MM-PBSA binding energy calculations for epibatidine and KAB-18 bound to hα4β2 and hα3β4 nAChR ECD models.

aBinding at agonist binding site 2 in the absence of antagonist.bExperimental binding affinities calculated from data reported in [47], [48].cDistance between the positively charged N atom in the bound epibatidine molecule and the backbone O atom of Trp148, quantifying epibatidine binding stability.dCα-Cα distance between α191 and β58 at the binding interface, quantifying C loop closure.eBoth compounds bound at agonist binding site 2.Data averaged over 1.5 ns MD simulations with standard deviations in parentheses.