Data · dataset · 2026
Molecular dynamics simulation data for TC and SMX degradation
Listed in Teesside University Research Data Repository
We devised an effective strategy for Laccase–mediator systems (LMS) design by deciphering the mechanisms of degradation of tetracycline and sulfamethoxazole in the presence of different mediators via molecular dynamics simulation.
Description
The dataset includes input topology files, simulation parameters, result, and structure. The molecular dynamics simulation result files, including root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (Rg), and molecular mechanics/Poisson–Boltzmann surface area (MM/PBSA) calculations.
The abbreviations for antibiotics and mediators used in the uploaded files are tetracycline hydrochloride (TC), sulfamethoxazole (SMX), syringaldehyde (SA), gallic acid (GA), syringic acid (Syr), p-coumaric acid (p-CA), caffeic acid (CA), and vanillic acid (VA).
Links
Where it is published
- DOI doi.org/10.17632/wvpyt53cg5.1 ↗
DOI / persistent id · from researchdata tees ac uk
Catalogue records · 1
- OAI-PMH record data.mendeley.com/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Adata… ↗
metadata API · from researchdata tees ac uk
Topics
- From keywords
- Earth & Environmental Science · Engineering · Humanities · Life Sciences · Social Science
- Inferred from text
- Biochemistry and cell biology 75% · Simulation 75%
Provenance · 1 source records, 12 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Teesside University Research Data Repository | oai:data.mendeley.com/wvpyt53cg5.1 | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].anzsrc:group:3101 | enrichment · researchdata tees ac uk | taxonomy-embedding@1.0.0 | title+keywords+description (75%) |
| concepts[field].local:field:earth-environmental | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:engineering | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:humanities | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:social-science | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[method].local:method:simulation | enrichment · researchdata tees ac uk | keyword-concept-rules@1.0.0 | title+description (75%) |
| description | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/description |
| license | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/rights |
| publication_date | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| title | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/title |