The need to implement FAIR principles in biomolecular simulations

BibTeX

@article{allodium:10.1038/s41592-025-02635-0,
  title = {The need to implement FAIR principles in biomolecular simulations},
  author = {Rommie E. Amaro and Johan Åqvist and Ivet Bahar and Federica Battistini and Adam Bellaiche and Daniel Beltran and Philip C. Biggin and Massimiliano Bonomi and Gregory R. Bowman and Richard A. Bryce and Giovanni Bussi and Paolo Carloni and David A. Case and Andrea Cavalli and Chia-En A. Chang and Thomas E. Cheatham and Margaret S. Cheung and Christophe Chipot and Lillian T. Chong and Preeti Choudhary and G. Andres Cisneros and Cecilia Clementi and Rosana Collepardo-Guevara and Peter Coveney and Roberto Covino and T. Daniel Crawford and Matteo Dal Peraro and Bert L. de Groot and Lucie Delemotte and Marco De Vivo and Jonathan W. Essex and Franca Fraternali and Jiali Gao and Josep Ll. Gelpí and Francesco L. Gervasio and Fernando D. González-Nilo and Helmut Grubmüller and Marina G. Guenza and Horacio V. Guzman and Sarah Harris and Teresa Head-Gordon and Rigoberto Hernandez and Adam Hospital and Niu Huang and Xuhui Huang and Gerhard Hummer and Javier Iglesias-Fernández and Jan H. Jensen and Shantenu Jha and Wanting Jiao and William L. Jorgensen and Shina C. L. Kamerlin and Syma Khalid and Charles Laughton and Michael Levitt and Vittorio Limongelli and Erik Lindahl and Kresten Lindorff-Larsen and Sharon Loverde and Magnus Lundborg and Yun L. Luo and F. Javier Luque and Charlotte I. Lynch and Alexander D. MacKerell and Alessandra Magistrato and Siewert J. Marrink and Hugh Martin and J. Andrew McCammon and Kenneth Merz and Vicent Moliner and Adrian J. Mulholland and Sohail Murad and Athi N. Naganathan and Shikha Nangia and Frank Noe and Agnes Noy and Julianna Oláh and Megan L. O’Mara and Mary Jo Ondrechen and Jose N. Onuchic and Alexey Onufriev and Sílvia Osuna and Giulia Palermo and Anna R. Panchenko and Sergio Pantano and Carol Parish and Michele Parrinello and Alberto Perez and Tomas Perez-Acle and Juan R. Perilla and B. Montgomery Pettitt and Adriana Pietropaolo and Jean-Philip Piquemal and Adolfo B. Poma and Matej Praprotnik and Maria J. Ramos and Pengyu Ren and Nathalie Reuter and Adrian Roitberg and Edina Rosta and Carme Rovira and Benoit Roux and Ursula Rothlisberger and Karissa Y. Sanbonmatsu and Tamar Schlick and Alexey K. Shaytan and Carlos Simmerling and Jeremy C. Smith and Yuji Sugita and Katarzyna Świderek and Makoto Taiji and Peng Tao and D. Peter Tieleman and Irina G. Tikhonova and Julian Tirado-Rives and Iñaki Tuñón and Marc W. van der Kamp and David van der Spoel and Sameer Velankar and Gregory A. Voth and Rebecca Wade and Ariel Warshel and Valerie Vaissier Welborn and Stacey D. Wetmore and Travis J. Wheeler and Chung F. Wong and Lee-Wei Yang and Martin Zacharias and Modesto Orozco},
  year = {2025},
  journal = {Nature Methods},
  doi = {10.1038/s41592-025-02635-0},
  url = {https://doi.org/10.1038/s41592-025-02635-0}
}

