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The average of RMSD, RMSF, Rg, and SASA for ACE2 during the last 20 ns of MD simulations. PubChem IDs of derivatives A9 and A3 are 132286359 and 46844082, respectively.
| Complex | Mean RMSD (Å) | Mean RMSF (Å) | Mean Rg (Å) | Mean SASA (Å) |
|---|---|---|---|---|
| ACE2 | 5.70 ± 0.15 | 0.99 ± 0.58 | 25.7 ± 0.09 | 20,933 ± 385 |
| ACE2–A9 | 2.85 ± 0.21 | 1.18 ± 0.58 | 25.5 ± 0.11 | 27,798 ± 334 |
| ACE2–A3 | 2.63 ± 0.13 | 1 ± 0.48 | 24.7 ± 0.9 | 26,697 ± 270 |
| ACE2–griseofulvin | 2.28 ± 0.12 | 1.12 ± 0.48 | 24.9 ± 0.11 | 26,532 ± 285 |
