Table 3.

Binding free energy ($\Delta G_{bind}$) values and their components for the crystal and repurposed systems by MM/GBSA. The errors were computed by using the single-trajectory protocol [48]. All values are reported in Kcal/mol.

System	$\Delta E_{vdW}$	$\Delta E_{elec}$	$\Delta G_{polar}$	$\Delta G_{non-polar}$	$\Delta G_{bind}$
GRM–PLpro	−39.7 (0.1)	0.7 (0.1)	13.9 (0.1)	−4.6 (0.1)	−29.7 (0.1)
OUB–PLpro	−38.2 (0.2)	−55.4 (0.3)	61.9 (0.2)	−5.7 (0.1)	−37.4 (0.2)
PLpro–SLM	−36.7 (0.1)	52.9 (0.2)	−41.4 (0.2)	−4.6 (0.1)	−29.8 (0.1)
Mpro–X77	−52.9 (0.1)	−22.8 (0.2)	39.1 (0.1)	−6.2 (0.1)	−42.8 (0.1)
Mpro–OUB	−41.9 (0.1)	−29.3 (0.2)	47.7 (0.1)	−5.2 (0.1)	−28.7 (0.1)
RdRp–RDV	−36.9 (0.1)	−219.8 (0.8)	250.2 (0.7)	−6.5 (0.1)	−13.0 (0.1)
RdRp–DIG	−50.6 (0.1)	−34.6 (0.3)	76.8 (0.3)	−6.3 (0.1)	−14.7 (0.1)
AAK1–LKB	−44.7 (0.1)	−31.3 (0.1)	40.3 (0.1)	−5.7 (0.1)	−41.4 (0.1)
AAK1–NIS	−41.0 (0.1)	−22.0 (0.1)	29.1 (0.1)	−5.3 (0.1)	−39.2 (0.1)