The need to implement FAIR principles in biomolecular simulations

/ Authors

Rommie E. Amaro, J. Åqvist, Ivet Bahar, F. Battistini, Adam Bellaiche, Daniel Beltrán, P. Biggin, Massimiliano Bonomi, Gregory R. Bowman, Richard A. Bryce

and 119 more authors

G. Bussi, Paolo Carloni, David A Case, Andrea Cavalli, Chia-en A. Chang, T. Cheatham, Margaret S. Cheung, Christophe Chipot, Lillian T. Chong, Preeti Choudhary, Andrés Cisneros, Cecilia Clementi, Rosana Collepardo-Guevara, P. Coveney, Roberto Covino, D. Crawford, M. D. Peraro, B. L. D. Groot, L. Delemotte, M. Vivo, J. Essex, Franca Fraternali, Jiali Gao, Josep Ll. Gelpí, F. Gervasio, F. González-Nilo, Helmut Grubmüller, M. Guenza, Horacio V. Guzman, Sarah Harris, T. Head‐Gordon, Rigoberto Hernandez, Adam Hospital, Niu Huang, Xuhui Huang, Gerhard Hummer, Javier Iglesias-Fernández, Jan H. Jensen, S. Jha, Wanting Jiao, William L. Jorgensen, S. C. Kamerlin, Syma Khalid, C. Laughton, Michael Levitt, V. Limongelli, Erik Lindahl, K. Lindorff‐Larsen, Sharon M. Loverde, M. Lundborg, Y. Luo, Javier Luque, C. Lynch, Alexander D. MacKerell, A. Magistrato, S. Marrink, Hugh Martin, J. A. McCammon, Kenneth Merz, Vicent Moliner, Adrian J. Mulholland, Sohail Murad, Athi N. Naganathan, S. Nangia, Frank Noé, A. Noy, Julianna Oláh, Megan L. O’Mara, M. Ondrechen, J. Onuchic, A. Onufriev, Sílvia Osuna, Giulia Palermo, A. Panchenko, Sergio Pantano, Carol A Parish, Michele Parrinello, Alberto Pérez, Tomás Pérez-Acle, J. Perilla, Montgomery Pettitt, Adriana Pietropaolo, Jean‐Philip Piquemal, Adolfo B. Poma, M. Praprotnik, M. J. Ramos, Pengyu Ren, Nathalie Reuter, A. Roitberg, E. Rosta, Carme Rovira, Benoit Roux, Ursula Rothlisberger, K. Sanbonmatsu, Tamar Schlick, Alexey K. Shaytan, Carlos Simmerling, Jeremy C. Smith, Yuji Sugita, K. Ṡwiderek, Makoto Taiji, Peng-Chu Tao, P. Tieleman, Irina G. Tikhonova, J. Tirado-Rives, Inaki Tun'on, M. V. D. Kamp, D. Spoel, S. Velankar, Gregory A. Voth, R. Wade, Ariel Warshel, V. Welborn, S. Wetmore, Travis J. Wheeler, Chung F. Wong, Lee Wei Yang, Martin Zacharias, Modesto Orozco

/ 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.

Journal: Nature Methods

DOI: 10.1038/s41592-025-02635-0