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The average of RMSD, RMSF, Rg, and SASA for RdRp during the last 20 ns of MD simulations. PubChem IDs of derivatives Rd6 and Rd2 are 118254151 and 73331209, respectively.
| Complex | Mean RMSD (Å) | Mean RMSF (Å) | Mean Rg (Å) | Mean SASA (Å) |
|---|---|---|---|---|
| RdRp | 2.9 ± 0.15 | 0.14 ± 0.06 | 32 ± 0.11 | 39,625 ± 380 |
| RdRp–Rd6 | 3.1 ± 0.19 | 0.14 ± 0.06 | 31.8 ± 0.1 | 39,078 ± 389 |
| RdRp–Rd2 | 3.34 ± 0.31 | 0.13 ± 0.05 | 31.9 ± 0.1 | 39,257 ± 318 |
| RdRp–griseofulvin | 3.1 ± 0.16 | 0.16 ± 0.07 | 32.2 ± 0.10 | 39,735 ± 381 |
