Realistic simulation of the activation of voltage-gated ion channels.

Proceedings of the National Academy of Sciences of the United States of America
Anatoly DrygaA Warshel

Abstract

Understanding the detailed mechanism of the activation of voltage-gated ion channels has been a problem of great current interest. Reliable molecular simulations of voltage effects present a major challenge because meaningful converging microscopic simulations are not yet available and macroscopic treatments involve major uncertainties regarding the dielectric constant used and other key features. The current work has overcome some of the above challenges by using our recently developed coarse-grained (CG) model in simulating the activation of the Kv1.2 channel. The CG model has allowed us to explore problems that cannot be addressed at present by fully microscopic simulations, while providing insights on some features that are not usually considered in continuum models, including the distribution of the electrolytes between the membrane and the electrodes during the activation process and thus the nature of the gating current. Furthermore, the clear connection to microscopic descriptions combined with the power of CG modeling offers a powerful tool for exploring the energy balance between the protein conformational energy and the interaction with the external potential in voltage-activated channels. Our simulations have reprod...Continue Reading

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Citations

Oct 6, 2012·Chemical Reviews·Christopher MaffeoAleksei Aksimentiev
Aug 29, 2012·Proceedings of the National Academy of Sciences of the United States of America·Shayantani Mukherjee, Arieh Warshel
Jan 28, 2014·Proceedings of the National Academy of Sciences of the United States of America·Ilsoo Kim, Arieh Warshel
Jul 23, 2014·Proceedings of the National Academy of Sciences of the United States of America·Ilsoo KimArieh Warshel
Oct 10, 2013·Proceedings of the National Academy of Sciences of the United States of America·Shayantani Mukherjee, Arieh Warshel
Dec 31, 2015·The Journal of Physical Chemistry. B·Ilsoo Kim, Arieh Warshel
Nov 5, 2015·Proteins·Igor VorobyovArieh Warshel
Nov 25, 2014·Biophysical Journal·Alexander PeyserWolfgang Nonner
Aug 21, 2015·Biochimica Et Biophysica Acta·Ilsoo Kim, Arieh Warshel
Oct 2, 2012·Biochimica Et Biophysica Acta·Tamsyn A Hilder, Shin-Ho Chung
Jun 23, 2016·Chemical Reviews·Sebastian KmiecikAndrzej Kolinski
Sep 13, 2019·Proceedings of the National Academy of Sciences of the United States of America·Chen Bai, Arieh Warshel
Sep 13, 2019·The Journal of General Physiology·Harald BernsteinerAnna Stary-Weinzinger
Apr 29, 2016·PLoS Computational Biology·Tatiana MaximovaAmarda Shehu
Feb 3, 2018·Physical Chemistry Chemical Physics : PCCP·Matías A ViaM G Del Pópolo
Dec 22, 2019·Pflügers Archiv : European journal of physiology·Luigi CatacuzzenoFabio Franciolini
Jun 25, 2021·Advanced Science·Donghui WangXuanyong Liu
Mar 24, 2018·Journal of Chemical Theory and Computation·S Alexis PazCameron F Abrams

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