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EMC2

Financiado

Cerrado

Extreme scale Mathematically based Computational Chemistry

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 t... ver más

28/02/2026

SORBONNE UNIVERSIT...

10M€

Presupuesto del proyecto: 10M€

Líder del proyecto

SORBONNE UNIVERSITE No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Fecha límite participación Sin fecha límite de participación.

Ver 6 Participantes

Financiación concedida El organismo H2020 notifico la concesión del proyecto el día 2019-01-15

ERC-2018-SyG: ERC Synergy Grant

I+D

Cerrada hace 7 años

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Información adicional privada

No hay información privada compartida para este proyecto. Habla con el coordinador.

6 Participantes

SORBONNE UNIVERSITE

5.63M€ | Lider

PROYECTOS TECNOLOGICOS DE NA...

INRIA

1.40M€ | Participante

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Duración del proyecto: 85 meses Fecha Inicio: 2019-01-15
Fecha Fin: 2026-02-28

Líder del proyecto

SORBONNE UNIVERSITE No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Presupuesto del proyecto 10M€

Fecha límite de participación Sin fecha límite de participación.

Descripción del proyecto 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.

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