- Estimation of binding energies.
| Variables | Vaccine-TLR4 momplex | ||
|---|---|---|---|
| Energy component | Average | SD | Err. of mean |
| VDWAALS | -14268.3 | 51.3606 | 5.1361 |
| EEL | -125777 | 160.9493 | 16.0949 |
| EGB | -23027.7 | 128.2908 | 12.8291 |
| ESURF | 616.7839 | 3.4972 | 0.3497 |
| G gas | -140045 | 155.5427 | 15.5543 |
| G solv | -22410.9 | 127.4705 | 12.7471 |
| TOTAL | -162456 | 110.4932 | 11.0493 |
| TLR-4 | |||
| VDWAALS | -12136.3 | 50.2011 | 5.0201 |
| EEL | -104629 | 162.6708 | 16.2671 |
| EGB | -18516.2 | 136.2444 | 13.6244 |
| ESURF | 489.8555 | 3.2995 | 0.3299 |
| G gas | -116765 | 155.9755 | 15.5976 |
| G solv | -18026.3 | 135.2806 | 13.5281 |
| TOTAL | -134791 | 95.4058 | 9.5406 |
| Chimeric vaccine | |||
| VDWAALS | -1902.44 | 19.2818 | 1.9282 |
| EEL | -21889.9 | 83.9904 | 8.399 |
| EGB | -4010.19 | 70.0089 | 7.0009 |
| ESURF | 156.9794 | 1.8144 | 0.1814 |
| G gas | -23792.4 | 88.4392 | 8.8439 |
| G solv | -3853.21 | 69.1563 | 6.9156 |
| TOTAL | -27645.6 | 41.7466 | 4.1747 |
| Differences (complex –TLR4 – vaccine) | |||
| VDWAALS | -249.588 | 8.5386 | 0.8539 |
| EEL | 750.5124 | 66.0836 | 6.6084 |
| EGB | -402.319 | 60.9302 | 6.093 |
| ESURF | -25.0511 | 1.1245 | 0.1125 |
| DELTA G gas | 500.9245 | 66.2058 | 6.6206 |
| DELTA G solv | -427.37 | 60.2798 | 6.028 |
| DELTA total | -73.4452 | 9.8089 | 0.9809 |
| VDWAALS: van der Waals, EEL: electrostatic, EGB: polar solvation energy, ESURF: solvation energy, TLR: toll-like receptor, std Dev: standard deviation, Err: error, delta G (net gas phase energy), delta total (net energy of system), G solv (net solvation energy), | |||