The primary goal of the MD4SB (Molecular Dynamics for Structure-based Biology) project is to integrate molecular dynamics data and tools into three major European Research Infrastructures: Instruct-ERIC, ELIXIR, and EU-OPENSCREEN ERIC. Furthermore, it will connect with leading European supercomputing centres to facilitate access and reuse of this information.
Molecular dynamics simulations are crucial for studying the movement, shape changes, and interactions of proteins and other biological molecules over time. This information complements the static structures traditionally used in structural biology. The MD4SB project aims to simplify the access, sharing, and reuse of these data and computational tools, supporting research ranging from fundamental structural biology to artificial intelligence and drug discovery.
The kick-off meeting was opened by Dr. Modesto Orozco, Head of the Molecular Modelling and Bioinformatics Laboratory at IRB Barcelona and coordinator of MD4SB. Throughout the day, partners will address the various project components, including molecular dynamics data repositories, integration with European research infrastructures, innovative drug design, FAIR data principles, validation through scientific use cases, training, and stakeholder engagement.
The programme also includes a perspective from the European Commission and a joint discussion to establish the timeline and objectives for the project's first year. IRB Barcelona, recognised as a Severo Ochoa Centre of Excellence, is a CERCA centre and a member of the Barcelona Institute of Science and Technology (BIST).
