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An emerging consensus on voltage-dependent gating from computational modeling and molecular dynamics simulations.


ABSTRACT: Developing an understanding of the mechanism of voltage-gated ion channels in molecular terms requires knowledge of the structure of the active and resting conformations. Although the active-state conformation is known from x-ray structures, an atomic resolution structure of a voltage-dependent ion channel in the resting state is not currently available. This has motivated various efforts at using computational modeling methods and molecular dynamics (MD) simulations to provide the missing information. A comparison of recent computational results reveals an emerging consensus on voltage-dependent gating from computational modeling and MD simulations. This progress is highlighted in the broad context of preexisting work about voltage-gated channels.

SUBMITTER: Vargas E 

PROVIDER: S-EPMC3514734 | biostudies-literature | 2012 Dec

REPOSITORIES: biostudies-literature

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An emerging consensus on voltage-dependent gating from computational modeling and molecular dynamics simulations.

Vargas Ernesto E   Yarov-Yarovoy Vladimir V   Khalili-Araghi Fatemeh F   Catterall William A WA   Klein Michael L ML   Tarek Mounir M   Lindahl Erik E   Schulten Klaus K   Perozo Eduardo E   Bezanilla Francisco F   Roux Benoît B  

The Journal of general physiology 20121201 6


Developing an understanding of the mechanism of voltage-gated ion channels in molecular terms requires knowledge of the structure of the active and resting conformations. Although the active-state conformation is known from x-ray structures, an atomic resolution structure of a voltage-dependent ion channel in the resting state is not currently available. This has motivated various efforts at using computational modeling methods and molecular dynamics (MD) simulations to provide the missing infor  ...[more]

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