Table 1. Energy analysis for inhibitor-PR1/PR2 binding as obtained by MM-PBSA method.

aEnergy(kcal·mol−1)	DRV-PR1	DRV-PR2	APV-PR1	APV-PR2
ΔEele	−45.1 ± 0.3	−38.8 ± 0.2	−39.5 ± 0.3	−40.1 ± 0.2
ΔEvdw	−65.9 ± 0.1	−63.8 ± 0.1	−63.3 ± 0.1	−57.6 ± 0.1
ΔGpol	74.3 ± 0.4	68.2 ± 0.5	68.6 ± 0.5	66.8 ± 0.4
ΔGnopol	−6.9 ± 0.01	−7.0 ± 0.01	−6.9 ± 0.01	−6.8 ± 0.01
bΔGele+pol	29.2 ± 0.3	29.4 ± 0.3	27.1 ± 0.3	26.7 ± 0.2
−TΔS	27.8 ± 0.3	26.8 ± 0.3	26.9 ± 0.2	25.2 ± 0.3
cΔGbind	−15.8	−14.6	−14.2	−12.5
dΔGexp	−15.1	−13.4	−13.2	−11.6

^aErrors in parentheses represent standard errors of mean:

^bΔG_ele+pol = ΔE_ele + ΔG_pol.

^cΔG_bind = ΔE_ele + ΔE_vdw + ΔG_pol + ΔG_nopol − TΔS.

^dThe experimental values were derived from the experimental k_i values in Reference using the equation ΔG^exp = −RTlnk_i.