Table 1. binding free energies calculated by QM/MM-GBSA method^a.

Component	pDI6W-MDMXc	pDI6W-MDM2	pDIQ-MDMX	pDIQ-MDM2
ΔEvdW	−60.15 ± 0.40	−62.65 ± 0.38	−60.62 ± 0.52	−63.27 ± 0.36
ΔEele	−141.91 ± 2.41	−242.39 ± 2.48	−145.64 ± 2.55	−287.07 ± 2.55
ΔGgb	190.73 ± 2.34	290.14 ± 2.35	195.45 ± 2.28	334.0 ± 2.58
ΔGsurf	−7.95 ± 0.04	−8.37 ± 0.04	−8.01 ± 0.06	−8.84 ± 0.04
ΔGqm	−17.30 ± 0.39	−18.27 ± 0.36	−18.09 ± 0.49	−18.53 ± 0.39
ΔHtot	−36.58 ± 0.49	−41.54 ± 0.39	−36.91 ± 0.58	−43.71 ± 0.48
−TΔS	27.64 ± 0.48	30.52 ± 0.34	27.73 ± 0.62	31.89 ± 0.71
ΔGbind	−8.94	−11.02	−9.18	−11.82
bΔGexp	−9.03	−10.50	−9.52	−11.11

^aAll energy values are given in kcal•mol⁻¹.

^bThe experimental values of ΔG^exp were obtained by using the equation ΔG ≈ −RTlnIC50 based on the experimental IC50 values.

^cErrors labeled by the signs  ±  represent the standard errors of mean.