title: Conductance simulation of the purinergic P2X2, P2X4, and P2X7 ionic channels using a combined Brownian dynamics and molecular dynamics approach.
abstract: This paper investigates the application of an original combined approach of molecular and Brownian dynamic methods with quantum chemistry calculations for modeling the process of conductance of ion channels using purinergic P2X family receptors P2X2, P2X4, and P2X7 as a case study. A simplified model of the ionic channel in the lipid bilayer has been developed. A high level of conductance (30 pS) of P2X2 ionic channel together with the key role of Asp349 in forming the selectivity filter of P2X2 has been shown by using this approach. Calculated P2X2 permeability to monovalent cations Li(+), Na(+), and K(+) conforms to the free diffusion coefficient of these ions, which shows the low selectivity of P2X2 ionic channel.
authors.affiliation: BioSim Research Group , Moscow, Russia.
authors.forename: Dmitry A
authors.initials: DA
authors.lastname: Turchenkov
authors.forename: Vladimir S
authors.initials: VS
authors.lastname: Bystrov
mesh_terms: D000465:Algorithms; D002412:Cations / Q000737:chemistry; D004058:Diffusion; D004553:Electric Conductivity; D004583:Electrons; D008051:Lipid Bilayers / Q000737:chemistry*; D008094:Lithium / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D010539:Permeability; D011188:Potassium / Q000737:chemistry; D011789:Quantum Theory; D058476:Receptors, Purinergic P2X2 / Q000737:chemistry* / Q000235:genetics; D058848:Receptors, Purinergic P2X4 / Q000737:chemistry* / Q000235:genetics; D058486:Receptors, Purinergic P2X7 / Q000737:chemistry* / Q000235:genetics; D012964:Sodium / Q000737:chemistry
chemical_list: D002412:Cations; D008051:Lipid Bilayers; D058476:Receptors, Purinergic P2X2; D058848:Receptors, Purinergic P2X4; D058486:Receptors, Purinergic P2X7; D008094:Lithium; D012964:Sodium; D011188:Potassium