Table 1. Summary of atomic-resolution simulations of CYP2C9 models.

Model	Properties2	Time (ns)	Ensemble (γ dyn/cm)	Area per lipid (Å2)
1R9O1	SOL2, aF'G' helices2 b, APO2 c	28.28	NPT	-
1R9O1+FLO1	SOL, F'G' helices, PROD2 c	27.84	NPT	-
1R9O2	SOL, FG loop2 b, APO	27.78	NPT	-
1R9O2+FLO	SOL, FG loop, PROD	27.4	NPT	-
1R9O2+FLU1	SOL, FG loop, SUBS2 c	25.98	NPT	-
1R9OH1+POPC	MEM2 a, F'G' helices, APO	11.25	NPγT (γ = 50)	64.13±0.43
		18.75	NPγT (γ = 60)	67.08±0.96
1R9OH1+FLO+POPC	MEM, F'G' helices, PROD	11.25	NPγT (γ = 50)	64.43±0.58
		18.75	NPγT (γ = 60)	69.23±1.16
1R9OH2+POPC	MEM, FG loop, APO	11.25	NPγT (γ = 50)	62.02±1.03
		18.75	NPγT (γ = 60)	64.09±0.73
1R9OH2+FLO+POPC	MEM, FG loop, PROD	11.25	NPγT (γ = 50)	62.76±0.59
		18.75	NPγT (γ = 60)	65.67±0.66

1. FLO = 4′-hydroxy-flurbiprofen, FLU  =  Flurbiprofen.

2. The following properties differ among the simulated CYP2C9 models.

 a. Solubility (water soluble ‘SOL’ and membrane-bound ‘MEM’ forms).

 b. Structure of the FG loop (with F' and G' helices or extended loop).

 c. Ligand-bound state (apo ‘APO’, product-bound ‘PROD’ and substrate-bound ‘SUBS’ forms).