Code snippets
Referenced by:
Manuscript title: Path to Actinorhodin: Regio- and Stereoselective Ketone Reduction by a Type II Polyketide Ketoreductase Revealed in Atomistic Detail
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Van der Kamp, Marc | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-09-03T09:03:32Z | - |
| dc.date.available | 2022-03-23T20:41:06Z | - |
| dc.date.created | 2021-09-03T11:03:29.263+02:00 | - |
| dc.date.issued | 2021-09-03T11:03:29.263+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/199223 | - |
| dc.description | PPantSCOMefullSS_HF_6-31Gd_enertight_opt | - |
| dc.publisher | School of Biochemistry, University of Bristol, University Walk, Bristol, BS8 1TD, United Kingdom | - |
| dc.publisher | School of Chemistry, University of Bristol, Cantock’s Close, Bristol, BS8 1TS, United Kingdom | - |
| dc.relation | Original title: Path to Actinorhodin: Regio- and Stereoselective Ketone Reduction by a Type II Polyketide Ketoreductase Revealed in Atomistic Detail DOI: 10.1021/jacsau.2c00086 | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-101 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/jacsau.2c00086 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Computational Enzymology | - |
| dc.subject | QM/MM | - |
| dc.subject | Polyketides | - |
| dc.subject | Protein-protein interactions | - |
| dc.subject | 2D-NMR | - |
| dc.title | PPantSCOMefullSS_HF_6-31Gd_enertight_opt | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-09-03T09:03:32Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevD.01 | en |
| cml.method | RHF | en |
| cml.basisset | 6-31G(D) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | -2 | en |
| cml.energy.value | -4302.41092922 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C43H63N6O21PS | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Ketoreduction_in_the_actACP_actKR_complex - DOI: 10.19061/iochem-bd-6-101 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/199223
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