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Amaro RE, Åqvist J, Bahar I, Battistini F, Bellaiche A, Beltran D, Biggin PC, Bonomi M, Bowman GR, Bryce RA, Bussi G, Carloni P, Case DA, Cavalli A, Chang CA, Cheatham TE, Cheung MS, Chipot C, Chong LT, Choudhary P, Cisneros GA, Clementi C, Collepardo-Guevara R, Coveney P, Covino R, Crawford TD, Dal Peraro M, de Groot BL, Delemotte L, De Vivo M, Essex JW, Fraternali F, Gao J, Gelpí JL, Gervasio FL, González-Nilo FD, Grubmüller H, Guenza MG, Guzman HV, Harris S, Head-Gordon T, Hernandez R, Hospital A, Huang N, Huang X, Hummer G, Iglesias-Fernández J, Jensen JH, Jha S, Jiao W, Jorgensen WL, Kamerlin SCL, Khalid S, Laughton C, Levitt M, Limongelli V, Lindahl E, Lindorff-Larsen K, Loverde S, Lundborg M, Luo YL, Luque FJ, Lynch CI, MacKerell AD, Magistrato A, Marrink SJ, Martin H, McCammon JA, Merz K, Moliner V, Mulholland AJ, Murad S, Naganathan AN, Nangia S, Noe F, Noy A, Oláh J, O'Mara ML, Ondrechen MJ, Onuchic JN, Onufriev A, Osuna S, Palermo G, Panchenko AR, Pantano S, Parish C, Parrinello M, Perez A, Perez-Acle T, Perilla JR, Pettitt BM, Pietropaolo A, Piquemal JP, Poma AB, Praprotnik M, Ramos MJ, Ren P, Reuter N, Roitberg A, Rosta E, Rovira C, Roux B, Rothlisberger U, Sanbonmatsu KY, Schlick T, Shaytan AK, Simmerling C, Smith JC, Sugita Y, Świderek K, Taiji M, Tao P, Tieleman DP, Tikhonova IG, Tirado-Rives J, Tuñón I, van der Kamp MW, van der Spoel D, Velankar S, Voth GA, Wade R, Warshel A, Welborn VV, Wetmore SD, Wheeler TJ, Wong CF, Yang LW, Zacharias M, Orozco M
Nat. Methods 22 (4) 641-645 [2025-04-00; online 2025-04-03]
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.
PubMed 40175561
DOI 10.1038/s41592-025-02635-0
Crossref 10.1038/s41592-025-02635-0
mid: NIHMS2081560
pmc: PMC12950262
pii: 10.1038/s41592-025-02635-0