Table 1. Summary of ΔG^M ↔ D and ΔΔG^M ↔ D|_Drug Predicted with the CG-REUS Simulations and the Fluorescence Quench Experiments (Unit: kcal/mol)^a.

	simulations			simulations		experiments
DC18:1PC	ΔGM ↔ D	ΔΔGM ↔ D|Drug	DC22:1PC	ΔGM ↔ D	ΔΔGM ↔ D|Drug	ΔΔGM ↔ D|Drug
bilayer only	–12.1	0	bilayer only	–4.8	0	0*	0**
capsaicin	–11.8	0.3	capsaicin	–6.2	–1.4	–0.6*	–0.5**
resveratrol	–11.8	0.3	resveratrol	–5.8	–1.0	–1.8*	–1.7**
octanol	–12.1	0.0	octanol	–5.8	–1.0	–0.3*	–0.4**
C12E6	–12.0	0.1	C12E6	–6.0	–1.2	–1.5*	–1.4**
FC12	–12.3	–0.2	FC12	–6.7	–1.9	–0.5*	–0.5**
Triton X-100	–11.7	0.4	Triton X-100	–7.5	–2.7	–1.6*	–1.5**
cyclohexane	–11.6	0.5	cyclohexane	–4.7	0.1	0.0*	0.0**
cholesterol	–11.7	0.4	cholesterol	–4.0	0.8	NA	+2.5**

^a*, Experiments with gD. ^**, Experiments with gA