title: [Molecular dynamics simulations of migration of ions and molecules through the acetylcholine receptor channel].
abstract: A dynamic model of the channel of an acetylcholine receptor in a closed state has been proposed. The channel is formed by five a-helices of subunit M2 and stabilized by the cyclic hydrocarbon (CH2)105. The migration of charged and unchanged van der Waals particles with a diameter of 7.72 A equivalent to the diameter of a hydrated sodium ion has been studied. The migration occurred by the action of external force applied to the complex along the channel axis. In the closed state, the inhibition of ions is due to two components: electrostatic interaction and steric constraints. The van der Waals channel gate is formed by residues 13'-A-Val255, B-Val261, C-Val269, D-Val255, and E-Ile264, and the negatively changed residues occurring in the upper part of the channel have a great effect on ion selectivity.
authors.forename: K V
authors.initials: KV
authors.lastname: Shaĭtan
authors.forename: A
authors.initials: A
authors.lastname: Li
authors.forename: K B
authors.initials: KB
authors.lastname: Tershkina
authors.forename: M P
authors.initials: MP
authors.lastname: Kirpichnikov
mesh_terms: D000595:Amino Acid Sequence; D000818:Animals; D017136:Ion Transport; D007477:Ions / Q000737:chemistry; D007700:Kinetics; D008969:Molecular Sequence Data; D017433:Protein Structure, Secondary; D011950:Receptors, Cholinergic / Q000737:chemistry* / Q000502:physiology*; D055672:Static Electricity
chemical_list: D007477:Ions; D011950:Receptors, Cholinergic