Table · dataset · 2025
Molecular Recognition and Chiral Discrimination from NMR and Multi-scale Simulations
Listed in Edmond
Description
This repository contains all the necessary files to reproduce the data presented in the paper: "Molecular Recognition and Chiral Discrimination from NMR and Multi-Scale Simulations." Here, the data is organized into several compressed files (.zip format), which includes: the experimental NMR acquisition files, initial molecular structures (.pdb format), configuration files (.mdp format), topology files (.itp format), and the selected frames (.xyz format) from Molecular Dynamics (MD) simulations.
Additionally, it includes final optimized structures (.xyz format) from Quantum Mechanics (QM) calculations, along with data files (.txt and .dat formats) containing energy values and NMR chemical shift information.
Links
Where it is published
- Dataverse dataset page edmond.mpg.de/dataset.xhtml?persistentId=doi%3A10.17617%2F3.IXJQ6Y ↗
landing page · from edmond mpdl mpg de
- DOI doi.org/10.17617/3.ixjq6y ↗
DOI / persistent id · from edmond mpdl mpg de
Catalogue records · 1
- Dataverse API edmond.mpg.de/api/datasets/:persistentId/?persistentId=doi%3A10.17617%2F3.IX… ↗
metadata API · from edmond mpdl mpg de
Topics
- From keywords
- Astronomy & Astrophysics · Chemistry · Chemistry · Computer Science & AI · Earth & Environmental Science · Economics & Finance · Engineering · Humanities · Life Sciences · Materials Science · Medicine & Health · Ocean & Atmospheric Science · Physics · Social Science
- Inferred from text
- Medicinal and biomolecular chemistry 73%
Provenance · 2 source records, 23 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Edmond | doi:10.17617/3.IXJQ6Y | 13 d ago | JSON v1 |
| Edmond | doi:10.17617/3.IXJQ6Y | 11 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:3404 | enrichment · edmond mpdl mpg de | taxonomy-embedding@1.0.0 | title+keywords+description (73%) |
| concepts[field].dataverse_subject:chemistry | source · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 | /subjects |
| concepts[field].dataverse_subject:chemistry | source · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:astronomy | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:computer-science-ai | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:earth-environmental | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:economics-finance | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:engineering | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:humanities | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:life-sciences | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:materials-science | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:medicine-health | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:ocean-atmospheric | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:physics | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| concepts[field].local:field:social-science | mapping · edmond mpg de | connector:edmond_mpg_de@1.0.0 | /subjects |
| created_date | source · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 | |
| description | source · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 | /description |
| publication_date | source · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 | |
| title | source · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 | /name |
| updated_date | source · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 | |
| version_label | source · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 |