The need to implement FAIR principles in biomolecular simulations

Authors:
  • RARommie Amaro
    Rommie Amaro
  • JÅJohan Åqvist
    Johan Åqvist
  • IBIvet Bahar
    Ivet Bahar
  • FBFederica Battistini
    Federica Battistini
  • ABAdam Bellaiche
    Adam Bellaiche
  • DBDaniel Beltran
    Daniel Beltran
  • PBPhilip C. Biggin
    Philip C. Biggin
  • MBMassimiliano Bonomi
    Massimiliano Bonomi
  • GBGregory R. Bowman
    Gregory R. Bowman
  • RBRichard Bryce
    Richard Bryce
  • GBGiovanni Bussi
    Giovanni Bussi
  • PCPaolo Carloni
    Paolo Carloni
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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/) 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