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

Ernesto Vargas, Vladimir Yarov-Yarovoy, Fatemeh Khalili-Araghi, William A. Catterall, Michael L. Klein, Mounir Tarek, Erik Lindahl, Klaus Schulten, Eduardo Perozo, Francisco Bezanilla, Benoît Roux

Research output: Contribution to journalArticle

113 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)587-594
Number of pages8
JournalJournal of General Physiology
Volume140
Issue number6
DOIs
StatePublished - Dec 2012

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Molecular Dynamics Simulation
Ion Channels
X-Rays

ASJC Scopus subject areas

  • Physiology

Cite this

An emerging consensus on voltage-dependent gating from computational modeling and molecular dynamics simulations. / Vargas, Ernesto; Yarov-Yarovoy, Vladimir; Khalili-Araghi, Fatemeh; Catterall, William A.; Klein, Michael L.; Tarek, Mounir; Lindahl, Erik; Schulten, Klaus; Perozo, Eduardo; Bezanilla, Francisco; Roux, Benoît.

In: Journal of General Physiology, Vol. 140, No. 6, 12.2012, p. 587-594.

Research output: Contribution to journalArticle

Vargas, E, Yarov-Yarovoy, V, Khalili-Araghi, F, Catterall, WA, Klein, ML, Tarek, M, Lindahl, E, Schulten, K, Perozo, E, Bezanilla, F & Roux, B 2012, 'An emerging consensus on voltage-dependent gating from computational modeling and molecular dynamics simulations', Journal of General Physiology, vol. 140, no. 6, pp. 587-594. https://doi.org/10.1085/jgp.201210873
Vargas, Ernesto ; Yarov-Yarovoy, Vladimir ; Khalili-Araghi, Fatemeh ; Catterall, William A. ; Klein, Michael L. ; Tarek, Mounir ; Lindahl, Erik ; Schulten, Klaus ; Perozo, Eduardo ; Bezanilla, Francisco ; Roux, Benoît. / An emerging consensus on voltage-dependent gating from computational modeling and molecular dynamics simulations. In: Journal of General Physiology. 2012 ; Vol. 140, No. 6. pp. 587-594.
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