Table 3.
Percentage Occupancy of the ligands in the binding pockets in 20ns MD Simulation.
| Ligand1 | Ligand2 | Ligand3 | |
|---|---|---|---|
| Spike | 42.35 | 11.5 | 28.15 |
| Spike-ACE2 | 71.7 | 100 | 100 |
| TMPRSS2 | 100 | 69.7 | 100 |
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