Electric Field Induced Wetting of a Hydrophobic Gate in a Model Nanopore Based on the 5-HT3 Receptor Channel

ACS Nano
G. KlesseMark S P Sansom

Abstract

In this study we examined the influence of a transmembrane voltage on the hydrophobic gating of nanopores using molecular dynamics simulations. We observed electric field induced wetting of a hydrophobic gate in a biologically inspired model nanopore based on the 5-HT3 receptor in its closed state, with a field of at least ∼100 mV nm-1 (corresponding to a supra-physiological potential difference of ∼0.85 V across the membrane) required to hydrate the pore. We also found an unequal distribution of charged residues can generate an electric field intrinsic to the nanopore which, depending on its orientation, can alter the effect of the external field, thus making the wetting response asymmetric. This wetting response could be described by a simple model based on water surface tension, the volumetric energy contribution of the electric field, and the influence of charged amino acids lining the pore. Finally, the electric field response was used to determine time constants characterizing the phase transitions of water confined within the nanopore, revealing liquid-vapor oscillations on a time scale of ∼5 ns. This time scale was largely independent of the water model employed and was similar for different sized pores representative o...Continue Reading

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Citations

Jan 14, 2021·The Journal of Physical Chemistry. B·Shanlin RaoMark S P Sansom
Aug 26, 2020·Chemical Reviews·Charlotte I LynchMark S P Sansom

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Methods Mentioned

BETA
dissection

Software Mentioned

R
TIP4P
OpenMM
NUTS
brms
MDAnalysis
Stan
GROMACS
custom

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