The need to implement FAIR principles in biomolecular simulations

Amaro, Rommie E.; Åqvist, Johan; Bahar, Ivet; Battistini, Federica; Bellaiche, 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. Andres; Clementi, Cecilia; Collepardo-Guevara, Rosana; Coveney, Peter; Covino, Roberto; Crawford, T. Daniel; Dal Peraro, Matteo; de Groot, Bert L.; Delemotte, Lucie; De Vivo, Marco; Essex, Jonathan W.; Fraternali, Franca; Gao, Jiali; Gelpí, Josep Ll; Gervasio, Francesco L.; González-Nilo, Fernando D.; Grubmüller, Helmut; Guenza, Marina G.; Guzman, Horacio V.; Harris, Sarah; Head-Gordon, Teresa; Hernandez, Rigoberto; Hospital, Adam; Huang, Niu; Huang, Xuhui; Hummer, Gerhard; Hummer, Gerhard; Iglesias-Fernández, Javier; Jensen, Jan H.; Jha, Shantenu; Jiao, Wanting; Jorgensen, William L.; Kamerlin, Shina C. L.; Khalid, Syma; Laughton, Charles; Levitt, Michael; Limongelli, Vittorio; Lindahl, Erik; Lindorff-Larsen, Kresten; Loverde, Sharon; Lundborg, Magnus; Luo, Yun L.; Luque, F. Javier; Lynch, Charlotte I.; MacKerell, Alexander D.; 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, Agnes; Oláh, Julianna; O'Mara, Megan L.; Ondrechen, Mary Jo; Onuchic, Jose N.; Onufriev, Alexey; Osuna, Sílvia; Palermo, Giulia; Panchenko, Anna R.; Pantano, Sergio; Parish, Carol; Parrinello, Michele; Perez, Alberto; Perez-Acle, Tomas; Perilla, Juan R.; Pettitt, B. Montgomery; Pietropaolo, Adriana; Piquemal, Jean-Philip; Poma, Adolfo B.; Praprotnik, Matej; Ramos, Maria J.; Ren, Pengyu; Reuter, Nathalie; Roitberg, Adrian; Rosta, Edina; Rovira, Carme; Roux, Benoit; Rothlisberger, Ursula; 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; Voth, Gregory A.; Wade, Rebecca; Warshel, Ariel; Welborn, Valerie Vaissier; Wetmore, Stacey D.; Wheeler, Travis J.; Wong, Chung F.; Yang, Lee-Wei; Zacharias, Martin; Orozco, Modesto

doi:10.1038/s41592-025-02635-0

Local TagsRelease HistoryDetailsSummary

The need to implement FAIR principles in biomolecular simulations

Amaro, R. E., Åqvist, J., Bahar, I., Battistini, F., Bellaiche, A., Beltran, D., et al. (2025). The need to implement FAIR principles in biomolecular simulations. Nature Methods. doi:10.1038/s41592-025-02635-0.

Item is Released

show all

Basic

hide

Item Permalink: https://hdl.handle.net/21.11116/0000-0010-FCD8-F Version Permalink: https://hdl.handle.net/21.11116/0000-0010-FCD9-E

Genre: Journal Article

Files

show Files

Locators

show

Creators

hide

Creators:
Amaro, Rommie E., Author
Åqvist, Johan, Author
Bahar, Ivet, Author
Battistini, Federica, Author
Bellaiche, Adam, Author
Beltran, Daniel, Author
Biggin, Philip C., Author
Bonomi, Massimiliano, Author
Bowman, Gregory R., Author
Bryce, Richard A., Author
Bussi, Giovanni, Author
Carloni, Paolo, Author
Case, David A., Author
Cavalli, Andrea, Author
Chang, Chia-En A., Author
Cheatham, Thomas E., Author
Cheung, Margaret S., Author
Chipot, Christophe, Author
Chong, Lillian T., Author
Choudhary, Preeti, Author
more..

Affiliations:
1Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Max Planck Society, ou_2068292
2Institute for Biophysics, Goethe University Frankfurt, Frankfurt am Main, Germany, ou_persistent22

Content

hide

Free keywords: -

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.

Details

hide

Language(s): eng - English

Dates: Date issued: 2025-04-02

Publication Status: Issued

Pages: 5

Publishing info: -

Table of Contents: -

Rev. Type: Peer

Identifiers: DOI: 10.1038/s41592-025-02635-0
BibTex Citekey: amaro_need_2025

Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

hide

Title: Nature Methods

Other : Nat Methods

Source Genre: Journal

Creator(s):

Affiliations:

Publ. Info: New York, NY : Nature Publishing Group

Pages: - Volume / Issue: - Sequence Number: - Start / End Page: - Identifier: ISSN: 1548-7091
CoNE: https://pure.mpg.de/cone/journals/resource/111088195279556