Data · dataset · 2022
MD simulation of SlOPR3 with NADH at 298K and 310K
Listed in TU Graz Repository
The uploaded files include the trajectory files and starting structures (GROMACS files) for the molecular dynamics (MD) simulation of the flavoenzyme 12-oxophytodienoate reductase 3 from tomato (SlOPR3) with NADH at 298K (traj_noHOH_298K.xtc and noHOH_298K.gro) and 310K (traj_00_noHOH_310K.xtc and noHOH_310K.gro).
Description
The MD simulations were performed with the MD software GROMACS.
Links
Where it is published
- TU Graz Repository record repository.tugraz.at/records/a7fp1-t6k70 ↗
landing page · from repository tugraz at
- DOI doi.org/10.3217/a7fp1-t6k70 ↗
DOI / persistent id · from repository tugraz at
Catalogue records · 1
- InvenioRDM API repository.tugraz.at/api/records/a7fp1-t6k70 ↗
metadata API · from repository tugraz at
Topics
- Stated by source
- Biological sciences · Chemical sciences · MD simulations
- From keywords
- Chemistry · Life Sciences
- Inferred from text
- Medicinal and biomolecular chemistry 74% · Simulation 75%
Provenance · 1 source records, 12 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| TU Graz Repository | a7fp1-t6k70 | 2 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · repository tugraz at | connector:repository_tugraz_at@1.0.0 | |
| concepts[field].anzsrc:group:3404 | enrichment · repository tugraz at | taxonomy-embedding@1.1.0 | title+keywords+description (74%) |
| concepts[field].local:field:chemistry | mapping · repository tugraz at | connector:repository_tugraz_at@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · repository tugraz at | connector:repository_tugraz_at@1.0.0 | |
| concepts[method].local:method:simulation | enrichment · repository tugraz at | keyword-concept-rules@1.0.0 | title+description (75%) |
| concepts[topic].invenio_subject:repository_tugraz_at:biological-sciences | source · repository tugraz at | connector:repository_tugraz_at@1.0.0 | |
| concepts[topic].invenio_subject:repository_tugraz_at:chemical-sciences | source · repository tugraz at | connector:repository_tugraz_at@1.0.0 | |
| concepts[topic].invenio_subject:repository_tugraz_at:md-simulations | source · repository tugraz at | connector:repository_tugraz_at@1.0.0 | |
| description | source · repository tugraz at | connector:repository_tugraz_at@1.0.0 | /metadata/description |
| publication_date | source · repository tugraz at | connector:repository_tugraz_at@1.0.0 | |
| title | source · repository tugraz at | connector:repository_tugraz_at@1.0.0 | /metadata/title |
| updated_date | source · repository tugraz at | connector:repository_tugraz_at@1.0.0 |