Table 3.

Free energy values of each of thermodynamic terms in umbrella sampling method (method 2).

Guest	ΔGrest–on	ΔGus	ΔGrest–off	ΔGbind	ΔGexpt
G0	2.41 ± 0.19	18.56 ± 0.90	−0.31 ± 0.14	−20.67 ± 0.93	−6.69 ± 0.05
G1	2.42 ± 0.06	5.97 ± 0.64	−0.41 ± 0.18	−7.98 ± 0.85	−7.65 ± 0.04
G2	1.99 ± 0.04	13.53 ± 1.04	−0.84 ± 0.02	−14.68 ± 1.05	−7.66 ± 0.05
G3	4.01 ± 0.21	7.74 ± 0.15	−0.52 ± 0.02	−11.23 ± 0.19	−6.45 ± 0.06
G4	2.08 ± 0.05	9.86 ± 0.82	−0.39 ± 0.06	−11.55 ± 0.87	−7.80 ± 0.04
G5	1.69 ± 0.01	13.54 ± 0.95	−1.34 ± 0.12	−13.89 ± 0.83	−8.18 ± 0.05
G6	1.87 ± 0.02	10.87 ± 0.56	−1.25 ± 0.17	−11.49 ± 0.74	−8.34 ± 0.05
G7	1.80 ± 0.03	12.22 ± 1.07	−1.26 ± 0.06	−12.77 ± 1.00	−10.00 ± 0.10
G8	1.60 ± 0.01	19.36 ± 0.93	−0.82 ± 0.14	−20.14 ± 0.78	−13.50 ± 0.04
G9	1.65 ± 0.01	12.66 ± 1.04	−1.14 ± 0.04	−13.18 ± 1.02	−8.68 ± 0.08
G10	2.63 ± 0.03	9.74 ± 0.10	−1.10 ± 0.11	−11.26 ± 0.10	−8.22 ± 0.07
G11	4.07 ± 0.04	8.46 ± 0.45	−0.49 ± 0.27	−12.04 ± 0.39	−7.77 ± 0.05

ΔG_bind and ΔG_expt are the computed and experimental binding free energies, respectively. ΔG_{rest –on} and ΔG_rest–off are respectively free energy changes due to applying and releasing the harmonic restraint. ΔG_us denotes the free energy cost to pull the guest molecule from the binding pocket to outside the host molecule. Means and standard errors are obtained from three independent simulations using different randomly assigned initial velocities.