Table 2 ClpC1 NTD - F5 interaction energies terms computed under MM-PB(SA) and MM-GB(SA) approaches. Energy values are given in kcal/mol.
From: Identification of new ClpC1-NTD binders for Mycobacterium tuberculosis drug development
| Â | 1st | 2nd |
|---|---|---|
MM-PB(SA) | ||
 VDWAALS | − 48.6 | − 49.6 |
 EEL | − 0.2 | − 12.2 |
 EPB | 18.7 | 27.9 |
 ENPOLAR | − 37.1 | − 38.1 |
 EDISPER | 60.1 | 60.9 |
 ΔG gas | − 48.8 | − 61.8 |
 ΔG solv | 41.6 | 50.7 |
 ΔG total | − 7.2 | − 11.1 |
MM-GB(SA) | ||
 VDWAALS | − 48.6 | − 49.6 |
 EEL | − 0.2 | − 12.2 |
 EGB | 20.1 | 30.3 |
 ESURF | − 6.3 | − 6.4 |
 ΔG gas | − 48.8 | − 61.8 |
 ΔG solv | 13.8 | 23.8 |
 ΔG total | − 35.0 | − 38.0 |
