Table 1.

Calculated binding free energies (kcal/mol, with standard deviations) for CYP2A6 with inhibitors in comparison with the experimentally-derived binding free energies.

	ΔEQM/MM	ΔGsolv	ΔEbind	−TΔS	$\mathrm{\Delta }{G}_{\mathrm{bind}}^{\mathrm{calc}}$	$\mathrm{\Delta }{G}_{\mathrm{bind}}^{\mathrm{expt}}$ a
Nic2a	-54.89	23.06	-31.83	23.18	-8.7±0.4	-8.5
Nic2b	-53.89	25.50	-28.39	22.11	-6.3±0.5	-7.2
Nic2c	-50.02	23.98	-26.04	20.43	-5.6±0.5	-5.5
Methoxsalen	-54.52	27.22	-27.30	19.44	-7.9±0.4	-7.8

^aThe experimental binding free energies were calculated from the corresponding experimental K_i values (ref.25) via $\mathrm{\Delta }{G}_{\mathrm{bind}}^{\mathrm{expt}}=\mathit{RT}\ln K_{\mathrm{d}}=\mathit{RT}\ln K_{\mathrm{i}}$.