Energetics of Multi-Ion Conduction Pathways in Potassium Ion Channels.

ABSTRACT: Potassium ion channels form pores in cell membranes, allowing potassium ions through while preventing the passage of sodium ions. Despite numerous high-resolution structures, it is not yet possible to relate their structure to their single molecule function other than at a qualitative level. Over the past decade, there has been a concerted effort using molecular dynamics to capture the thermodynamics and kinetics of conduction by calculating potentials of mean force (PMF). These can be used, in conjunction with the electro-diffusion theory, to predict the conductance of a specific ion channel. Here, we calculate seven independent PMFs, thereby studying the differences between two potassium ion channels, the effect of the CHARMM CMAP forcefield correction, and the sensitivity and reproducib

SUBMITTER: Fowler PW 

PROVIDER: S-EPMC3864263 | biostudies-literature | 2013 Nov

REPOSITORIES: biostudies-literature