RIS

TY  - JOUR
TI  - The need to implement FAIR principles in biomolecular simulations
AU  - Rommie E. Amaro
AU  - Johan Åqvist
AU  - Ivet Bahar
AU  - Federica Battistini
AU  - Adam Bellaiche
AU  - Daniel Beltran
AU  - Philip C. Biggin
AU  - Massimiliano Bonomi
AU  - Gregory R. Bowman
AU  - Richard A. Bryce
AU  - Giovanni Bussi
AU  - Paolo Carloni
AU  - David A. Case
AU  - Andrea Cavalli
AU  - Chia-En A. Chang
AU  - Thomas E. Cheatham
AU  - Margaret S. Cheung
AU  - Christophe Chipot
AU  - Lillian T. Chong
AU  - Preeti Choudhary
AU  - G. Andres Cisneros
AU  - Cecilia Clementi
AU  - Rosana Collepardo-Guevara
AU  - Peter Coveney
AU  - Roberto Covino
AU  - T. Daniel Crawford
AU  - Matteo Dal Peraro
AU  - Bert L. de Groot
AU  - Lucie Delemotte
AU  - Marco De Vivo
AU  - Jonathan W. Essex
AU  - Franca Fraternali
AU  - Jiali Gao
AU  - Josep Ll. Gelpí
AU  - Francesco L. Gervasio
AU  - Fernando D. González-Nilo
AU  - Helmut Grubmüller
AU  - Marina G. Guenza
AU  - Horacio V. Guzman
AU  - Sarah Harris
AU  - Teresa Head-Gordon
AU  - Rigoberto Hernandez
AU  - Adam Hospital
AU  - Niu Huang
AU  - Xuhui Huang
AU  - Gerhard Hummer
AU  - Javier Iglesias-Fernández
AU  - Jan H. Jensen
AU  - Shantenu Jha
AU  - Wanting Jiao
AU  - William L. Jorgensen
AU  - Shina C. L. Kamerlin
AU  - Syma Khalid
AU  - Charles Laughton
AU  - Michael Levitt
AU  - Vittorio Limongelli
AU  - Erik Lindahl
AU  - Kresten Lindorff-Larsen
AU  - Sharon Loverde
AU  - Magnus Lundborg
AU  - Yun L. Luo
AU  - F. Javier Luque
AU  - Charlotte I. Lynch
AU  - Alexander D. MacKerell
AU  - Alessandra Magistrato
AU  - Siewert J. Marrink
AU  - Hugh Martin
AU  - J. Andrew McCammon
AU  - Kenneth Merz
AU  - Vicent Moliner
AU  - Adrian J. Mulholland
AU  - Sohail Murad
AU  - Athi N. Naganathan
AU  - Shikha Nangia
AU  - Frank Noe
AU  - Agnes Noy
AU  - Julianna Oláh
AU  - Megan L. O’Mara
AU  - Mary Jo Ondrechen
AU  - Jose N. Onuchic
AU  - Alexey Onufriev
AU  - Sílvia Osuna
AU  - Giulia Palermo
AU  - Anna R. Panchenko
AU  - Sergio Pantano
AU  - Carol Parish
AU  - Michele Parrinello
AU  - Alberto Perez
AU  - Tomas Perez-Acle
AU  - Juan R. Perilla
AU  - B. Montgomery Pettitt
AU  - Adriana Pietropaolo
AU  - Jean-Philip Piquemal
AU  - Adolfo B. Poma
AU  - Matej Praprotnik
AU  - Maria J. Ramos
AU  - Pengyu Ren
AU  - Nathalie Reuter
AU  - Adrian Roitberg
AU  - Edina Rosta
AU  - Carme Rovira
AU  - Benoit Roux
AU  - Ursula Rothlisberger
AU  - Karissa Y. Sanbonmatsu
AU  - Tamar Schlick
AU  - Alexey K. Shaytan
AU  - Carlos Simmerling
AU  - Jeremy C. Smith
AU  - Yuji Sugita
AU  - Katarzyna Świderek
AU  - Makoto Taiji
AU  - Peng Tao
AU  - D. Peter Tieleman
AU  - Irina G. Tikhonova
AU  - Julian Tirado-Rives
AU  - Iñaki Tuñón
AU  - Marc W. van der Kamp
AU  - David van der Spoel
AU  - Sameer Velankar
AU  - Gregory A. Voth
AU  - Rebecca Wade
AU  - Ariel Warshel
AU  - Valerie Vaissier Welborn
AU  - Stacey D. Wetmore
AU  - Travis J. Wheeler
AU  - Chung F. Wong
AU  - Lee-Wei Yang
AU  - Martin Zacharias
AU  - Modesto Orozco
PY  - 2025
JO  - Nature Methods
DO  - 10.1038/s41592-025-02635-0
UR  - https://doi.org/10.1038/s41592-025-02635-0
ER  - 

APA

Amaro, R. E., Åqvist, J., Bahar, I., Battistini, F., Bellaiche, A., Beltran, D., Biggin, P. C., Bonomi, M., Bowman, G. R., Bryce, R. A., Bussi, G., Carloni, P., Case, D. A., Cavalli, A., Chang, C. A., Cheatham, T. E., Cheung, M. S., Chipot, C., Chong, L. T., Choudhary, P., Cisneros, G. A., Clementi, C., Collepardo-Guevara, R., Coveney, P., Covino, R., Crawford, T. D., Peraro, M. D., Groot, B. L. D., Delemotte, L., Vivo, M. D., Essex, J. W., Fraternali, F., Gao, J., Gelpí, J. L., Gervasio, F. L., González-Nilo, F. D., Grubmüller, H., Guenza, M. G., Guzman, H. V., Harris, S., Head-Gordon, T., Hernandez, R., Hospital, A., Huang, N., Huang, X., Hummer, G., Iglesias-Fernández, J., Jensen, J. H., Jha, S., Jiao, W., Jorgensen, W. L., Kamerlin, S. C. L., Khalid, S., Laughton, C., Levitt, M., Limongelli, V., Lindahl, E., Lindorff-Larsen, K., Loverde, S., Lundborg, M., Luo, Y. L., Luque, F. J., Lynch, C. I., MacKerell, A. D., Magistrato, A., Marrink, S. J., Martin, H., McCammon, J. A., Merz, K., Moliner, V., Mulholland, A. J., Murad, S., Naganathan, A. N., Nangia, S., Noe, F., Noy, A., Oláh, J., O’Mara, M. L., Ondrechen, M. J., Onuchic, J. N., Onufriev, A., Osuna, S., Palermo, G., Panchenko, A. R., Pantano, S., Parish, C., Parrinello, M., Perez, A., Perez-Acle, T., Perilla, J. R., Pettitt, B. M., Pietropaolo, A., Piquemal, J., Poma, A. B., Praprotnik, M., Ramos, M. J., Ren, P., Reuter, N., Roitberg, A., Rosta, E., Rovira, C., Roux, B., Rothlisberger, U., Sanbonmatsu, K. Y., Schlick, T., Shaytan, A. K., Simmerling, C., Smith, J. C., Sugita, Y., Świderek, K., Taiji, M., Tao, P., Tieleman, D. P., Tikhonova, I. G., Tirado-Rives, J., Tuñón, I., Kamp, M. W. V. D., Spoel, D. V. D., Velankar, S., Voth, G. A., Wade, R., Warshel, A., Welborn, V. V., Wetmore, S. D., Wheeler, T. J., Wong, C. F., Yang, L., Zacharias, M., & Orozco, M. (2025). The need to implement FAIR principles in biomolecular simulations. Nature Methods. https://doi.org/10.1038/s41592-025-02635-0