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Equilibrium Isotope Effects on the Crotonase Reaction

Kołodziejska-Huben M., Anderson V. E., Paneth P.

Polish Journal of Chemistry

2002

Vol. 76 / nr 10

1467-1480

Equilibrium isotope effects on the enoyl-CoA hydratase (crotonase, ECH) - catalyzed reaction were modeled by a mixed QM/MM method. The classical region (27 aminoacids essential for the catalysis) was treated at the MM level using universal force field UFF. The quantum atoms of 4-(N,N-dimethylamino)cinnamoyl-CoA (DAC-CoA), one water molecule, and two glutamate residues (Glu164 and Glu144) in the active site were treated at the PM3 level.