Table 4 Results of MM-PBSA calculations.
Complex with vaccine | van der Waal energy (kJ mol−1) | Electrostatic energy (kJ mol−1) | Polar solvation energy (kJ mol−1) | Solvent accessible surface area energy (kJ mol−1) | Binding energy (ΔGbinding) (kJ mol−1) |
---|---|---|---|---|---|
TLR3-V1 | − 359.415 (16.586) | − 2105.109 (80.707) | 1346.007 (64.923) | − 54.622 (2.659) | − 1175.405 (40.281) |
TLR3-V2 | − 414.088 (4.707) | − 2310.507 (12.856) | 1256.994 (19.352) | − 59.154 (0.566) | − 1524.915 (16.130) |
TLR5-V1 | − 636.303 (16.658) | − 2982.461 (23.163) | 1728.381 (41.431) | − 87.564 (2.053) | − 1975.729 (15.395) |
TLR5-V2 | − 574.375 (6.279) | − 6631.372 (37.729) | 2793.773 (44.692) | − 93.826 (0.788) | − 4499.848 (28.268) |