Conductance Simulation of the Purinergic P2X2, P2X4, and P2X7 Ionic Channels Using a Combined Brownian Dynamics and Molecular Dynamics Approach | Zendy

Dmitry A. Turchenkov | Zendy; V. S. Bystrov | Zendy

Open Access

Conductance Simulation of the Purinergic P2X₂, P2X₄, and P2X₇ Ionic Channels Using a Combined Brownian Dynamics and Molecular Dynamics Approach

Author(s) -

Dmitry A. Turchenkov,

V. S. Bystrov

Publication year - 2014

Publication title -

the journal of physical chemistry b

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.864

H-Index - 392

eISSN - 1520-6106

pISSN - 1520-5207

DOI - 10.1021/jp501177d

Subject(s) - brownian dynamics , purinergic receptor , ionic bonding , molecular dynamics , dynamics (music) , ion channel , statistical physics , chemistry , ion , biophysics , brownian motion , physics , computational chemistry , biology , receptor , organic chemistry , quantum mechanics , extracellular , acoustics , biochemistry

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.

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research