Table · dataset · 2026
Coarse-grained Martini 3 model of chondroitin sulfate
Listed in Edmond
This repository contains simulation data associated with the publication: Coarse-Grained Martini 3 Model of Chondroitin Sulfate A. Paulius Greicius, Frauke Gräter, Fabian Grünewald, and Camilo Aponte-Santamaría.
Description
Journal of Chemical Theory and Computation 2026 22 (5), 2622-2634. DOI: 10.1021/acs.jctc.5c01743.
This dataset is structured as follows: - csa_model.tar.gz directory contains coarse-grained CSA Martini 3 parameters. - 21mer.tar.gz contains files associated with single 21-mer CSA chain simulations in CHARMM36m (AA) and Martini 3 (CG) force-fields. Martini simulations followed default force-field parameters. - 21mer_PME.tar.gz contains files associated with single 21-mer CSA chain simulations in Martini 3, but with modified force-field parameters as described in the publication. - 4Chains.tar.gz contains files associated wtih 4 21-mer CSA chain simulations in CHARMM36m (AA) and Martini 3 (CG) force-fields.
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CG directory contains all different simulations setups as described in the publication. - VAR2CSA.tar.gz contains files associated with Martini 3 simulations of CSA bound by VAR2CSA in equilibrium (EQ) and under pulling force (pull). - 123mer.tar.gz contains files assocaited with Martini 3 simulations of single 123mer CSA chain.
Links
Where it is published
- Dataverse dataset page edmond.mpg.de/dataset.xhtml?persistentId=doi%3A10.17617%2F3.SQIP3B ↗
landing page · from edmond mpdl mpg de
- DOI doi.org/10.17617/3.sqip3b ↗
DOI / persistent id · from edmond mpdl mpg de
Catalogue records · 1
- Dataverse API edmond.mpg.de/api/datasets/:persistentId/?persistentId=doi%3A10.17617%2F3.SQ… ↗
metadata API · from edmond mpdl mpg de
Topics
- From keywords
- Astronomy & Astrophysics · Chemistry · Computer Science & AI · Earth & Environmental Science · Economics & Finance · Engineering · Humanities · Life Sciences · Life Sciences · Materials Science · Medicine & Health · Ocean & Atmospheric Science · Physics · Social Science
- Inferred from text
- Medicinal and biomolecular chemistry 71% · Simulation 75%
Provenance · 2 source records, 24 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Edmond | doi:10.17617/3.SQIP3B | 12 d ago | JSON v1 |
| Edmond | doi:10.17617/3.SQIP3B | 11 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
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| concepts[field].dataverse_subject:biology | source · edmond mpdl mpg de | connector:edmond_mpdl_mpg_de@1.0.0 | /subjects |
| concepts[field].dataverse_subject:biology | 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: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:life-sciences | mapping · edmond mpdl mpg de | connector:edmond_mpdl_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 |
| concepts[method].local:method:simulation | enrichment · edmond mpdl mpg de | keyword-concept-rules@1.0.0 | title+description (75%) |
| 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 |