Table 3.
MMPBSA energy values for the trimeric form of Severe Acute Respiratory Syndrome Coronavirus-2 spike protein bound with ACE2.
| Energy component | Spike-ACE2 complex | Spike | ACE2 | ΔG kCal/mol |
|---|---|---|---|---|
| vdW | −31291.7513 | −26670.0359 | −4534.5528 | −87.1626 |
| EEL | 280175.1068 | −238713.6906 | −40760.4637 | −700.9525 |
| EGB | −43799.2943 | −33677.4334 | −10860.3462 | 738.4853 |
| ESURF | 1395.7146 | 1141.7286 | 264.8911 | −10.9051 |
| G gas | −36997.8641 | −35045.8034 | −1163.9455 | −788.1152 |
| G solv | −42403.5797 | −32535.7048 | −10595.4551 | 727.5802 |
| Total | −79401.4438 | −67581.5082 | −11759.4006 | −60.5350 |
vdW, van der Waals; EEL, Electrostatic energy; EGB, Polar solvation energy; ESURF, Non-polar solvation energy; G solv, Total solvation free energy; G gas:, Total gas phase free energy.