Table 1. Binding Free Energies of the Studied Compounds (in kcal/mol) in MAO-B Using an MM-GBSA Approach.
| Site | ΔEvdw | ΔEelec | ΔGGB | ΔGSA | ΔGbinding |
|---|---|---|---|---|---|
| Flu1 | –36.1 | –5.9 | 15.1 | –4.2 | –31.2 |
| Flu2 | –58.5 | –14.3 | 31.6 | –7.7 | –48.9 |
| Flu3 | –64.6 | –10.3 | 35.6 | –8.9 | –48.2 |
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