QM/MM modelling of ketosteroid isomerase reactivity indicates that active site closure is integral to catalysis.

@article{Kamp2013QMMMMO,
  title={QM/MM modelling of ketosteroid isomerase reactivity indicates that active site closure is integral to catalysis.},
  author={Marc W van der Kamp and Robin Chaudret and Adrian J. Mulholland},
  journal={The FEBS journal},
  year={2013},
  volume={280 13},
  pages={
          3120-31
        }
}
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. Energy profiles were obtained at various levels of QM theory (AM1, B3LYP and SCS-MP2… CONTINUE READING
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