TABLE 1.

Free energy profiles of membrane partitioning/crossing and time-average bilayer locations of the studied β2-AR agonists

Ligand Name	Energy-Minimum Position of COM (Bilayer Depth) from the Center	Bilayer Region within Reach of Thermal Motion at 310 K from the Center		ΔGpartitioning	ΔGcrossing
	Å			kcal/mol	kcal/mol
Salmeterol	15	13	17	−3.15 $\pm$ 0.02	10.39 $\pm$ 0.07
Formoterol	14	12	16	−2.53 $\pm$ 0.02	11.09 $\pm$ 0.07
Salbutamol	18	16	20	−0.98 $\pm$ 0.03	13.21 $\pm$ 0.11

S.E. was calculated using Monte Carlo bootstrap error analysis in weighted histogram analysis method (Kumar et al., 1992).