Table 1.

MM–PBSA interaction free energies (ΔG) between NE(+) and β₂AR (in kcal/mol) along with their standard errors of mean (SEM) computed using block averages, enthalpic (ΔH) and entropic (–TΔS) components, as well as mean RMSD values (in Å) along with their standard deviations (SD) for β₂AR without loops (the average structure was taken as reference; analysis was performed for the last 2 μs of Anton trajectories)

System	Time	ΔH	−TΔS	ΔG ± SEM	RMSD (SD)
β2AR	0.5–2.5 μs	−21.61	6.88	−14.73 ± 0.92	1.65 (0.26)
β2AR–Gs – run1	3.0–5.0 μs	−27.54	11.92	−15.62 ± 2.00	1.79 (0.23)
β2AR–Gs – run2	3.0–5.0 μs	−25.09	6.10	−18.99 ± 0.44	1.56 (0.21)
β2AR–Gs – run3	5.5–7.5 μs	−23.70	7.91	−15.79 ± 0.45	1.52 (0.15)
β2AR–Gs – run4	3.0–5.0 μs	−22.42	10.81	−11.61 ± 1.11	1.67 (0.16)

See also SI Appendix, Fig. S14 for analysis of correlations between MM–PBSA interaction energies, β₂AR–NE(+) distances, and RMSD values.