TABLE IV.

Mean potential energies ⟨U⟩ and their SEMs (σ) (kcal/mol). Simulation duration t given in μs. SEM values are estimated based on statistical inefficiency.

		Complex			Free ligand
Ligand	Run	t	⟨UPL⟩	SEM σ	t	⟨UL⟩	SEM σ
fV	A	166	−64 126.7	0.87	20	−61 938.3	0.06
	B	169	−64 131.4	3.03	20	−61 938.5	0.06
cV	A	128	−64 155.7	0.78	20	−61 971.9	0.06
	B	141	−64 158.4	1.49	20	−61 971.8	0.06
fQ	A	127	−64 178.7	0.54	20	−61 986.0	0.06
	B	127	−64 176.7	0.43	20	−61 985.6	0.06
cQ	A	133	−64 207.4	1.08	20	−62 019.2	0.06
	B	133	−64 212.1	1.62	20	−62 019.2	0.06