The need to implement FAIR principles in biomolecular simulations

Amaro, Rommie E.; Åqvist, Johan; Bahar, Ivet; Battistini, Federica; Bellaïche, Adam; Beltran, Daniel; Biggin, Philip C.; Bonomi, Massimiliano; Bowman, Gregory R.; Bryce, Richard A.; Bussi, Giovanni; Carloni, Paolo; Case, David A.; Cavalli, Andrea; Chang, Chia-En A.; Cheatham, Thomas E.; Cheung, Margaret S.; Chipot, Christophe; Chong, Lillian T.; Choudhary, Preeti; Cisneros, G. Andrés; Clementi, Cecilia; Collepardo Guevara, Rosana; Coveney, Peter; Covino, Roberto; Crawford, T. Daniel; Delemotte, Lucie; Essex, Jonathan W.; Fraternali, Franca; Gao, Jiali; Gelpí, Josep Lluís; Gervasio, Francesco Luigi; González Nilo, Fernando Danilo; Groot, Bert L. de; Grubmüller,  Helmut; Guenza, Marina G.; Guzman, Horacio V.; Harris, Sarah; Head Gordon, Teresa; Hernandez, Rigoberto; Hospital, Adam; Huang, Niu; Huang, Xuhui; Hummer, Gerhard; Iglesias Fernández, Javier; Jensen, Jan H.; Jha, Shantenu; Jiao, Wanting; Jorgensen, William L.; Kamerlin, Shina Caroline Lynn; Khalid, Syma; Laughton, Charles A.; Levitt, Michael; Limongelli, Vittorio; Lindahl, Erik; Lindorff-Larsen, Kresten; Loverde, Sharon; Lundborg, Magnus; Luo, Yun Lyna; Luque Garriga, F. Xavier; Lynch, Charlotte I.; MacKerell, Alexander; Magistrato, Alessandra; Marrink, Siewert J.; Martin, Hugh; McCammon, J. Andrew; Merz, Kenneth; Moliner, Vicent; Mulholland, Adrian J.; Murad, Sohail; Naganathan, Athi N.; Nangia, Shikha; Noe, Frank; Noy Freixa, Agnès; Olah, Julianna; O’Mara, Megan L.; Ondrechen, Mary Jo; Onuchic, Jose N.; Onufriev, Alexey; Orozco López, Modesto; Osuna, Sílvia; Palermo, Giulia; Panchenko, Anna R.; Pantano, Sergio; Parish, Carol; Parrinello, Michele; Peraro, Matteo dal; Perez Acle, Tomas; Pérez, Alberto; Perilla, Juan R.; Pettitt, B. Montgomery; Pietropaolo, Adriana; Piquemal, Jean Philip; Poma, Adolfo B.; Praprotnik, Matej; Ramos, Maria João; Ren, Pengyu; Reuter, Nathalie; Roitberg, Adrian; Rosta, Edina; Rothlisberger, Ursula; Roux, Benoit; Rovira Virgili, Maria Del Carme; Sanbonmatsu, Karissa Y.; Schlick, Tamar; Shaytan, Alexey K.; Simmerling, Carlos; Smith, Jeremy C.; Sugita, Yuji; Świderek, Katarzyna; Taiji, Makoto; Tao, Peng; Tieleman, D. Peter; Tikhonova, Irina G.; Tirado Rives, Julian; Tuñón, Iñaki; van der Kamp, Marc W.; van der Spoel, David; Velankar, Sameer; Vivo, Marco de; Voth, Gregory A.; Wade, Rebecca; Warshel, Ariel; Welborn, Valerie Vaissier; Wetmore, Stacey D.; Wheeler, Travis J.; Wong, Chung F.; Yang, Lee Wei; Zacharias, Martin

The need to implement FAIR principles in biomolecular simulations

dc.contributor.author

Amaro, Rommie E.

dc.contributor.author

Åqvist, Johan

dc.contributor.author

Bahar, Ivet

dc.contributor.author

Battistini, Federica

dc.contributor.author

Bellaïche, Adam

dc.contributor.author

Beltran, Daniel

dc.contributor.author

Biggin, Philip C.

