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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.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Wojdyła, Zuzanna | - |
| dc.coverage.spatial | ES Girona | - |
| dc.date.accessioned | 2020-11-02T14:03:25Z | - |
| dc.date.available | 2020-11-23T13:47:00Z | - |
| dc.date.created | 2020-11-02T15:03:23.42+01:00 | - |
| dc.date.issued | 2020-11-02T15:03:23.42+01:00 | - |
| dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/1580 | - |
| dc.description | HAT from C3 position for CAS:DPC (direct path) | - |
| dc.publisher | ICSC PAS | - |
| dc.relation | Original 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.ispartof | http://dx.doi.org/10.19061/iochem-bd-4-25 | - |
| dc.relation.uri | http://dx.doi.org/10.1002/chem.202004426 | * |
| dc.rights | CC BY 4.0 (c) UdG, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Dehydrogenation | - |
| dc.subject | C-H activation | - |
| dc.subject | Hydroxylation | - |
| dc.subject | Metalloenzymes | - |
| dc.title | /DPC/direct CAS_DPC_direct_TS_H1 | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-11-02T14:03:25Z | - |
| 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 | -13 | en |
| cml.charge | 2 | en |
| cml.charge | 2 | en |
| cml.energy.value | -261.0210478 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C1557H3100FeN451O815S9 | 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: | 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/browse/handle/100/1580
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