Data · dataset · 2026
Computational workflow: molecular dynamics and ECD calculations of Naproxen
Listed in REDU - Unicamp Institutional Research Data Repository
This document outlines a sequential computational workflow combining classical molecular dynamics (MD) and quantum mechanics (QM).
Description
It provides the complete set of scripts and configuration files required to simulate Naproxen in different solvent environments, perform trajectory clustering, extract explicit solvation shells, and generate theoretical Electronic Circular Dichroism (ECD) spectra of S-Naproxen.
Links
Where it is published
- Dataverse dataset page redu.unicamp.br/dataset.xhtml?persistentId=doi%3A10.25824%2Fredu%2FJ4MZNE ↗
landing page · from redu unicamp br
- DOI doi.org/10.25824/redu/j4mzne ↗
DOI / persistent id · from redu unicamp br
Catalogue records · 1
- Dataverse API redu.unicamp.br/api/datasets/:persistentId/?persistentId=doi%3A10.25824%2Fredu… ↗
metadata API · from redu unicamp br
Topics
- Stated by source
- Chemistry
- From keywords
- Chemistry · Life Sciences
- Inferred from text
- Medicinal and biomolecular chemistry 74%
Provenance · 1 source records, 10 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| REDU - Unicamp Institutional Research Data Repository | doi:10.25824/redu/J4MZNE | 11 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:3404 | enrichment · redu unicamp br | taxonomy-embedding@1.1.0 | title+keywords+description (74%) |
| concepts[field].dataverse_subject:chemistry | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /subjects |
| concepts[field].local:field:life-sciences | mapping · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /subjects |
| created_date | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | |
| description | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /description |
| publication_date | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | |
| title | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /name |
| updated_date | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | |
| version_label | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 |