Table 5.

Comparison of binding free energies of T4 lysozyme ligands and FKBP ligands with experiments^{36, 37} and previous calculations.

Ligand	ΔGb (kcal/mol)
	This work§	Deng et. al.12	Wang et. al.14	Experiments36, 37
benzene	−6.0 ± 0.3	−6.0 ± 0.2	-	−5.2± 0.2
indole	−2.5 ± 0.2	−4.2 ± 0.2	-	−4.9± 0.1
n-butylbenzene	−10.5 ± 0.5	−8.7 ± 0.4	-	−6.7± 0.0
SB3	−13.1 ± 0.8	-	−10.3 ± 0.4	−10.9± 0.1
SBX	−10.4 ± 1.0	-	−11.7 ± 1.0	−11.1± 0.2
FK5	−11.5 ± 1.0	-	−10.1 ± 1.2	−12.7± 0.2

^§The free energies for this work are calculated by taking averages from the values in Table 4, and the errors are standard errors from the 3 independent calculations (C1, C2, and C3).