Functional Annotation of Ion Channel Structures by Molecular Simulation.

ABSTRACT: Ion channels play key roles in cell membranes, and recent advances are yielding an increasing number of structures. However, their functional relevance is often unclear and better tools are required for their functional annotation. In sub-nanometer pores such as ion channels, hydrophobic gating has been shown to promote dewetting to produce a functionally closed (i.e., non-conductive) state. Using the serotonin receptor (5-HT₃R) structure as an example, we demonstrate the use of molecular dynamics to aid the functional annotation of channel structures via simulation of the behavior of water within the pore. Three increasingly complex simulation analyses are described: water equilibrium densities; single-ion free-energy profiles; and computational electrophysiology. All three app

SUBMITTER: Trick JL 

PROVIDER: S-EPMC5145807 | biostudies-literature | 2016 Dec

REPOSITORIES: biostudies-literature