Abstract
GABA(A), a pentameric ligand gated ion channel is critical for regulating neuronal excitability. These inhibitory receptors, gated by ɣ-amino butyric acid (GABA), can be potentiated and also directly activated by intravenous and inhalational anesthetics. Although this receptor is a widely-studied target for general anesthetics, the mechanism of receptor modulation remains unclear. These receptors are predominantly found in 2α:2β:1γ stoichiometry, with four unique inter-subunit interfaces. Here we use thermodynamically rigorous free energy perturbation (AFEP) techniques and Molecular Dynamics simulations to rank the different intersubunit sites by affinity.
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