Referenced in: none

Automatically associated channels: TWIK1

Title: Molecular simulation studies of hydrophobic gating in nanopores and ion channels.

Authors: Jemma L Trick, Prafulla Aryal, Stephen J Tucker, Mark S P Sansom

Journal, date & volume: Biochem. Soc. Trans., 2015 Apr 1 , 43, 146-50

PubMed link: http://www.ncbi.nlm.nih.gov/pubmed/25849908

Abstract
Gating in channels and nanopores plays a key role in regulating flow of ions across membranes. Molecular simulations provide a 'computational microscope' which enables us to examine the physical nature of gating mechanisms at the level of the single channel molecule. Water enclosed within the confines of a nanoscale pore may exhibit unexpected behaviour. In particular, if the molecular surfaces lining the pore are hydrophobic this promotes de-wetting of the pore. De-wetting is observed as stochastic liquid-vapour transitions within a pore, and may lead to functional closure of a pore to the flow of ions and/or water. Such behaviour was first observed in simulations of simple model nanopores and referred to as 'hydrophobic gating'. Simulations of both the nicotinic acetylcholine receptor and of TWIK-1 potassium channels (the latter alongside experimental studies) suggest hydrophobic gating may occur in some biological ion channels. Current studies are focused on designing hydrophobic gates into biomimetic nanopores.