TABLE 2.
MM/PBSA energy breakdowns for the binding energy from simulations of the four different starting poses (A–D) of CoV2 PLpro-3k and CoV1 PLpro-3k.
| CoV1-3k | CoV2-3k A | CoV2-3k B | CoV2-3k C | CoV2-3k D | |
| MM/PBSA binding energies | |||||
| ΔEelec+PB | 11.9 | 11.8 | 11.6 | 11.0 | 14.7 |
| ΔEvdW+np | –28.9 | –26.2 | –28.1 | –28.7 | –27.0 |
| ΔEMM/PBSA | −17.0 ± 3.9 | −14.5 ± 4.3 | −16.5 ± 4.5 | −17.7 ± 3.6 | −12.3 ± 5.4 |
ΔEelec+PB is the electrostatic plus polar solvation energy contributions, and ΔEvdW+np is the van der Waals plus non-polar solvation energy contribution. ΔEMM/PBSA is the binding energy predicted by MM/PBSA. Energies are in kcal/mol; values are ± SD.