Origin of Chemoselectivity of Halohydrin Dehalogenase-Catalyzed Epoxide Ring-Opening Reactions
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DOI: 10.1021/acs.jcim.4c00640
Abstract: By performing molecular dynamics (MD), quantum mechanical/molecular mechanical (QM/MM) calculations, and QM cluster calculations, the origin of chemoselectivity of halohydrin dehalogenase (HHDH)-catalyzed ring-opening reactions of epoxide with the nucleophilic reagent NO2- has been explored. Four… read more here.
Keywords: halohydrin dehalogenase; opening reactions; ring opening; chemoselectivity ... See more keywords