Descripción del proyecto
La simulación molecular miles de veces más rápida acelerará la innovación
Los modelos matemáticos nos permiten simular los comportamientos de sistemas complejos y de procesos basados en nuestros conocimientos de las normas químicas y físicas que rigen sus interacciones. En cuanto a los sistemas moleculares en los materiales, los científicos deben valorar muchas propiedades diferentes para cada molécula o átomo individual y, posteriormente, entender cómo aquellas se modifican y modulan las interacciones con millones de otras moléculas. En resumen, los cálculos pueden volverse inabordables en lo relativo al tiempo o la energía. El proyecto EMC2, financiado con fondos europeos, aúna expertos mundiales en matemáticas, química, física e informática para mejorar exponencialmente la eficacia de la simulación molecular, al apoyar la investigación fundamental y las aplicaciones en campos que van desde la física de la materia condensada hasta la nanotecnología.
Objetivo
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.
Ámbito científico
Palabras clave
Programa(s)
Tema(s)
Régimen de financiación
ERC-SyG - Synergy grantInstitución de acogida
75006 Paris
Francia