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Binding free energies of Methyl 2-anilinoacetate calculated from BEDAM, SDM, and MSDM. “Total” in SDM is calculated by Eq (13).
| ΔGo | |||
|---|---|---|---|
| BEDAM | −2.421 ± 0.03 | ||
| Simple restraint | BK restraint | ||
| SDM | ΔGo UP state | −1.359 ± 0.04 | −1.632 ± 0.07 |
| ΔGo DOWN state | −2.298 ± 0.07 | −2.630 ± 0.07 | |
| Total (Eq.13) | −2.410 ± 0.05 | −2.732 ± 0.05 | |
| MSDM (starting from UP state) | −2.541 ± 0.05 | −2.548 ± 0.07 | |
| MSDM (starting from DOWN state) | −2.477 ± 0.05 | −2.415 ± 0.08 | |
