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Functional movements of the GABA type A receptor

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.
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https://hal-pasteur.archives-ouvertes.fr/pasteur-03341745
Contributor : Pak-Lee Chau <>
Submitted on : Sunday, September 12, 2021 - 2:45:53 PM
Last modification on : Tuesday, September 14, 2021 - 3:37:52 AM

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Csilla Várnai, B. Irwin, M. Payne, Gábor Csányi, P.-L. Chau. Functional movements of the GABA type A receptor. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, 22 (28), pp.16023 - 16031. ⟨10.1039/d0cp01128b⟩. ⟨pasteur-03341745⟩

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