Molecular dynamics are to molecules what film is to photography. As Matthieu Chavent (LMGM-CBI) explains, “living things are not static” and it is by “observing and analyzing the movements of a molecule, that we can better understand how it works.” This simulation technique can be used to understand molecular phenomena ranging from chemistry to the physics of materials and the development of medicines.
Molecular dynamics, however, faces a challenge: computer simulations enable us to model increasingly complex molecular systems, but require ever greater amounts of energy, necessitating the use of very powerful computers (supercomputers).
What if it were possible to reuse data from molecular dynamics simulations to limit the use of supercomputers? This is the aim of the MDverse project, winner of the “Open Science for Research Data” prize in 2024: to catalog data from molecular dynamics simulations scattered across various open data warehouses, and make them more easily accessible and reusable by the scientific community without going through the supercomputing stage.
The researchers have thus proposed a prototype search engine to explore the data resulting from this work.
The MDverse project will be continued as part of the European LUMEN project, for Linked User-driven Multidisciplinary Exploration Network, officially launched in January 2025 and supported by CNRS at the European Open Science Cloud (EOSC).
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