Molecular Dynamics Simulations of Ion Permeation in Human Voltage-Gated Sodium Channels.

ABSTRACT: The recent determination of cryo-EM structures of voltage-gated sodium (Na_v) channels has revealed many details of these proteins. However, knowledge of ionic permeation through the Na_v pore remains limited. In this work, we performed atomistic molecular dynamics (MD) simulations to study the structural features of various neuronal Na_v channels based on homology modeling of the cryo-EM structure of the human Na_v1.4 channel and, in addition, on the recently resolved configuration for Na_v1.2. In particular, single Na⁺ permeation events during standard MD runs suggest that the ion resides in the inner part of the Na_v selectivity filter (SF). On-the-fly free energy parametrization (OTFP) temperature-accelerated molecu

SUBMITTER: Alberini G 

PROVIDER: S-EPMC10210251 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature