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Binding free energy (MM-PBSA) calculations for 6LU7-Bexarotene and 6LZG-Cetilistat.
| system | ΔEvan der Waal (kJ/mol) | ΔEElectrostatic (kJ/mol) | ΔEPolar solvation (kJ/mol) | ΔESASA (kJ/mol) | ΔEBinding (kJ/mol) |
|---|---|---|---|---|---|
| 6LU7-Bex | −73.14 ± 11.10 | −11.88 ± 17.51 | 32.02 ± 21.65 | −10.40 ± 1.45 | −63.40 ± 11.70 |
| 6LZG-Ceti | −181.08 ± 16.80 | −4.24 ± 12.22 | 110.38 ± 18.32 | −20.98 ± 2.05 | −95.92 ± 12.04 |
