QM/MM Modeling of the Flavin Functionalization in the RutA Monooxygenase

QM/MM Modeling of the Flavin Functionalization in the RutA Monooxygenase

Oxygenase activity of the flavin-dependent enzyme RutA is commonly associated with the formation of flavin-oxygen adducts in the enzyme active site. We report the results of quantum mechanics/molecular mechanics (QM/MM) modeling of possible reaction pathways initiated by various triplet state comple...

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Bibliographic Details
Main Authors:	Bella Grigorenko, Tatiana Domratcheva, Alexander Nemukhin
Format:	Article
Language:	English
Published:	MDPI AG 2023-03-01
Series:	Molecules
Subjects:	flavin monooxygenases RutA enzyme molecular oxygen quantum chemistry QM/MM
Online Access:	https://www.mdpi.com/1420-3049/28/5/2405

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