Table 2.
Binding-free energies (kcal/mol) of HST with HGA and DMC calculated by MM/GBSA
| Compound | ΔEELE | ΔEVDW | ΔEGBSUR | ΔEGB | ΔG |
|---|---|---|---|---|---|
| HGA | -19.50 | -13.64 | -2.19 | 19.94 | -15.39 |
| DMC | -38.22 | -19.35 | -3.85 | -43.02 | -18.40 |
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