Table 4.
Free binding energies (ΔGTotal binding) and individual energy terms regarding the designed multitope vaccine at hTLR-4 target protein binding site.
| Energy (kJ/mol ±SD) | Ligand-receptor complex | |||
|---|---|---|---|---|
| Glycosylated dimer | Non-glycosylated dimer | Glycosylated monomer | Non-glycosylated monomer | |
| ΔGvan der Waal | −732.671 ± 72.004 | −780.821 ± 82.502 | −782.349 ± 115.500 | −932.685 ± 23.538 |
| ΔGElectrostatic | −7954.091 ± 79.714 | −7798.818 ± 11.828 | −7845.389 ± 86.071 | −7710.021 ± 97.634 |
| ΔGSolvation; Polar | 1529.300 ± 11.244 | 1650.603 ± 18.770 | 1497.129 ± 39.595 | 1743.513 ± 12.268 |
| ΔGSolvation; SASA | −98.206 ± 13.476 | −106.847 ± 9.345 | −97.202 ± 16.784 | −111.119 ± 24.432 |
| ΔGTotal binding | −7255.668 ± 73.478 | −7035.883 ± 38.444 | −7227.811 ± 20.760 | −7010.312 ± 11.335 |