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Referenced by:
Manuscript title: Unpicking the cause of stereoselectivity in actinorhodin ketoreductase variants with atomistic simulations
Journal: ACS Catal.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Van der Kamp, Marc | - |
| dc.contributor.author | Serapian, Stefano | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2018-11-19T16:46:51Z | - |
| dc.date.available | 2019-01-31T23:10:11Z | - |
| dc.date.created | 2018-11-19T17:46:49.638+01:00 | - |
| dc.date.issued | 2018-11-19T17:46:49.638+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/192917 | - |
| dc.description | RS-1toRRS-2_B3LYP_6-31plGdp_transition-state | - |
| dc.publisher | University of Bristol | - |
| dc.relation | Original title: Unpicking the cause of stereoselectivity in actinorhodin ketoreductase variants with atomistic simulations DOI: 10.1021/acscatal.8b04846 Journal: ACS Catal. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-12 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2018 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Molecular dynamics | - |
| dc.subject | Biocatalysis | - |
| dc.subject | QM/MM | - |
| dc.subject | Ketoreductases | - |
| dc.subject | Computational enzymology | - |
| dc.subject | Chiral alcohols | - |
| dc.title | /RS_1_to_RRS_1_DFT RS-1toRRS-2_B3LYP_6-31plGdp_transition-state | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-11-19T16:46:51Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevD.01 | en |
| cml.method | RB3LYP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1612.70986788 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C27H38N2O6 | en |
| cml.calculationtype | Single point Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Stereoselectivity_in_actKR_variants - DOI: 10.19061/iochem-bd-6-12 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/192917
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