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Free binding energies calculations in kcal/mol for mobocertinib, CLN-081, and poziotinib for the indicated mutations using funnel metadynamics
| Binding Free Energy | S768dupSVD(near) | H773insNPH (far) |
|---|---|---|
| kcal/mol | Funnel Metadynamics | Funnel Metadynamics |
| Mobocertinib | − 7.1 ± 0.2 | − 11.4 ± 0.2 |
| Zipalertinib | − 5.9 ± 0.2 | − 4.5 ± 0.1 |
| Poziotinib | − 12.3 ± 0.2 | − 4.4 ± 0.3 |
