Table 1. Binding free energy between PFI-2 and SETD7 predicted by MM/GBSA method.

Contribution	(R)-PFI-2/SETD7	(S)-PFI-2/SETD7
ΔEele	−374.97 ± 3.67c	−356.80 ± 3.81
ΔEvdw	−53.44 ± 2.02	−46.85 ± 2.50
ΔGSA	−6.57 ± 0.48	−6.78 ± 0.47
ΔGGB	385.17 ± 2.22	365.67 ± 2.28
ΔGnonpolara	−60.01 ± 4.04	−53.63 ± 2.54
ΔGpolarb	10.20 ± 4.29	15.67 ± 4.44
ΔGtotal,GB	−49.81 ± 5.89	−37.96 ± 5.11
−TΔS	18.58 ± 2.18	22.12 ± 3.40
ΔGbind	−23.23 ± 6.28	−15.84 ± 6.14

^aΔG_nonpolar = ΔE_vdw + ΔG_SA.

^bΔG_polar = ΔE_ele + ΔG_GB.

^cstandard deviations calculated through 10 times of repeated sampling from last 50 ns trajectory.