Description du projet
La simulation moléculaire, des milliers de fois plus rapide, va accélérer l’innovation
Les modèles mathématiques nous permettent de simuler le comportement de systèmes et de processus complexes en nous appuyant sur notre connaissance des règles physiques et chimiques qui régissent leurs interactions. Lorsqu’il s’agit de systèmes moléculaires dans les matériaux, les scientifiques doivent prendre en compte de nombreuses propriétés différentes pour chaque atome ou molécule individuelle et ensuite la façon dont celles-ci sont modifiées par, et modulent, les interactions avec des millions d’autres molécules. En bref, les problèmes mathématiques qui se posent peuvent se révéler insolubles du fait du temps et/ou de l’énergie requis. Le projet EMC2, financé par l’UE, réunit des experts mondiaux en mathématiques, chimie, physique et informatique dans le but d’améliorer de manière exponentielle l’efficacité de la simulation moléculaire, en soutenant la recherche fondamentale et les applications dans des domaines allant de la physique de la matière condensée aux nanotechnologies.
Objectif
Molecular simulation has become an instrumental tool in chemistry, condensed matter physics, molecular biology, materials science, and nanosciences. It will allow to propose de novo design of e.g. new drugs or materials provided that the efficiency of underlying software is accelerated by several orders of magnitude.
The ambition of the EMC2 project is to achieve scientific breakthroughs in this field by gathering the expertise of a multidisciplinary community at the interfaces of four disciplines: mathematics, chemistry, physics, and computer science. It is motivated by the twofold observation that, i) building upon our collaborative work, we have recently been able to gain efficiency factors of up to 3 orders of magnitude for polarizable molecular dynamics in solution of multi-million atom systems, but this is not enough since ii) even larger or more complex systems of major practical interest (such as solvated biosystems or molecules with strongly-correlated electrons) are currently mostly intractable in reasonable clock time. The only way to further improve the efficiency of the solvers, while preserving accuracy, is to develop physically and chemically sound models, mathematically certified and numerically efficient algorithms, and implement them in a robust and scalable way on various architectures (from standard academic or industrial clusters to emerging heterogeneous and exascale architectures).
EMC2 has no equivalent in the world: there is nowhere such a critical number of interdisciplinary researchers already collaborating with the required track records to address this challenge. Under the leadership of the 4 PIs, supported by highly recognized teams from three major institutions in the Paris area, EMC2 will develop disruptive methodological approaches and publicly available simulation tools, and apply them to challenging molecular systems. The project will strongly strengthen the local teams and their synergy enabling decisive progress in the field.
Champ scientifique
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Régime de financement
ERC-SyG - Synergy grantInstitution d’accueil
75006 Paris
France