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The need to implement FAIR principles in biomolecular simulations
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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.
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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. _Nature Methods_. 2025. Vol. 22, núm. 641-645. [consulta: 28 de desembre de 2025]. ISSN: 1548-7091. [Disponible a: https://hdl.handle.net/2445/220970]