A new scientific initiative has been launched in Europe to support drug development and the study of biological molecules. The Molecular Dynamics for Structure-based Biology — MD4SB project aims to make data generated through molecular dynamics simulations more accessible, shareable and reusable.
Coordinated by IRB Barcelona, the project has received €10 million in funding under the Horizon Europe programme. The initiative will integrate molecular dynamics data into major European research infrastructures, supporting research in structural biology, artificial intelligence and drug discovery.
Molecular dynamics simulations allow researchers to study how proteins and other biological molecules move, change shape and interact with potential therapeutic compounds over time. This information is particularly valuable for identifying temporary binding sites in proteins, selecting drug targets and optimising new compounds.
As part of the project, Instruct-ERIC for structural biology, ELIXIR for life sciences data and EU-OPENSCREEN ERIC for chemical biology will be connected with some of Europe’s largest supercomputing centres. This collaboration will facilitate the storage, processing and AI-based analysis of large-scale simulation datasets.
Pharmaceutical companies, including Sanofi and Almirall, are also expected to participate in the project as partners. If successfully implemented, the MD4SB initiative could help molecular dynamics become not only a tool used by specialised research groups, but also a widely adopted method in the early stages of drug discovery.
Source: Drug Target Review