kth.sePublikationer KTH
Ändra sökning
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
MDverse, shedding light on the dark matter of molecular dynamics simulations
Univ Copenhagen, Linderstrom Lang Ctr Prot Sci, Dept Biol, Copenhagen, Denmark.;Novozymes AS, Lyngby, Denmark..ORCID-id: 0000-0001-7551-6245
Univ Toulouse, CNRS, Inst Pharmacol & Biol Structurale, Toulouse, France..
Univ Paris Cite, CNRS, Inst Jacques Monod, Paris, France..
Univ Paris Cite, CNRS, Inst Jacques Monod, Paris, France..
Visa övriga samt affilieringar
2024 (Engelska)Ingår i: eLIFE, E-ISSN 2050-084X, Vol. 12, artikel-id RP90061Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

The rise of open science and the absence of a global dedicated data repository for molecular dynamics (MD) simulations has led to the accumulation of MD files in generalist data repositories, constituting the dark matter of MD - data that is technically accessible, but neither indexed, curated, or easily searchable. Leveraging an original search strategy, we found and indexed about 250,000 files and 2000 datasets from Zenodo, Figshare and Open Science Framework. With a focus on files produced by the Gromacs MD software, we illustrate the potential offered by the mining of publicly available MD data. We identified systems with specific molecular composition and were able to characterize essential parameters of MD simulation such as temperature and simulation length, and could identify model resolution, such as all-atom and coarse-grain. Based on this analysis, we inferred metadata to propose a search engine prototype to explore the MD data. To continue in this direction, we call on the community to pursue the effort of sharing MD data, and to report and standardize metadata to reuse this valuable matter.

Ort, förlag, år, upplaga, sidor
eLife Sciences Publications, Ltd , 2024. Vol. 12, artikel-id RP90061
Nyckelord [en]
molecular dynamics, simulation, modeling, FAIR
Nationell ämneskategori
Data- och informationsvetenskap
Identifikatorer
URN: urn:nbn:se:kth:diva-355176DOI: 10.7554/eLife.90061ISI: 001326860400001PubMedID: 39212001Scopus ID: 2-s2.0-85181825554OAI: oai:DiVA.org:kth-355176DiVA, id: diva2:1907954
Anmärkning

QC 20241024

Tillgänglig från: 2024-10-24 Skapad: 2024-10-24 Senast uppdaterad: 2024-10-24Bibliografiskt granskad

Open Access i DiVA

Fulltext saknas i DiVA

Övriga länkar

Förlagets fulltextPubMedScopus

Person

Delemotte, LucieLindahl, Erik

Sök vidare i DiVA

Av författaren/redaktören
Tiemann, Johanna K. S.Delemotte, LucieLindahl, ErikBaaden, Marc
Av organisationen
BiofysikScience for Life Laboratory, SciLifeLab
I samma tidskrift
eLIFE
Data- och informationsvetenskap

Sök vidare utanför DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetricpoäng

doi
pubmed
urn-nbn
Totalt: 70 träffar
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf