Equilibrium Isotope Effects on the Crotonase Reaction

• Autorzy: Kołodziejska-Huben M. , Anderson V. E. , Paneth P.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

enoyl-CoA hydratase; equilibrium isotope effect; QM/MM method; CM2

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2002
• Tom: Vol. 76 / nr 10
• Strony: 1467--1480
• Opis fizyczny: Bibliogr. 27 poz., rys.

Twórcy

autor

Kołodziejska-Huben M.

• Institute of Applied Radiation Chemistry, Technical University of Łódź, Żeromskiego 116, 90-924 Łódź, Poland

autor

Anderson V. E.

• Department of Biochemistry, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, Ohio 44106, USA

autor

Paneth P.

• Institute of Applied Radiation Chemistry, Technical University of Łódź, Żeromskiego 116, 90-924 Łódź, Poland

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