Energy components | Values (kJ/mol) |
---|---|
van der Waals energy | −238.144 ± 15.134 |
Electrostatic energy | −17.868 ± 5.685 |
Polar solvation energy | 65.878 ± 10.659 |
SASA energy | −17.349 ± 1.177 |
Binding energy | −207.483 ± 15.414 |
Parameter | Control | Pipoxide chlorohydrin |
---|---|---|
Backbone RMSD | 0.38566 ± 0.04087 | 0.33465 ± 0.01483 |
Ligand RMSD | 0.6465 ± 0.10423 | |
Complex RMSD | 0.33977 ± 0.01469 | |
RMSF | 0.15901 ± 0.06542 | 0.122 ± 0.04224 |
Radius of gyration | 1.98671 ± 0.01127 | 1.98117 ± 0.01406 |
SASA | 142.80578 ± 3.86427 | 144.61529 ± 3.2153 |