Molecular Dynamics for Structure-based Biology

MD4SB is an ambitious, multidisciplinary project designed to enable the integration of Molecular Dynamics (MD)-derived data and associated analysis tools into three major European Research Infrastructures (EU-RIs): Instruct-ERIC, ELIXIR, and EU-OPENSCREEN ERIC. Building upon the technological groundwork laid by the MDDB project (HORIZON-INFRA-2022-DEV-01-01), MD4SB seeks to bridge the gap between molecular simulation and a range of complementary disciplines, including structural biology, pharmaceutical sciences, computational sciences, and omics-based research. By developing a flexible, shared platform tailored to the specific needs of each infrastructure, MD4SB will foster synergy among EU-RIs, expand and diversify their service offerings and strengthen connections between life sciences and AI communities. The platform will be validated through a set of ambitious use cases demonstrating the tangible benefits of the integration. Moreover, the early involvement of major pharmaceutical companies ensures that the developed technology will be rapidly adopted by one of the most active and competitive industrial sectors in Europe.