Simulating Current-Voltage Relationships for a Narrow Ion Channel Using the Weighted Ensemble Method.

ABSTRACT: Ion channels are responsible for a myriad of fundamental biological processes via their role in controlling the flow of ions through water-filled membrane-spanning pores in response to environmental cues. Molecular simulation has played an important role in elucidating the mechanism of ion conduction, but connecting atomistically detailed structural models of the protein to electrophysiological measurements remains a broad challenge due to the computational cost of reaching the necessary time scales. Here, we introduce an enhanced sampling method for simulating the conduction properties of narrow ion channels using the Weighted ensemble (WE) sampling approach. We demonstrate the application of this method to calculate the current–voltage relationship as well as the nonequilibrium ion distr

SUBMITTER: Adelman JL 

PROVIDER: S-EPMC4573566 | biostudies-literature | 2015 Apr

REPOSITORIES: biostudies-literature