The need to implement FAIR principles in biomolecular simulations
计算机科学
作者
Rommie E. Amaro,Johan Åqvist,İvet Bahar,Federica Battistini,Adam Bellaiche,Daniel Beltrán,Philip C. Biggin,Massimiliano Bonomi,Gregory R. Bowman,Richard A. Bryce,Giovanni Bussi,Paolo Carloni,David A. Case,Andrea Cavalli,Chie-En A. Chang,Thomas E. Cheatham,Margaret S. Cheung,Cris Chipot,Lillian T. Chong,Preeti Choudhary
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/)