dc.contributor.author

Bonomi, Massimiliano

dc.contributor.author

Bowman, Gregory R.

dc.contributor.author

Bryce, Richard A.

dc.contributor.author

Bussi, Giovanni

dc.contributor.author

Carloni, Paolo

dc.contributor.author

Case, David A.

dc.contributor.author

Cavalli, Andrea

dc.contributor.author

Chang, Chia-En A.

dc.contributor.author

Cheatham, Thomas E.

dc.contributor.author

Cheung, Margaret S.

dc.contributor.author

Chipot, Christophe

dc.contributor.author

Chong, Lillian T.

dc.contributor.author

Choudhary, Preeti

dc.contributor.author

Cisneros, G. Andrés

dc.contributor.author

Clementi, Cecilia

dc.contributor.author

Collepardo Guevara, Rosana

dc.contributor.author

Coveney, Peter

dc.contributor.author

Covino, Roberto

dc.contributor.author

Crawford, T. Daniel

dc.contributor.author

Delemotte, Lucie

dc.contributor.author

Essex, Jonathan W.

dc.contributor.author

Fraternali, Franca

dc.contributor.author

Gao, Jiali

dc.contributor.author

Gelpí, Josep Lluís

dc.contributor.author

Gervasio, Francesco Luigi

dc.contributor.author

González Nilo, Fernando Danilo

dc.contributor.author

Groot, Bert L. de

dc.contributor.author

Grubmüller, Helmut

dc.contributor.author

Guenza, Marina G.

dc.contributor.author

Guzman, Horacio V.

dc.contributor.author

Harris, Sarah

dc.contributor.author

Head Gordon, Teresa

dc.contributor.author

Hernandez, Rigoberto

dc.contributor.author

Hospital, Adam

dc.contributor.author

Huang, Niu

dc.contributor.author

Huang, Xuhui

dc.contributor.author

Hummer, Gerhard

dc.contributor.author

Iglesias Fernández, Javier

dc.contributor.author

Jensen, Jan H.

dc.contributor.author

Jha, Shantenu

dc.contributor.author

Jiao, Wanting

dc.contributor.author

Jorgensen, William L.

dc.contributor.author

Kamerlin, Shina Caroline Lynn

dc.contributor.author

Khalid, Syma

dc.contributor.author

Laughton, Charles A.

dc.contributor.author

Levitt, Michael

dc.contributor.author

Limongelli, Vittorio

dc.contributor.author

Lindahl, Erik

dc.contributor.author

Lindorff-Larsen, Kresten

dc.contributor.author

Loverde, Sharon

dc.contributor.author

Lundborg, Magnus

dc.contributor.author

Luo, Yun Lyna

dc.contributor.author

Luque Garriga, F. Xavier

dc.contributor.author

Lynch, Charlotte I.

dc.contributor.author

MacKerell, Alexander

dc.contributor.author

Magistrato, Alessandra

dc.contributor.author

Marrink, Siewert J.

dc.contributor.author

Martin, Hugh

dc.contributor.author

McCammon, J. Andrew

dc.contributor.author

Merz, Kenneth

dc.contributor.author

Moliner, Vicent

dc.contributor.author

Mulholland, Adrian J.

dc.contributor.author

Murad, Sohail

dc.contributor.author

Naganathan, Athi N.

dc.contributor.author

Nangia, Shikha

dc.contributor.author

Noe, Frank

dc.contributor.author

Noy Freixa, Agnès

dc.contributor.author

Olah, Julianna

dc.contributor.author

O’Mara, Megan L.

dc.contributor.author

Ondrechen, Mary Jo

dc.contributor.author

Onuchic, Jose N.

dc.contributor.author

Onufriev, Alexey

dc.contributor.author

Orozco López, Modesto

dc.contributor.author

Osuna, Sílvia

dc.contributor.author

Palermo, Giulia

dc.contributor.author

Panchenko, Anna R.

