The need to implement FAIR principles in biomolecular simulations
Creators: name: Amaro, Rommie
name: Åqvist, Johan
name: Bahar, Ivet
name: Battistini, Federica
name: Bellaiche, Adam
name: Beltran, Daniel
name: Biggin, Philip C.
name: Bonomi, Massimiliano
name: Bowman, Gregory R.
name: Bryce, Richard
name: Bussi, Giovanni
name: Carloni, Paolo
name: Case, David
name: Cavalli, Andrea
name: Chang, Chie-En A.
name: Cheatham, Thomas E.
name: Cheung, Margaret S.
name: Chipot, Cris
name: Chong, Lillian T.
name: Choudhary, Preeti
name: Cisneros, Gerardo Andres
name: Clementi, Cecilia
name: Collepardo-Guevara, Rosana
name: Coveney, Peter
name: Covino, Roberto
name: Crawford, T. Daniel
name: Peraro, Matteo Dal
name: de Groot, Bert
name: Delemotte, Lucie
name: De Vivo, Marco
name: Essex, Jonathan
name: Fraternali, Franca
name: Gao, Jiali
name: Gelpí, Josep Lluís
name: Gervasio, Francesco Luigi
name: Gonzalez-Nilo, Fernando Danilo
name: Grubmüller, Helmut
name: Guenza, Marina
name: Guzman, Horacio V.
name: Harris, Sarah
name: Head-Gordon, Teresa
name: Hernandez, Rigoberto
name: Hospital, Adam
name: Huang, Niu
name: Huang, Xuhui
name: Hummer, Gerhard
name: Iglesias-Fernández, Javier
name: Jensen, Jan H.
name: Jha, Shantenu
name: Jiao, Wanting
name: Jorgensen, William L.
name: Kamerlin, Shina Caroline Lynn
name: Khalid, Syma
name: Laughton, Charles
name: Levitt, Michael
name: Limongelli, Vittorio
name: Lindahl, Erik
name: Lindorff-Larsen, Kresten
name: Loverde, Sharon
name: Lundborg, Magnus
name: Luo, Yun Lyna
name: Luque, Francisco Javier
name: Lynch, Charlotte I.
name: MacKerell, Alexander
name: Magistrato, Alessandra
name: Marrink, Siewert J.
name: Martin, Hugh
name: McCammon, J. Andrew
name: Merz, Kenneth
name: Moliner, Vicent
name: Mulholland, Adrian
name: Murad, Sohail
name: Naganathan, Athi N.
name: Nangia, Shikha
name: Noe, Frank
name: Noy, Agnes
name: Oláh, Julianna
name: O'Mara, Megan
name: Ondrechen, Mary Jo
name: Onuchic, José N.
name: Onufriev, Alexey
name: Osuna, Silvia
name: Panchenko, Anna R.
name: Pantano, Sergio
name: Parish, Carol
name: Parrinello, Michele
name: Perez, Alberto
name: Perez-Acle, Tomas
name: Perilla, Juan R.
name: Pettitt, B. Montgomery
name: Pietropalo, Adriana
name: Piquemal, Jean-Philip
name: Poma, Adolfo
name: Praprotnik, Matej
name: Ramos, Maria J.
name: Ren, Pengyu
name: Reuter, Nathalie
name: Roitberg, Adrian
name: Rosta, Edina
name: Rovira, Carme
name: Roux, Benoit
name: Röthlisberger, Ursula
name: Sanbonmatsu, Karissa Y.
name: Schlick, Tamar
name: Shaytan, Alexey K.
name: Simmerling, Carlos
name: Smith, Jeremy C.
name: Sugita, Yuji
name: Świderek, Katarzyna
name: Taiji, Makoto
name: Tao, Peng
name: Tieleman, D. Peter
name: Tikhonova, Irina G.
name: Tirado-Rives, Julian
name: Tunón, Inaki
name: Van Der Kamp, Marc W.
name: Van der Spoel, David
name: Velankar, Sameer
name: Voth, Gregory A.
name: Wade, Rebecca
name: Warshel, Ariel
name: Welborn, Valerie Vaissier
name: Wetmore, Stacey
name: Wheeler, Travis J.
name: Wong, Chung F.
name: Yang, Lee-Wei
name: Zacharias, Martin
name: Orozco, Modesto
Publisher: name: arXiv
Year: 2024
Subjects: subject: Biomolecules (q-bio.BM)
subject: FOS: Biological sciences
subject: FOS: Biological sciences

description: This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necessity of a collaborative effort to create, establish, and sustain a database that allows findability, accessibility, interoperability, and reusability of molecular dynamics simulation data. Such a development would democratize the field and significantly improve the impact of MD simulations on life science research. This will transform our working paradigm, pushing the field to a new frontier. We invite you to support our initiative at the MDDB community (https://mddbr.eu/community/) Now published as: Amaro, R.E., et al. The need to implement FAIR principles in biomolecular simulations. Nat Methods (2025) https://doi.org/10.1038/s41592-025-02635-0