title: 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.
authors.affiliation: Department of Biochemistry and Molecular Biology, University of Chicago, Chicago, IL 60637, USA.
authors.forename: Ernesto
authors.initials: E
authors.lastname: Vargas
authors.forename: Vladimir
authors.initials: V
authors.lastname: Yarov-Yarovoy
authors.forename: Fatemeh
authors.initials: F
authors.lastname: Khalili-Araghi
authors.forename: William A
authors.initials: WA
authors.lastname: Catterall
authors.forename: Michael L
authors.initials: ML
authors.lastname: Klein
authors.forename: Mounir
authors.initials: M
authors.lastname: Tarek
authors.forename: Erik
authors.initials: E
authors.lastname: Lindahl
authors.forename: Klaus
authors.initials: K
authors.lastname: Schulten
authors.forename: Eduardo
authors.initials: E
authors.lastname: Perozo
authors.forename: Francisco
authors.initials: F
authors.lastname: Bezanilla
authors.forename: Benoît
authors.initials: B
authors.lastname: Roux
mesh_terms: D003198:Computer Simulation; D015640:Ion Channel Gating / Q000502:physiology*; D007473:Ion Channels / Q000737:chemistry / Q000378:metabolism*; D051663:Kv1.2 Potassium Channel / Q000737:chemistry / Q000378:metabolism; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D024642:Potassium Channels, Voltage-Gated / Q000737:chemistry / Q000378:metabolism; D011487:Protein Conformation; D061566:Voltage-Gated Sodium Channels / Q000737:chemistry / Q000378:metabolism
chemical_list: D007473:Ion Channels; D051663:Kv1.2 Potassium Channel; D024642:Potassium Channels, Voltage-Gated; D061566:Voltage-Gated Sodium Channels