The need to implement FAIR principles in biomolecular simulations

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dc.contributor.authorAmaro, Rommie E.en
dc.contributor.authorAqvist, Johanen
dc.contributor.authorBahar, Iveten
dc.contributor.authorBattistini, Federicaen
dc.contributor.authorBellaiche, Adamen
dc.contributor.authorBeltran, Danielen
dc.contributor.authorBiggin, Philip C.en
dc.contributor.authorBonomi, Massimilianoen
dc.contributor.authorBowman, Gregory R.en
dc.contributor.authorBryce, Richard A.en
dc.contributor.authorBussi, Giovannien
dc.contributor.authorCarloni, Paoloen
dc.contributor.authorCase, David A.en
dc.contributor.authorCavalli, Andreaen
dc.contributor.authorChang, Chia-En A.en
dc.contributor.authorCheatham, Thomas E.en
dc.contributor.authorCheung, Margaret S.en
dc.contributor.authorChipot, Christopheen
dc.contributor.authorChong, Lillian T.en
dc.contributor.authorChoudhary, Preetien
dc.contributor.authorCisneros, G. Andresen
dc.contributor.authorClementi, Ceciliaen
dc.contributor.authorCollepardo-Guevara, Rosanaen
dc.contributor.authorCoveney, Peteren
dc.contributor.authorCovino, Robertoen
dc.contributor.authorCrawford, T. Danielen
dc.contributor.authorDal Peraro, Matteoen
dc.contributor.authorde Groot, Bert L.en
dc.contributor.authorDelemotte, Lucieen
dc.contributor.authorDe Vivo, Marcoen
dc.contributor.authorEssex, Jonathan W.en
dc.contributor.authorFraternali, Francaen
dc.contributor.authorGao, Jialien
dc.contributor.authorGelpi, Josep Llen
dc.contributor.authorGervasio, Francesco L.en
dc.contributor.authorGonzalez-Nilo, Fernando D.en
dc.contributor.authorGrubmuller, Helmuten
dc.contributor.authorGuenza, Marina G.en
dc.contributor.authorGuzman, Horacio V.en
dc.contributor.authorHarris, Sarahen
dc.contributor.authorHead-Gordon, Teresaen
dc.contributor.authorHernandez, Rigobertoen
dc.contributor.authorHospital, Adamen
dc.contributor.authorHuang, Niuen
dc.contributor.authorHuang, Xuhuien
dc.contributor.authorHummer, Gerharden
dc.contributor.authorIglesias-Fernandez, Javieren
dc.contributor.authorJensen, Jan H.en
dc.contributor.authorJha, Shantenuen
dc.contributor.authorJiao, Wantingen
dc.contributor.authorJorgensen, William L.en
dc.contributor.authorKamerlin, Shina CL L.en
dc.contributor.authorKhalid, Symaen
dc.contributor.authorLaughton, Charlesen
dc.contributor.authorLevitt, Michaelen
dc.contributor.authorLimongelli, Vittorioen
dc.contributor.authorLindahl, Eriken
dc.contributor.authorLindorff-Larsen, Krestenen
dc.contributor.authorLoverde, Sharonen
dc.contributor.authorLundborg, Magnusen
dc.contributor.authorLuo, Yun L.en
dc.contributor.authorLuque, F. Javieren
dc.contributor.authorLynch, Charlotte I.en
dc.contributor.authorMacKerell, Alexander D.en
dc.contributor.authorMagistrato, Alessandraen
dc.contributor.authorMarrink, Siewert J.en
dc.contributor.authorMartin, Hughen
dc.contributor.authorMcCammon, J. Andrewen
dc.contributor.authorMerz, Kennethen
dc.contributor.authorMoliner, Vicenten
dc.contributor.authorMulholland, Adrian J.en
dc.contributor.authorMurad, Sohailen
dc.contributor.authorNaganathan, Athi N.en
dc.contributor.authorNangia, Shikhaen
dc.contributor.authorNoe, Franken
dc.contributor.authorNoy, Agnesen
dc.contributor.authorOlah, Juliannaen
dc.contributor.authorO'Mara, Megan L.en
dc.contributor.authorOndrechen, Mary Joen
dc.contributor.authorOnuchic, Jose N.en
dc.contributor.authorOnufriev, Alexey V.en
dc.contributor.authorOsuna, Silviaen
dc.contributor.authorPalermo, Giuliaen
dc.contributor.authorPanchenko, Anna R.en
dc.contributor.authorPantano, Sergioen
dc.contributor.authorParish, Carolen
dc.contributor.authorParrinello, Micheleen
