Table 1.
Free energies calculated for formation of trimeric spike with one, two, and three ACE-2/B0AT dimers (without transmembrane domains and without glycans because neither is directly involved in complex formation).a.
| Spike trimer: ACE-2 dimer | Binding Free energy (ΔG0, kcal/mole) |
||
|---|---|---|---|
| Vacuum | Solvation | Overall | |
| 1:1 as in Complex-1 | −171.5 | 177.1 | 5.6 |
| 1:2 as in Complex-2 | −1845.9 | 1790.8 | −55.2 |
| 1:3 as in Complex-3 | −2395.3 | 2295.1 | −100.2 |
a.Omission of transmembrane domains and glycans can affect solvent energy to some extent, which would be likely canceled out because they are far away from the site of complex formation.