Table 9 Binding free energy calculation for WRKY DBD with DNA motif using MM/PBSA
Protein-DNA Complex | Van der Waals (kJ/mol) ΔGvdW | Electrostatic (kJ/mol) ΔGcoul | Polar contribution (kJ/mol) ΔGpolar | Non-polar contribution (kJ/mol) ΔGnonpolar | Free energy (kJ/mol) ΔG |
|---|---|---|---|---|---|
Wild-type | −123.56 | − 8221.15 | 8044.48 | −200.00 | −500.22 |
Variant I | −56.11 | − 7907.15 | 7689.27 | − 208.61 | − 482.610 |
Variant II | − 346.46 | − 7132.06 | 7206.29 | -180.80 | -453.04 |