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Average binding free energies calculated from the molecular dynamic (MD) simulation in triplicate.
| Complex | Van der Waals (kJ/mol) | Electrostatic (kJ/mol) | Polar energy (kJ/mol) | Non-polar energy (kJ/mol) | Binding energy (kJ/mol) |
|---|---|---|---|---|---|
| BEA-3CLpro (pocket A) | −332.48 ± 12.3 | −12.51 ± 1.1 | 44.22 ± 3.1 | −12.71 ± 0.8 | −313.48 ± 10.3 |
| BEA-3CLpro (pocket B) | −378.52 ± 15.7 | −11.26 ± 1 | 41.87 ± 2.8 | −11.8 ± 0.8 | −355.71 ± 11.1 |
| BEA-S protein | −311.66 ± 10.4 | −9.31 ± 0.8 | 38.85 ± 2.4 | −10.53 ± 0.7 | −289.66 ± 9.9 |
