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Calculated binding free energies of 1GKC-6d complex [kJ/mol] during 100 ns MD simulation.
| Complex | ΔG | Van der Waal energy |
Electrostatic energy | Polar solvation energy | SASA energy |
|---|---|---|---|---|---|
| 1GKC-6d | −50.567 ± 31.494 | −163.354 ± 11.300 | −109.747 ± 24.550 | 240.782 ± 51.131 | −18.248 ± 1.149 |
