Table 4. Relative Binding Free Energies for Pairs of Compounds Computed with the BAR Method for M2TM Embedded in a DMPC Bilayer or Derived from Experimental Binding Affinity Data in Table 3.

	M2TMUdorn/72
transformation	ΔΔGFEPa,b	ΔΔGexpa,c
3 → 2-R	0.62 ± 0.14	0.33 ± 0.50
3 → 2-S	0.68 ± 0.15	0.42 ± 0.48

^aIn kcal mol^–1.

^bPropagation error calculated according to the bootstrap method.³¹

^cDifference in binding free energy calculated from experimentally determined K_d values by ΔΔG = −RT ln (K_d^A/K_d^B) with T = 300 K and error calculated from individual experimental errors by .