dc.contributor.author

Pantano, Sergio

dc.contributor.author

Parish, Carol

dc.contributor.author

Parrinello, Michele

dc.contributor.author

Peraro, Matteo dal

dc.contributor.author

Perez Acle, Tomas

dc.contributor.author

Pérez, Alberto

dc.contributor.author

Perilla, Juan R.

dc.contributor.author

Pettitt, B. Montgomery

dc.contributor.author

Pietropaolo, Adriana

dc.contributor.author

Piquemal, Jean Philip

dc.contributor.author

Poma, Adolfo B.

dc.contributor.author

Praprotnik, Matej

dc.contributor.author

Ramos, Maria João

dc.contributor.author

Ren, Pengyu

dc.contributor.author

Reuter, Nathalie

dc.contributor.author

Roitberg, Adrian

dc.contributor.author

Rosta, Edina

dc.contributor.author

Rothlisberger, Ursula

dc.contributor.author

Roux, Benoit

dc.contributor.author

Rovira Virgili, Maria Del Carme

dc.contributor.author

Sanbonmatsu, Karissa Y.

dc.contributor.author

Schlick, Tamar

dc.contributor.author

Shaytan, Alexey K.

dc.contributor.author

Simmerling, Carlos

dc.contributor.author

Smith, Jeremy C.

dc.contributor.author

Sugita, Yuji

dc.contributor.author

Świderek, Katarzyna

dc.contributor.author

Taiji, Makoto

dc.contributor.author

Tao, Peng

dc.contributor.author

Tieleman, D. Peter

dc.contributor.author

Tikhonova, Irina G.

dc.contributor.author

Tirado Rives, Julian

dc.contributor.author

Tuñón, Iñaki

dc.contributor.author

van der Kamp, Marc W.

dc.contributor.author

van der Spoel, David

dc.contributor.author

Velankar, Sameer

dc.contributor.author

Vivo, Marco de

dc.contributor.author

Voth, Gregory A.

dc.contributor.author

Wade, Rebecca

dc.contributor.author

Warshel, Ariel

dc.contributor.author

Welborn, Valerie Vaissier

dc.contributor.author

Wetmore, Stacey D.

dc.contributor.author

Wheeler, Travis J.

dc.contributor.author

Wong, Chung F.

dc.contributor.author

Yang, Lee Wei

dc.contributor.author

Zacharias, Martin

dc.date.issued

2025-05-13T13:21:51Z

dc.date.issued

2025-10-01T05:10:19Z

dc.date.issued

2025-04-02

dc.date.issued

2025-05-13T13:21:51Z

dc.identifier

1548-7091

dc.identifier

https://hdl.handle.net/2445/220970

dc.identifier

758154

dc.identifier

6729390

dc.identifier

40175561

dc.description.abstract

In 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.

dc.format

5 p.

dc.format

application/pdf

dc.language

eng

dc.publisher

Nature Publishing Group

dc.relation

Versió postprint del document publicat a: https://doi.org/10.1038/s41592-025-02635-0

dc.relation

Nature Methods, 2025, vol. 22, p. 641-645

dc.relation

https://doi.org/10.1038/s41592-025-02635-0

dc.rights

info:eu-repo/semantics/openAccess

dc.source

Articles publicats en revistes (Nutrició, Ciències de l'Alimentació i Gastronomia)

dc.subject

Biomolècules

dc.subject

Biofísica

dc.subject

Dades de recerca

dc.subject

Biomolecules

dc.subject

Biophysics

dc.subject

Research data

dc.title

The need to implement FAIR principles in biomolecular simulations

dc.type

info:eu-repo/semantics/article

dc.type

info:eu-repo/semantics/acceptedVersion

Files in this item

Files	Size	Format	View
There are no files associated with this item.

This item appears in the following Collection(s)

Bioquímica i Biomedicina Molecular [918]

Institut de Recerca Biomèdica (IRB Barcelona) [418]

ISGlobal - Institut de Salut Global de Barcelona [61307]

Nutrició, Ciències de l'Alimentació i Gastronomia [785]