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Binding free energies of R-(−)-Mandelic acid calculated from BEDAM, SDM, and MSDM. “Total” in SDM is calculated by Eq (13).
| ΔGo | |||
|---|---|---|---|
| BEDAM | −1.246 ± 0.04 | ||
| Simple restraint | BK restraint | ||
| SDM | ΔGo UP state | −0.233 ± 0.05 | −0.574 ± 0.10 |
| ΔGo DOWN state | −1.331 ± 0.05 | −1.021 ± 0.07 | |
| Total (Eq.13) | −1.419 ± 0.04 | −1.252 ± 0.06 | |
| MSDM (starting from UP state) | −1.059 ± 0.06 | −1.370 ± 0.07 | |
| MSDM (starting from DOWN state) | −1.284 ± 0.06 | −1.298 ± 0.05 | |
