Gating energetics of a voltage-dependent K(+) channel pore domain
JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift)
ID
3775475
Author(s)
Starek, Greg; Freites, J. Alfredo; Bernèche, Simon; Tobias, Douglas J.
Author(s) at UniBasel
Bernèche, Simon Starek, Gregory
Year
2017
Title
Gating energetics of a voltage-dependent K(+) channel pore domain
Journal
Journal of Computational Chemistry
Volume
38
Number
16
Pages / Article-Number
1472-1478
Keywords
ion channels, voltage gating, potassium channel, targeted molecular dynamics, umbrella sampling
Abstract
We used targeted molecular dynamics, informed by experimentally determined inter-atomic distances defining the pore region of open and closed states of the KvAP voltage-gated potassium channel, to generate a gating pathway of the pore domain in the absence of the voltage-sensing domains. We then performed umbrella sampling simulations along this pathway to calculate a potential of mean force that describes the free energy landscape connecting the closed and open conformations of the pore domain. The resulting energetic landscape displays three minima, corresponding to stable open, closed, and intermediate conformations with roughly similar stabilities. We found that the extent of hydration of the interior of the pore domain could influence the free energy landscape for pore opening/closing. © 2017 Wiley Periodicals, Inc.
Publisher
Wiley
ISSN/ISBN
0192-8651 ; 1096-987X
edoc-URL
http://edoc.unibas.ch/54796/
Full Text on edoc
No
Digital Object Identifier DOI
10.1002/jcc.24742
PubMed ID
http://www.ncbi.nlm.nih.gov/pubmed/28211063
ISI-Number
000400187400016
Document type (ISI)
Journal Article
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