Table · dataset · 2026
<p>Summary statistics for MD simulation observables over the final analysis window.</p>
Listed in figshare
<p>Per-system summary of key MD-derived metrics computed over the final 50 ns window (350–400 ns for heterodimer replicates; 150–200 ns for monomer replicates).
Description
Metrics include backbone RMSD, ligand RMSD, minimum protein–ligand distance (mindist_pl), hydrogen bond count (hbond_num), radius of gyration (Rg), solvent-accessible surface area (SASA), and per-residue RMSF. Values represent mean SD across frames within the specified window.
All distances are in nm and SASA in nm<sup>2</sup>.</p> <p>(CSV)</p>
Links
Where it is published
- DOI doi.org/10.1371/journal.pcbi.1014804.s014 ↗
DOI / persistent id · from figshare com
Catalogue records · 1
- OAI-PMH record api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Af… ↗
metadata API · from figshare com
Topics
- From keywords
- Astronomy & Astrophysics · Biochemistry and cell biology · Cancer · Cardiology · Chemistry · Computer Science & AI · Earth & Environmental Science · Economics & Finance · Engineering · Humanities · Life Sciences · Materials Science · Medicine & Health · Ocean & Atmospheric Science · Social Science
- Inferred from text
- Simulation 75%
Provenance · 1 source records, 21 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| figshare | oai:figshare.com:article/33940309 | 11 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · figshare com | connector:figshare_com@1.0.0 | |
| concepts[disease].local:disease:cancer | mapping · figshare com | vocabulary-mapper@1.0.0 | keywords['Cancer'] |
| concepts[field].anzsrc:field:320101 | mapping · figshare com | vocabulary-mapper@1.0.0 | keywords['Cardiology'] |
| concepts[field].anzsrc:group:3101 | mapping · figshare com | vocabulary-mapper@1.0.0 | keywords['Cell Biology'] |
| concepts[field].local:field:astronomy | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:computer-science-ai | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:economics-finance | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:engineering | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:humanities | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:materials-science | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:medicine-health | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:ocean-atmospheric | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[field].local:field:social-science | mapping · figshare com | connector:figshare_com@1.0.0 | |
| concepts[method].local:method:simulation | enrichment · figshare com | keyword-concept-rules@1.0.0 | title+description (75%) |
| description | source · figshare com | connector:figshare_com@1.0.0 | /metadata/dc/description |
| license | source · figshare com | connector:figshare_com@1.0.0 | /metadata/dc/rights |
| publication_date | source · figshare com | connector:figshare_com@1.0.0 | |
| title | source · figshare com | connector:figshare_com@1.0.0 | /metadata/dc/title |