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Relative energy of complex between N1 and N3, MPRO, and inhibitors (N1 and N3) by ONIOM (PM3MM:UFF) (kcal/mol)
| Structure | N1 energy (kcal/mol) | N3 energy (kcal/mol) |
|---|---|---|
| Complex | −3248.628 | −3491.021 |
| Mpro | −2889.470 | −2573.404 |
| N1 | −18.161 | – |
| N3 | – | 1.375 |
| Binding energya | −340.997 | −918.992 |
Binding energy = Ecomplex − EMpro − E(N1 or N3).
