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.
Molecular simulation studies of hydrophobic gating in nanopores and ion channels
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Jemma L. Trick, Prafulla Aryal, Stephen J. Tucker, Mark S. P. Sansom; Molecular simulation studies of hydrophobic gating in nanopores and ion channels. Biochem Soc Trans 1 April 2015; 43 (2): 146–150. doi: https://doi.org/10.1042/BST20140256
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