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*Correspondence: Qilai Huang, [email protected] These authors contributed equally to this work This article was submitted to Cellular Biochemistry, a section of the journal Frontiers in Molecular Biosciences Disclaimer All claims expressed in this article are solely those of the authors and do not necessarily represent those of their affiliated organizations, or those of the publisher, the editors and the reviewers

2 Computational details The CASSCF(14,13) geometry optimization of cyanocobalamin, aquacobalamin, Methylcobalamin was studied alongside glutathione, flavin, or flavin-related agents (see Fig