Table 3. Results of MM-PBSA interaction free binding energies calculation of TLR2-44263865 and NLRP3-89377 complexes between 30 and 50 ns.
|
Parameters |
TLR2-44263865 complex (kJ/mol) |
NLRP3-89377 complex (kJ/mol) |
|
Van der Waals energy |
- 321.890±19.710 |
-252.897±11.350 |
|
Electrostatic energy |
-10.000±5.730 |
-1.183±4.353 |
|
Polar solvation energy |
91.851±13.704 |
49.814±8.331 |
|
SASA energy |
-28.031±1.960 |
-19.710±1.045 |
|
Binding energy |
-268.070±19.798 |
-223.975±9.098 |