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Referenced by:
Manuscript title: On how the binding cavity of AsqJ dioxygenase controls the desaturation reaction regioselectivity: a QM/MM study
Journal: J. Biol. Inorg. Chem.
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Wojdyła, Zuzanna | - |
dc.coverage.spatial | ES Girona Girona | - |
dc.date.accessioned | 2018-02-19T13:54:43Z | - |
dc.date.available | 2018-06-04T11:09:36Z | - |
dc.date.created | 2018-02-19T14:54:40.751+01:00 | - |
dc.date.issued | 2018-02-19T14:54:40.751+01:00 | - |
dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/470 | - |
dc.description | Cluster model of AsqJ, radical rebound TS, path A | - |
dc.publisher | Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences | - |
dc.relation | Original title: On how the binding cavity of AsqJ dioxygenase controls the desaturation reaction regioselectivity: a QM/MM study DOI: 10.1007/s00775-018-1575-3 Journal: J. Biol. Inorg. Chem. | * |
dc.rights | CC BY 4.0 (c) UdG, 2018 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | /AsqJ_cluster_models cluster_TS-2a_OH | - |
dc.type | dataset | - |
dc.date.updated | 2018-02-19T13:54:42Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 09 | en |
cml.program.other | EM64L-G09RevD.01 | en |
cml.method | UB3LYP | en |
cml.spintype | Unrestricted | en |
cml.calculationtype | Single point Structure | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | false | en |
cml.numberofjobs | 2 | en |
cml.hasmolecularorbitals | false | en |
dc.embargo.terms | forever | - |
Appears in Collections: | AsqJ |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/470