Data · dataset · 2024
Supporting Information: Notebooks, Solute Configurations and Solvation Free Energy Data
Listed in DaRUS
Description
This dataset contains three types of data: 1) Jupyter notebooks (.ipynb) for the calculation of solvation free energies and for the recreation of all figures in the publication; 2) Gromacs files containing the solute and solvent topology (.gro, .itp, .top), the trajectories (.trr) and simulation parameter files (.mdp); 3) Results for solvation free energies from DFT based on the PC-SAFT equation of state (.csv). Additional information regarding the files of this dataset can be found in the README.md.
Links
Where it is published
- Dataverse dataset page darus.uni-stuttgart.de/dataset.xhtml?persistentId=doi%3A10.18419%2FDARUS-3756 ↗
landing page · from darus uni stuttgart de
- DOI doi.org/10.18419/darus-3756 ↗
DOI / persistent id · from darus uni stuttgart de
Catalogue records · 1
- Dataverse API darus.uni-stuttgart.de/api/datasets/:persistentId/?persistentId=doi%3A10.18419%2FDARU… ↗
metadata API · from darus uni stuttgart de
Topics
- Stated by source
- Chemistry · Engineering · Physics
- From keywords
- Chemistry · Density functional theory · Energy · Engineering · Physics
- Inferred from text
- Medicinal and biomolecular chemistry 72% · Simulation 75%
Provenance · 1 source records, 16 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DaRUS | doi:10.18419/DARUS-3756 | 10 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:3404 | enrichment · darus uni stuttgart de | taxonomy-embedding@1.1.0 | title+keywords+description (72%) |
| concepts[field].dataverse_subject:chemistry | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].dataverse_subject:engineering | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].dataverse_subject:physics | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].local:field:energy | mapping · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].local:field:engineering | mapping · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].local:field:physics | mapping · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[method].local:method:dft | mapping · darus uni stuttgart de | vocabulary-mapper@1.0.0 | keywords['Density Functional Theory'] |
| concepts[method].local:method:simulation | enrichment · darus uni stuttgart de | keyword-concept-rules@1.0.0 | title+description (75%) |
| created_date | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | |
| description | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /description |
| publication_date | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | |
| title | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /name |
| updated_date | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | |
| version_label | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 |