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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
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Wojdyła, Zuzanna | - |
| dc.coverage.spatial | ES Girona | - |
| dc.date.accessioned | 2020-06-23T18:05:46Z | - |
| dc.date.available | 2020-06-23T18:05:46Z | - |
| dc.date.created | 2020-06-23T20:05:44.116+02:00 | - |
| dc.date.issued | 2020-06-23T20:05:44.116+02:00 | - |
| dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/1385 | - |
| dc.description | C6-hydroxylated product, P_OH' | - |
| dc.publisher | ICSC PAS | - |
| dc.relation | Original 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.ispartof | http://dx.doi.org/10.19061/iochem-bd-4-19 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/d0dt00302f | - |
| dc.rights | CC BY 4.0 (c) UdG, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Enzyme catalysis | - |
| dc.subject | Hydrogen transfer | - |
| dc.subject | Metalloenzymes | - |
| dc.subject | Hydroxylation | - |
| dc.title | /LackingHydrogenBond H6H_ONIOM_P_OH-C6_noHbond | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-06-23T18:05:45Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | ONIOM | en |
| cml.method | B3LYP | en |
| cml.method | AMBER | en |
| cml.basisset | DUMMY MIXED | en |
| cml.multiplicity | 5 | en |
| cml.multiplicity | 5 | en |
| cml.multiplicity | 5 | en |
| cml.spintype | en | |
| cml.shelltype | open | en |
| cml.charge | -12 | en |
| cml.charge | 1 | en |
| cml.charge | 1 | en |
| cml.energy.value | -104.0388672 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C1664H3093FeN407O753S11 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| 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/100/1385
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