The need to implement FAIR principles in biomolecular simulations

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.

Detalles Bibliográficos
Autores: 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, 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, Orozco López, Modesto
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2025
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/220970
Acceso en línea:https://hdl.handle.net/2445/220970
Access Level:acceso abierto
Palabra clave:Biomolècules
Biofísica
Dades de recerca
Biomolecules
Biophysics
Research data
Descripción
Sumario: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.