Table 1 Binding energy contributions of different interactions calculated using MM-PBSA
Types of energy (kJ/mol) | Ld DHFR-TS | Hu DHFR (kJ/mol) | Hu TS |
|---|---|---|---|
Van der Waal energy | − 240.828 ± 14.111 | − 152.257 ± 20.412 | − 130.454 ± 11.349 |
Electrostatic energy | − 29.298 ± 9.846 | − 24.299 ± 13.315 | − 49.324 ± 14.361 |
Polar solvation energy | 161.597 ± 20.010 | 95.665 ± 23.352 | 122.969 ± 30.393 |
Non-polar solvation energy | − 23.375 ± 1.019 | − 16.934 ± 2.120 | − 15.405 ± 2.536 |
Binding energy | − 131.904 ± 15.686 | − 97.826 ± 24.200 | − 72.214 ± 18.570 |