Data · dataset · 2025
Divide and Correlate: Mapping Electronic Correlations in Proteins via Local Cut-Wise Reconstruction
Listed in UNB Libraries Dataverse Research Data Repository
This dataset contains one ORCA DFT input template used for all calculations, and individual ORCA output files for each spherical fragment radius (4, 5, and 6 Å) and the full-protein calculation.
Description
The inputs share the same settings, while the outputs differ according to each fragment’s local environment.
Links
Where it is published
- Dataverse dataset page dataverse.lib.unb.ca/dataset.xhtml?persistentId=doi%3A10.25545%2FOZX7DP ↗
landing page · from dataverse lib unb ca
- DOI doi.org/10.25545/ozx7dp ↗
DOI / persistent id · from dataverse lib unb ca
Catalogue records · 1
- Dataverse API dataverse.lib.unb.ca/api/datasets/:persistentId/?persistentId=doi%3A10.25545%2FOZX7… ↗
metadata API · from dataverse lib unb ca
Topics
- Stated by source
- Chemistry
- From keywords
- Chemistry · Density functional theory
- Inferred from text
- Cheminformatics and quantitative structure-activity relationships 77%
Provenance · 1 source records, 10 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| UNB Libraries Dataverse Research Data Repository | doi:10.25545/OZX7DP | 4 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:field:340404 | enrichment · dataverse lib unb ca | taxonomy-embedding@1.1.0 | title+keywords+description (77%) |
| concepts[field].dataverse_subject:chemistry | source · dataverse lib unb ca | connector:dataverse_lib_unb_ca@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · dataverse lib unb ca | connector:dataverse_lib_unb_ca@1.0.0 | /subjects |
| concepts[method].local:method:dft | mapping · dataverse lib unb ca | vocabulary-mapper@1.0.0 | keywords['Density Functional Theory'] |
| created_date | source · dataverse lib unb ca | connector:dataverse_lib_unb_ca@1.0.0 | |
| description | source · dataverse lib unb ca | connector:dataverse_lib_unb_ca@1.0.0 | /description |
| publication_date | source · dataverse lib unb ca | connector:dataverse_lib_unb_ca@1.0.0 | |
| title | source · dataverse lib unb ca | connector:dataverse_lib_unb_ca@1.0.0 | /name |
| updated_date | source · dataverse lib unb ca | connector:dataverse_lib_unb_ca@1.0.0 | |
| version_label | source · dataverse lib unb ca | connector:dataverse_lib_unb_ca@1.0.0 |