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Manuscript title: Enzyme multifunctionality via control of substrate positioning within the catalytic cycle ‐ a QM/MM study for clavaminic acid synthase

Journal: Chem. Eur. J.

DOI: 10.1002/chem.202004426

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DC FieldValueLanguage
dc.contributor.authorWojdyła, Zuzanna-
dc.coverage.spatialES Girona-
dc.date.accessioned2020-11-02T14:03:59Z-
dc.date.available2020-11-23T13:46:56Z-
dc.date.created2020-11-02T15:03:56.938+01:00-
dc.date.issued2020-11-02T15:03:56.938+01:00-
dc.identifier.urihttps://iochem.udg.edu:8443/browse/handle/100/1590-
dc.descriptionEnzyme-substrate complex for CAS:DHC-
dc.publisherICSC PAS-
dc.relationOriginal title: Enzyme multifunctionality via control of substrate positioning within the catalytic cycle ‐ a QM/MM study for clavaminic acid synthase DOI: 10.1002/chem.202004426 Journal: Chem. Eur. J.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-4-25-
dc.relation.urihttp://dx.doi.org/10.1002/chem.202004426*
dc.rightsCC BY 4.0 (c) UdG, 2020-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectDehydrogenation-
dc.subjectC-H activation-
dc.subjectHydroxylation-
dc.subjectMetalloenzymes-
dc.title/DHC CAS_DHC_S-
dc.typedataset-
dc.date.updated2020-11-02T14:03:59Z-
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-13en
cml.charge1en
cml.charge1en
cml.energy.value-268.1366529en
cml.energy.unitsEhen
cml.formula.genericC1557H3098FeN451O816S9en
cml.calculationtypeSingle point Structureen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Clavaminic acid sythase (CAS) catalysed reactions - DOI: 10.19061/iochem-bd-4-25



Please use this identifier to cite or link to this item: https://iochem.udg.edu:8443/browse/handle/100/1590

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