Data · dataset · 2024
SIRAH-CoV2 initiative: NSP16 - NSP10 Complex (PDB id:6W4H)
Listed in Redata
This dataset contains the trajectory of a 10 microseconds-long coarse-grained molecular dynamics simulation of SARS-CoV2 NSP16 - NSP10 Complex with Zn ions bound (PDB id: 6W4H).
Description
Simulations have been performed using the SIRAH force field running with the Amber18 package at the Uruguayan National Center for Supercomputing (ClusterUY) under the conditions reported in Machado et al. JCTC 2019, adding 150 mM NaCl according to Machado & Pantano JCTC 2020.
Zinc ions were parameterized as reported in Klein et al. 2020
Links
Where it is published
- Dataverse dataset page redata.anii.org.uy/dataset.xhtml?persistentId=doi%3A10.5281%2Fzenodo.3779057 ↗
landing page · from redata anii org uy
- DOI doi.org/10.5281/zenodo.3779057 ↗
DOI / persistent id · from redata anii org uy
Catalogue records · 1
- Dataverse API redata.anii.org.uy/api/datasets/:persistentId/?persistentId=doi%3A10.5281%2Fzenod… ↗
metadata API · from redata anii org uy
Topics
- From keywords
- Medicine & Health · Simulation
Provenance · 1 source records, 7 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Redata | doi:10.5281/zenodo.3779057 | 10 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].local:field:medicine-health | mapping · redata anii org uy | connector:redata_anii_org_uy@1.0.0 | /subjects |
| concepts[method].local:method:simulation | mapping · redata anii org uy | vocabulary-mapper@1.0.0 | keywords['simulation'] |
| created_date | source · redata anii org uy | connector:redata_anii_org_uy@1.0.0 | |
| description | source · redata anii org uy | connector:redata_anii_org_uy@1.0.0 | /description |
| publication_date | source · redata anii org uy | connector:redata_anii_org_uy@1.0.0 | |
| title | source · redata anii org uy | connector:redata_anii_org_uy@1.0.0 | /name |
| updated_date | source · redata anii org uy | connector:redata_anii_org_uy@1.0.0 |