Table 4 The average and standard deviations of the radius of gyration (Rg), area per residue, root-mean-square deviation (RMSD), root mean square fluctuations (RMSF) (Chain A includes; TLR-2, 4, 5 and 9, and Chain B includes the vaccine), the hydrogen bond between protein–protein, H-bond between protein-solvation (number), between the vaccine with the selected receptors (TLR-2, 4, 5 and 9)
Name | Distance (nm) | RMSD (nm) | Rg (nm) | RMSF (nm) Chain A | RMSF (nm) Chain B | Area per residue (ASA)(nm) | H-bond between protein–protein (number) | H-bond between protein-solvation (number) | Kinetic (kJ/mol) | Potential (kJ/mol) | PV (kJ/mol) | Temperature (K) |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
TLR-9 | 3.65 ± 0.06 | 0.44 ± 0.05 | 3.30 ± 0.02 | 0.14 ± 0.06 | 0.184 ± 0.07 | 376.85 ± 2.56 | 10.91 ± 2.76 | 1668.33 ± 57.94 | 363,101.6 ± 1095.39 | -1,914,201 ± 1700.799 | 88.90 ± 0.12 | 300.00 ± 0.90 |
TLR-4 | 2.68 ± 0.06 | 1.35 ± 0.09 | 4.64 ± 0.02 | 0.48 ± 0.07 | 038 ± 0.07 | 469.86 ± 17.72 | 8.89 ± 2.77 | 1690 ± 66 ± 57.47 | 363,201.6 ± 1095.39 | -1,915,966 ± 1699.99 | 140.45 ± 5.08 | 299.51 ± 0.90 |
TLR-2 | 2.25 ± 0.06 | 3.31 ± 0.90 | 4.59 ± 0.36 | 1.50 ± 0.30 | 1.35 ± 0.10 | 450.59 ± 17.13 | 46.42 ± 12.50 | 1141.22 ± 27.44 | 364,592.6 ± 941.47 | -1,985,968 ± 60,391.54 | 1001.90 ± 8.43 | 300.02 ± 0.77 |
TLR-5 | 2.27 ± 0.16 | 3.38 ± 0.03 | 5.73 ± 0.14 | 1.61 ± 0.12 | 1.48 ± 0.07 | 476.12 ± 3.05 | 98.57 ± 10.86 | 1121.96 ± 25.03 | 364,359.8 ± 1099.48 | -1,977,031 ± 1674.92 | 89.51 ± 0.12 | 299.91 ± 0.90 |