Table 3.

Comparison of experimental binding energy (∆G_exp) and the estimated binding free energy, ∆G_bind(kJ/mol), at different time scales obtained from MM/PBSA analysis, along with Spearman’s rank correlation coefficient (ρ) and Pearson correlation coefficient (r).

Inhibitor	∆Gexp	0–4ns	4–8ns	8–12ns	12–16ns	16–20ns
JUM	NA a	−51.8	−73.5	−73.2	−76.7	−84.5
JUJ	NA a	−89.9	−90.1	−117.0	−114.7	−110.4
KHM	−38.5	−155.1	−140.8	−165.9	−160.8	−150.9
8ZM	−21.6	−94.1	−93.6	−96.0	−89.8	−95.3
KKP	−23.6	−132.2	−124.8	−107.5	−120.3	−106.6
KKM	−32.0	−115.4	−124.3	−121.7	−122.4	−120.2
ER9	NA a	−49.4	−52.9	−64.0	−58.7	−49.9
9BY	−20.8	−119.1	−114.4	−116.0	−120.5	−110.8
9BS	−24.1	−62.4	−67.2	−64.9	−57.6	−66.8
9BV	−23.5	−29.9	−35.5	−46.2	−41.0	−45.1
Pearson’s r		0.52	0.53	0.70	0.62	0.67
Spearman’s ρ		0.32	0.50	0.46	0.46	0.46

^a Not available. The experimental binding free energy, ∆G_exp, was obtained using the Equation ∆G_exp = −RTln(1/K_d). The values of the inhibitors JUM, JUJ, and ER9 are not available, as K_d values are not known.