Competitive dewetting underlies site-specific binding of general anesthetics to GABA(A) receptors
S. Murlidaran, J. Henin, G. Brannigan
This study calculates the affinity of general anesthetics for GABA(A) receptor intersubunit cavities using molecular dynamics and free energy perturbation, finding that water displacement predicts binding affinity.
bioRxiv · Jul 8, 2019 · PreprintBiophysics