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Manuscript title: Regioselectivity of hyoscyamine 6β-hydroxylase-catalysed hydroxylation as revealed by high-resolution structural information and QM/MM calculations

DOI: 10.1039/d0dt00302f

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DC FieldValueLanguage
dc.contributor.authorWojdyła, Zuzanna-
dc.coverage.spatialES Girona-
dc.date.accessioned2020-06-23T18:04:39Z-
dc.date.available2020-06-23T18:04:39Z-
dc.date.created2020-06-23T20:04:37.342+02:00-
dc.date.issued2020-06-23T20:04:37.342+02:00-
dc.identifier.urihttps://iochem.udg.edu:8443/browse/handle/100/1366-
dc.descriptionRadical intermediate RI_C7, S(Fe)=5/2-
dc.publisherICSC PAS-
dc.relationOriginal title: Regioselectivity of hyoscyamine 6β-hydroxylase-catalysed hydroxylation as revealed by high-resolution structural information and QM/MM calculations DOI: 10.1039/d0dt00302f-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-4-19-
dc.relation.urihttp://dx.doi.org/10.1039/d0dt00302f-
dc.rightsCC BY 4.0 (c) UdG, 2020-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectEnzyme catalysis-
dc.subjectHydrogen transfer-
dc.subjectMetalloenzymes-
dc.subjectHydroxylation-
dc.titleH6H_ONIOM_RI-C7-
dc.typedataset-
dc.date.updated2020-06-23T18:04:39Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevA.03en
cml.methodONIOMen
cml.methodB3LYPen
cml.methodAMBERen
cml.basissetDUMMY MIXEDen
cml.multiplicity5en
cml.multiplicity5en
cml.multiplicity5en
cml.spintypeen
cml.shelltypeopenen
cml.charge-12en
cml.charge1en
cml.charge1en
cml.energy.value-116.6825587en
cml.energy.unitsEhen
cml.formula.genericC1664H3093FeN407O753S11en
cml.calculationtypeSingle point Structureen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:H6H_hydroxylation_QMMM - DOI: 10.19061/iochem-bd-4-19



Please use this identifier to cite or link to this item: https://iochem.udg.edu/browse/handle/100/1366

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