A Multi-Scale Approach to Model K⁺ Permeation Through the KcsA Channel.

ABSTRACT: K⁺ channels allow a very efficient passage of K⁺ ions through the membrane while excluding Na⁺ ions, and these properties are essential for life. The 3D structure of the KcsA K⁺ channel, solved more than 20 years ago, allows to address many relevant aspects of K⁺ permeation and selectivity mechanisms at the molecular level. Recent crystallographic data and molecular dynamics (MD) studies suggest that no water is normally present inside the selectivity filter (SF), which can instead accommodate four adjacent K⁺ ions. Using a multi-scale approach, whereby information taken from a low-level simulation approach is used to feed a high-level model, we studied the mechanism of K⁺ permeation through KcsA channels. More sp

SUBMITTER: Horng TL 

PROVIDER: S-EPMC9332843 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature