Table 2.
The energy composition profile (kCal/mol) based on the MM/GBSA analysis of the two vaccine complexes, consisting of the average and standard error of mean.
| Energy component | MEV-TLR2 complex | MEV-TLR4 complex |
|---|---|---|
| ΔE VDW | -228.13 ± 0.64 | -348.80 ± 1.14 |
| ΔE ELE | -2225.03 ± 5.09 | -3410.93 ± 7.54 |
| ΔG gas | -2453.16 ± 5.54 | -3759.72 ± 8.59 |
| ΔG solv | 2282.30 ± 5.15 | 3551.60 ± 7.76 |
| ΔG bind | -170.86 ± 0.56 | -208.13 ± 0.92 |
ΔEVDW = The van der Waals contribution from molecular mechanics (MM). ΔEELE =The electrostatic energy calculated by MM force field. ΔGgas = The gas-phase energy contribution. ΔGsolv = The solvation-free energy contribution. ΔGbind = The endpoint binding energy of the interaction of the complex.