Table 4.
MM-PBSA calculations for TLR and vaccine constructs.
| Energy component (Kcal/mol) | Vaccine construct-V1 | Vaccine construct-V2 | ||||
|---|---|---|---|---|---|---|
| TLR2 | TLR3 | TLR9 | TLR2 | TLR3 | TLR9 | |
| ΔVDWAALS | −108.06 | −182.38 | −192.65 | −88.35 | −137.78 | −217.55 |
| ΔEEL | −1546.35 | −2207.81 | 162.60 | −1791.22 | −1161.31 | 637.84 |
| ΔEPB | 1565.86 | 2274.98 | −58.55 | 1826.64 | 1227.71 | −535.51 |
| ΔENPOLAR | −17.48 | −25.95 | −25.59 | −12.80 | −18.18 | −27.08 |
| ΔGGAS | −1654.40 | −2390.19 | −30.05 | −1879.57 | −1299.09 | 420.28 |
| ΔGSOLV | 1548.39 | 2249.02 | −84.14 | 1813.84 | 1209.53 | −562.59 |
| ΔTOTAL | −106.02 | −141.17 | −114.19 | −65.73 | −89.56 | −142.30 |
ΔVDWAALS, van der Waals energy; ΔEEL, electrostatic energies; ΔEPB, polar solvation energy; ΔENPOLAR, non-polar solvation energy; ΔGGAS = ΔVDWAALS + ΔEEL; ΔGSOLV = ΔEPB + ΔENPOLAR; ΔTOTAL = ΔGSOLV + ΔGGAS.