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Predicted binding affinity ranges of 3WL and Taxifolin with Mpro before and after MD simulation
| Before MD simulation | After MD simulation | |||
|---|---|---|---|---|
| Compound | Lower boundary for estimated affinity | Upper boundary for estimated affinity | Lower boundary for estimated affinity | Upper boundary for estimated affinity |
| 3WL | 0.344957 mM | 34.273 mM | 20.240 mM | 2010.969 mM |
| Taxifolin | 68.357 mM | 6791.721 mM | 1.838 mM | 182.666 mM |
