An energy-efficient gating mechanism in the acetylcholine receptor channel suggested by molecular and Brownian dynamics.

ABSTRACT: Acetylcholine receptors mediate electrical signaling between nerve and muscle by opening and closing a transmembrane ion conductive pore. Molecular and Brownian dynamics simulations are used to shed light on the location and mechanism of the channel gate. Four separate 5 ns molecular dynamics simulations are carried out on the imaged structure of the channel, a hypothetical open structure with a slightly wider pore and a mutant structure in which a central ring of hydrophobic residues is replaced by polar groups. Water is found to partially evacuate the pore during molecular simulations of the imaged structure, whereas ions face a large energy barrier and do not conduct through the channel in Brownian dynamics simulations. The pore appears to be in a closed configuration despite containing

SUBMITTER: Corry B 

PROVIDER: S-EPMC1367105 | biostudies-literature | 2006 Feb

REPOSITORIES: biostudies-literature