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Relative keto-enol tautomeric stabilities calculated by QM/MM for the CHS and STS-bound ligand; as well as the relative keto-enol stability for the free tetraketide, calculated by DFT after geometry optimization using the AM1 semiempirical Hamiltonian.
| QM-MM ΔEketo-enol (kcal mol−1) |
DFT//AM1 ΔEketo-enol (kcal mol−1) |
|
|---|---|---|
| CHS-tetraketide | −16.4 | |
| STS-tetraketide | −36.2 | |
| CH3S-tetraketide | 4.6 |
