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Calculated binding free energies of tested compounds 16 and 17 [kJ/mol].
| Complex | (kJ/mol) | van der Waal energy | Electrostatic energy | Polar solvation energy | SASA energy |
|---|---|---|---|---|---|
| Mpro-16 | − 39.776 (± 41.068) | − 58.763 (± 51.562) | − 12.993 (± 21.540) | 39.232 (± 68.765) | − 7.252 (± 6.553) |
| AAK1-17 | − 171.265 (± 53.984) | − 203.855 (± 25.396) | − 150.308 (± 69.756) | 209.561 (± 29.494) | − 26.663 (± 0.712) |
