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