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

Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/220970

Title:	The need to implement FAIR principles in biomolecular simulations
Author:	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
Keywords:	Biomolècules Biofísica Dades de recerca Biomolecules Biophysics Research data
Issue Date:	2-Apr-2025
Publisher:	Nature Publishing Group
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.
Note:	Versió postprint del document publicat a: https://doi.org/10.1038/s41592-025-02635-0
It is part of:	Nature Methods, 2025, vol. 22, p. 641-645
URI:	https://hdl.handle.net/2445/220970
Related resource:	https://doi.org/10.1038/s41592-025-02635-0
ISSN:	1548-7091
Appears in Collections:	Articles publicats en revistes (Nutrició, Ciències de l'Alimentació i Gastronomia) Articles publicats en revistes (Bioquímica i Biomedicina Molecular) Articles publicats en revistes (Institut de Recerca Biomèdica (IRB Barcelona))

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Document embargat fins el 1-10-2025