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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..
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2024 (English)In: eLIFE, E-ISSN 2050-084X, Vol. 12, article id RP90061Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
eLife Sciences Publications, Ltd , 2024. Vol. 12, article id RP90061
Keywords [en]
molecular dynamics, simulation, modeling, FAIR
National Category
Computer and Information Sciences
Identifiers
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
Note

QC 20241024

Available from: 2024-10-24 Created: 2024-10-24 Last updated: 2024-10-24Bibliographically approved

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Delemotte, LucieLindahl, Erik

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Tiemann, Johanna K. S.Delemotte, LucieLindahl, ErikBaaden, Marc
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