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Manuscript title: Unpicking the cause of stereoselectivity in actinorhodin ketoreductase variants with atomistic simulations

Journal: ACS Catal.

DOI: 10.1021/acscatal.8b04846

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DC FieldValueLanguage
dc.contributor.authorVan der Kamp, Marc-
dc.contributor.authorSerapian, Stefano-
dc.coverage.spatialES Barcelona Barcelona-
dc.date.accessioned2018-11-19T16:46:44Z-
dc.date.available2019-01-31T23:10:12Z-
dc.date.created2018-11-19T17:46:42.167+01:00-
dc.date.issued2018-11-19T17:46:42.167+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/192915-
dc.descriptionRS-1toRRS-2_PM6_RS-1reactant-
dc.publisherUniversity of Bristol-
dc.relationOriginal title: Unpicking the cause of stereoselectivity in actinorhodin ketoreductase variants with atomistic simulations DOI: 10.1021/acscatal.8b04846 Journal: ACS Catal.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-12-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectMolecular dynamics-
dc.subjectBiocatalysis-
dc.subjectQM/MM-
dc.subjectKetoreductases-
dc.subjectComputational enzymology-
dc.subjectChiral alcohols-
dc.title/RS_1_to_RRS_1_Semiempirical RS-1toRRS-2_PM6_RS-1reactant-
dc.typedataset-
dc.date.updated2018-11-19T16:46:44Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherES64L-G09RevD.01en
cml.methodRPM6en
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-0.440898811938en
cml.energy.unitsEhen
cml.formula.genericC27H38N2O6en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Stereoselectivity_in_actKR_variants



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/192915

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