CUED Publications database

Functional movements of the GABA type A receptor.

Várnai, C and Irwin, BWJ and Payne, MC and Csányi, G and Chau, P-L (2020) Functional movements of the GABA type A receptor. Phys Chem Chem Phys.

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Abstract

We have performed a parallel tempering crankshaft motion Monte Carlo simulation on a model of the GABA type A receptor with the aim of exploring a wide variety of local conformational space. We develop a novel method to analyse the protein movements in terms of a correlation tensor and use this to explore the gating process, that is, how agonist binding could cause ion channel opening. We find that simulated binding impulses to varying clusters of GABA binding site residues produce channel opening, and that equivalent impulses to single GABA sites produce partial opening.

Item Type: Article
Subjects: UNSPECIFIED
Divisions: Div C > Applied Mechanics
Depositing User: Cron Job
Date Deposited: 23 Jul 2020 08:09
Last Modified: 02 Mar 2021 07:11
DOI: 10.1039/d0cp01128b