09-Oct-2026
Instruct-ERIC is part of the new MDS4B project, which kicked off on 6 October in Barcelona, bringing together 25 partners from eight countries including academic and industrial partners.
MD4SB (Molecular Dynamics for Structure-based Biology) is a new European project funded with €10 million by Horizon Europe and led by IRB Barcelona. It aims to integrate molecular dynamics data and tools into three major European Research Infrastructures: Instruct-ERIC, which specialises in structural biology; ELIXIR, in life sciences data; and EU-OPENSCREEN ERIC, in chemical biology and the screening of compounds with therapeutic potential.
Molecular dynamics allows the simulation of how proteins and other biological molecules move, how they change shape, and how they interact with potential drugs. This information complements static structural images, which capture a single position, much like a photograph.
Instruct's role within the project will be to integrate molecular dynamic data with Instruct's ARIA system and wider structural biology ecosystem, including X-Ray techniques, NMR and Cryo-EM.
Every time a laboratory generates a molecular dynamics simulation, it accumulates several terabytes of data that, in most cases, is never consulted again. This is not because the data lacks value, but rather due to a lack of infrastructure to preserve and share it in a way that allows other groups to reuse it.
The challenge with this type of data is that it is highly complex, difficult to obtain, and requires significant storage and computational capacity, as well as tools that allow it to be shared with other groups. This prevents massive computational efforts from being lost due to an inability to re-analyse them.
MD4SB builds upon the previous work of MDDB (Molecular Dynamics Data Bank), which developed a distributed platform to store and share large volumes of molecular dynamics data following the FAIR principles: data must be Findable, Accessible, Interoperable, and Reusable.
“Now, for the first time on a European scale, MD4SB will integrate this technology into major infrastructures and put it at the service of structural biology, artificial intelligence, and drug discovery,” explains Dr. Modesto Orozco, head of the Molecular Modelling and Bioinformatics laboratory at IRB Barcelona, professor at the University of Barcelona, founder of the biotech company Nostrum Biodiscovery, and coordinator of the MD4SB project.
Find out more about molecular dynamics services at Instruct here.
