Towards a FAIR Database for Molecular Simulations
Fundaci贸 Institut de Recerca Biom猫dica (IRB BARCELONA)More than 100 experts in molecular simulation, coordinated by IRB Barcelona, have published an article in Nature Methods advocating for a paradigm shift in molecular dynamics data management. The article defends the implementation of the FAIR principles (Findable, Accessible, Interoperable, Reusable) to improve the reproducibility of calculations and facilitate their later use as a source of information on the flexibility of biomacromolecules. Led by Drs. Modesto Orozco and Adam Hospital, the article proposes the establishment of a shared infrastructure for storing and reusing data in the context of the AI revolution.