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- W2017275514 endingPage "300" @default.
- W2017275514 startingPage "279" @default.
- W2017275514 abstract "Human aromatase is responsible for the last step of estrogen biosynthesis, for the aromatization of ring A of androstenedione or testosterone. In this work, the mechanism of aromatization was studied using gas phase and hybrid QM/MM calculations. It is shown that human aromatase can efficiently catalyze the aromatization process via a compound I (or compound II)-mediated pathway. The nature of the oxidant is very sensitive to the polarizing environment of the enzyme, as the oxidant has a compound I nature in the gas phase calculations, which is modulated by the enzyme environment to become a mixed compound I and compound II character. The electronic structure of the obtained QM-only and QM/MM stationary points is thoroughly discussed." @default.
- W2017275514 created "2016-06-24" @default.
- W2017275514 creator A5003956703 @default.
- W2017275514 creator A5045747363 @default.
- W2017275514 date "2014-12-21" @default.
- W2017275514 modified "2023-09-25" @default.
- W2017275514 title "The mechanism of human aromatase (CYP 19A1) revisited: DFT and QM/MM calculations support a compound I-mediated pathway for the aromatization process" @default.
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