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Updated: Jun 12, 2026

Monitoring the Reductive and Oxidative Half-Reactions of a Flavin-Dependent Monooxygenase using Stopped-Flow Spectrophotometry
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QM/MM Modeling of the Flavin Functionalization in the RutA Monooxygenase

Bella Grigorenko1,2, Tatiana Domratcheva1, Alexander Nemukhin1,2

  • 1Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow 119991, Russia.

Molecules (Basel, Switzerland)
|March 11, 2023
PubMed
Summary

The flavin-dependent enzyme RutA forms flavin-oxygen adducts via reactive oxygen species. Quantum mechanics/molecular mechanics modeling reveals pathways influenced by oxygen position, leading to various oxidized flavin products.

Keywords:
QM/MMRutA enzymeabsorption spectraflavinmolecular oxygenmonooxygenasesquantum chemistry

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