dc.contributor.authorPerez, Albertoen
dc.contributor.authorPerez-Acle, Tomasen
dc.contributor.authorPerilla, Juan R.en
dc.contributor.authorPettitt, B. Montgomeryen
dc.contributor.authorPietropaolo, Adrianaen
dc.contributor.authorPiquemal, Jean-Philipen
dc.contributor.authorPoma, Adolfo B.en
dc.contributor.authorPraprotnik, Matejen
dc.contributor.authorRamos, Maria J.en
dc.contributor.authorRen, Pengyuen
dc.contributor.authorReuter, Nathalieen
dc.contributor.authorRoitberg, Adrianen
dc.contributor.authorRosta, Edinaen
dc.contributor.authorRovira, Carmeen
dc.contributor.authorRoux, Benoiten
dc.contributor.authorRothlisberger, Ursulaen
dc.contributor.authorSanbonmatsu, Karissa Y.en
dc.contributor.authorSchlick, Tamaren
dc.contributor.authorShaytan, Alexey K.en
dc.contributor.authorSimmerling, Carlosen
dc.contributor.authorSmith, Jeremy C.en
dc.contributor.authorSugita, Yujien
dc.contributor.authorSwiderek, Katarzynaen
dc.contributor.authorTaiji, Makotoen
dc.contributor.authorTao, Pengen
dc.contributor.authorTieleman, D. Peteren
dc.contributor.authorTikhonova, Irina G.en
dc.contributor.authorTirado-Rives, Julianen
dc.contributor.authorTunon, Inakien
dc.contributor.authorvan der Kamp, Marc W.en
dc.contributor.authorvan der Spoel, Daviden
dc.contributor.authorVelankar, Sameeren
dc.contributor.authorVoth, Gregory A.en
dc.contributor.authorWade, Rebeccaen
dc.contributor.authorWarshel, Arielen
dc.contributor.authorWelborn, Valerie Vaissieren
dc.contributor.authorWetmore, Stacey D.en
dc.contributor.authorWheeler, Travis J.en
dc.contributor.authorWong, Chung F.en
dc.contributor.authorYang, Lee-Weien
dc.contributor.authorZacharias, Martinen
dc.contributor.authorOrozco, Modestoen
dc.date.accessioned2026-02-12T15:30:52Zen
dc.date.available2026-02-12T15:30:52Zen
dc.date.issued2025-04en
dc.description.abstractIn the Big Data era, a change of paradigm in the use of molecular dynamics is required. Trajectories should be stored under FAIR (findable, accessible, interoperable and reusable) requirements to favor its reuse by the community under an open science paradigm.en
dc.description.versionPublished versionen
dc.format.extentPages 641-645en
dc.format.extent5 page(s)en
dc.format.mimetypeapplication/pdfen
dc.identifier.doihttps://doi.org/10.1038/s41592-025-02635-0en
dc.identifier.eissn1548-7105en
dc.identifier.issn1548-7091en
dc.identifier.issue4en
dc.identifier.orcidOnufriev, Alexey [0000-0002-4930-6612]en
dc.identifier.orcidWelborn, Valerie [0000-0003-0834-4441]en
dc.identifier.orcidCrawford, Thomas [0000-0002-7961-7016]en
dc.identifier.other10.1038/s41592-025-02635-0 (PII)en
dc.identifier.pmid40175561en
dc.identifier.urihttps://hdl.handle.net/10919/141238en
dc.identifier.volume22en
dc.language.isoenen
dc.publisherNature Portfolioen
dc.relation.urihttps://www.ncbi.nlm.nih.gov/pubmed/40175561en
dc.rightsPublic Domain (U.S.)en
dc.rights.urihttp://creativecommons.org/publicdomain/mark/1.0/en
dc.titleThe need to implement FAIR principles in biomolecular simulationsen
dc.title.serialNature Methodsen
dc.typeArticleen
dc.type.dcmitypeTexten
dc.type.otherJournalen
pubs.organisational-groupVirginia Techen
pubs.organisational-groupVirginia Tech/Scienceen
pubs.organisational-groupVirginia Tech/Science/Chemistryen
pubs.organisational-groupVirginia Tech/Engineeringen
pubs.organisational-groupVirginia Tech/Engineering/Computer Scienceen
pubs.organisational-groupVirginia Tech/Faculty of Health Sciencesen
pubs.organisational-groupVirginia Tech/All T&R Facultyen
pubs.organisational-groupVirginia Tech/Engineering/COE T&R Facultyen
pubs.organisational-groupVirginia Tech/Science/COS T&R Facultyen

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