Computer simulations of voltage-gated potassium channel KvAP

The recent crystal structures of the voltage‐gated potassium channel KvAP and its isolated voltage‐sensing “paddle” (composed of segments S1 to S4) (Jiang et al., Nature 2003, 423, 33–41) challenged existing models of voltage gating and encouraged a large number of experimental and theoretical studi...

Full description

Saved in:
Bibliographic Details
Published in:International journal of quantum chemistry 2004-12, Vol.100 (6), p.1071-1078
Main Authors: Tieleman, D. Peter, Robertson, Kindal M., Maccallum, Justin L., Monticelli, Luca
Format: Article
Language:English
Subjects:
molecular modeling
nonequilibrium molecular dynamics
polyarginine
potassium channel
Shaker
voltage gating
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The recent crystal structures of the voltage‐gated potassium channel KvAP and its isolated voltage‐sensing “paddle” (composed of segments S1 to S4) (Jiang et al., Nature 2003, 423, 33–41) challenged existing models of voltage gating and encouraged a large number of experimental and theoretical studies to answer a number of questions about the structure of the physiologically relevant states of voltage‐gated potassium channels and their gating mechanism. We describe equilibrium simulations of the KvAP crystal structure. The crystal structure of the full channel undergoes a large conformational change, localized to the S1–S4 domains, as the S1–S4 domains move into the membrane. We also present a model of the closed state, in agreement with the position of the paddle in the paddle model of voltage gating. Finally, we estimate the energetic cost of transferring a single arginine sidechain from water into an octane slab with the approximate hydrophobic thickness of a membrane. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.20319