Functional movements of the GABA type A receptor

Csilla Várnai (1) , B. W. J. Irwin (2) , M. C. Payne (2) , Gábor Csányi (2) , P.-L. Chau (3)

1 University of Birmingham [Birmingham]
2 CAM - University of Cambridge [UK]
3 Bioinformatique structurale - Structural Bioinformatics

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.

Domains: Physics [physics]

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