The need to implement FAIR principles in biomolecular simulations

2024/07/23 by Rommie Amaro, Johan Åqvist, Ivet Bahar +125 · 3 voices · 1 citation
Biochemistry, Genetics and Molecular Biology · #q-bio.BM

paper · pdf · doi:10.1038/s41592-025-02635-0

arxiv published 2024/07/23 · arxiv updated 2025/04/03

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

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Discussions

• arxiv.org/abs/2407.16584 [bsky, 1 points, 0 comments]
• Yep. It seems that it is not yet fully accessible to everyone. Although I have access, maybe trough my university. Check the Arxiv: arxiv.org/abs/2407.16584 [bsky, 1 points, 0 comments]
• 2407.16584] The need to implement FAIR principles in biomolecular simulations [https://arxiv.org/abs/2407.16584 [bsky, 0 points, 0 comments]

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