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The need to implement FAIR principles in biomolecular simulations

Authors :
Amaro, Rommie
Åqvist, Johan
Bahar, Ivet
Battistini, Federica
Bellaiche, Adam
Beltran, Daniel
Biggin, Philip C.
Bonomi, Massimiliano
Bowman, Gregory R.
Bryce, Richard
Bussi, Giovanni
Carloni, Paolo
Case, David
Cavalli, Andrea
Chang, Chie-En A.
Cheatham III, Thomas E.
Cheung, Margaret S.
Chipot, Cris
Chong, Lillian T.
Choudhary, Preeti
Cisneros, Gerardo Andres
Clementi, Cecilia
Collepardo-Guevara, Rosana
Coveney, Peter
Covino, Roberto
Crawford, T. Daniel
Peraro, Matteo Dal
de Groot, Bert
Delemotte, Lucie
De Vivo, Marco
Essex, Jonathan
Fraternali, Franca
Gao, Jiali
Gelpí, Josep Lluís
Gervasio, Francesco Luigi
Gonzalez-Nilo, Fernando Danilo
Grubmüller, Helmut
Guenza, Marina
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
Levitt, Michael
Limongelli, Vittorio
Lindahl, Erik
Lindorff-Larsen, Kresten
Loverde, Sharon
Lundborg, Magnus
Luo, Yun Lyna
Luque, Francisco Javier
Lynch, Charlotte I.
MacKerell, Alexander
Magistrato, Alessandra
Marrink, Siewert J.
Martin, Hugh
McCammon, J. Andrew
Merz, Kenneth
Moliner, Vicent
Mulholland, Adrian
Murad, Sohail
Naganathan, Athi N.
Nangia, Shikha
Noe, Frank
Noy, Agnes
Oláh, Julianna
O'Mara, Megan
Ondrechen, Mary Jo
Onuchic, José N.
Onufriev, Alexey
Osuna, Silvia
Panchenko, Anna R.
Pantano, Sergio
Parish, Carol
Parrinello, Michele
Perez, Alberto
Perez-Acle, Tomas
Perilla, Juan R.
Pettitt, B. Montgomery
Pietropalo, Adriana
Piquemal, Jean-Philip
Poma, Adolfo
Praprotnik, Matej
Ramos, Maria J.
Ren, Pengyu
Reuter, Nathalie
Roitberg, Adrian
Rosta, Edina
Rovira, Carme
Roux, Benoit
Röthlisberger, Ursula
Sanbonmatsu, Karissa Y.
Schlick, Tamar
Shaytan, Alexey K.
Simmerling, Carlos
Smith, Jeremy C.
Sugita, Yuji
Świderek, Katarzyna
Taiji, Makoto
Tao, Peng
Tikhonova, Irina G.
Tirado-Rives, Julian
Tunón, Inaki
Van Der Kamp, Marc W.
Van der Spoel, David
Velankar, Sameer
Voth, Gregory A.
Wade, Rebecca
Warshel, Ariel
Welborn, Valerie Vaissier
Wetmore, Stacey
Wong, Chung F.
Yang, Lee-Wei
Zacharias, Martin
Orozco, Modesto
Publication Year :
2024

Abstract

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/)

Details

Database :
arXiv
Publication Type :
Report
Accession number :
edsarx.2407.16584
Document Type :
Working Paper