed, atomistic mechanisms of this sophisticated ion permeation. However, currently there are clear inconsistencies between computational predictions and experimental results. First, the ion occupancy of the SF in simulations is lower than expected (~2.5 in MD compared to ~4 in X-ray crystallography). Second, in many reported MD simulations of K⁺ channels, K⁺ conductance is typically an order of magnitude lower than experimental values. This discrepancy is in part because the force fields used in MD simulations

SUBMITTER: Hui C 

PROVIDER: S-EPMC12130843 | biostudies-literature | 2025 May

REPOSITORIES: biostudies-literature