Control of cation permeation through the nicotinic receptor channel

Hai Long Wang, Xiaolin Cheng, Palmer Taylor, J. Andrew McCammon, Steven M Sine

Research output: Contribution to journalArticle

46 Citations (Scopus)

Abstract

We used molecular dynamics (MD) simulations to explore the transport of single cations through the channel of the muscle nicotinic acetylcholine receptor (nAChR). Four MD simulations of 16 ns were performed at physiological and hyperpolarized membrane potentials, with and without restraints of the structure, but all without bound agonist. With the structure unrestrained and a potential of -100 mV, one cation traversed the channel during a transient period of channel hydration; at -200 mV, the channel was continuously hydrated and two cations traversed the channel. With the structure restrained, however, cations did not traverse the channel at either membrane potential, even though the channel was continuously hydrated. The overall results show that cation selective transport through the nAChR channel is governed by electrostatic interactions to achieve charge selectivity, but ion translocation relies on channel hydration, facilitated by a trans-membrane field, coupled with dynamic fluctuations of the channel structure.

Original languageEnglish (US)
JournalPLoS Computational Biology
Volume4
Issue number2
DOIs
StatePublished - Feb 2008

Fingerprint

Nicotinic Receptors
Permeation
Receptor
Cations
cations
cation
Positive ions
Acetylcholine
receptors
Membrane Potential
Hydration
cholinergic receptors
molecular dynamics
Molecular Dynamics Simulation
Membranes
membrane potential
Membrane Potentials
Molecular dynamics
Translocation
Selectivity

ASJC Scopus subject areas

  • Ecology, Evolution, Behavior and Systematics
  • Genetics
  • Molecular Biology
  • Computational Theory and Mathematics
  • Ecology
  • Modeling and Simulation
  • Cellular and Molecular Neuroscience

Cite this

Control of cation permeation through the nicotinic receptor channel. / Wang, Hai Long; Cheng, Xiaolin; Taylor, Palmer; McCammon, J. Andrew; Sine, Steven M.

In: PLoS Computational Biology, Vol. 4, No. 2, 02.2008.

Research output: Contribution to journalArticle

Wang, Hai Long ; Cheng, Xiaolin ; Taylor, Palmer ; McCammon, J. Andrew ; Sine, Steven M. / Control of cation permeation through the nicotinic receptor channel. In: PLoS Computational Biology. 2008 ; Vol. 4, No. 2.
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