Functional movements of the GABA type A receptor.
Published version
Peer-reviewed
Repository URI
Repository DOI
Change log
Authors
Várnai, Csilla https://orcid.org/0000-0003-0048-9507
Irwin, BWJ https://orcid.org/0000-0001-5102-7439
Payne, MC https://orcid.org/0000-0002-5250-8549
Csányi, Gábor https://orcid.org/0000-0002-8180-2034
Chau, P-L https://orcid.org/0000-0003-3614-1561
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
1463-9084
Volume Title
22
Publisher
Royal Society of Chemistry (RSC)
Publisher DOI
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)
Engineering and Physical Sciences Research Council (EP/P020259/1)
Engineering and Physical Sciences Research Council (EP/P034616/1)