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Functional movements of the GABA type A receptor.

Published version
Peer-reviewed

Type

Article

Change log

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.

Description

Keywords

Binding Sites, Humans, Molecular Dynamics Simulation, Monte Carlo Method, Protein Conformation, Receptors, GABA-A

Journal Title

Phys Chem Chem Phys

Conference Name

Journal ISSN

1463-9076
1463-9084

Volume Title

22

Publisher

Royal Society of Chemistry (RSC)
Sponsorship
Engineering and Physical Sciences Research Council (EP/L015552/1)
Engineering and Physical Sciences Research Council (EP/P020259/1)
Engineering and Physical Sciences Research Council (EP/P034616/1)