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Ketosteroid isomerase (Δ5–3–keto steroid isomerase or steroid Δ–isomerase) is a highly efficient enzyme at the centre of current debates on enzyme catalysis. We have modelled the reaction mechanism of the isomerization of 3–oxo‐Δ5–steroids into their Δ4‐conjugated isomers using high‐level combined quantum mechanics/molecular mechanics (QM/MM) methods, and semi‐empirical QM/MM molecular dynamics simulations...
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