FITMOL
Financiado
Field-Theory Approach to Molecular Interactions
The quantum-mechanical theory of molecular interactions is firmly established, however its applicability to large molecular complexes is hindered by the rather high computational cost of quantum calculations required to achieve hi...
The quantum-mechanical theory of molecular interactions is firmly established, however its applicability to large molecular complexes is hindered by the rather high computational cost of quantum calculations required to achieve high accuracy. We propose a paradigm shift in the modeling and conceptual understanding of electrostatic and electrodynamic molecular interactions in many-particle systems from the perspective of (quantum) field theory. This development is critical to accurately and efficiently model increasingly intricate and functional molecular ensembles with millions of atoms subject to external excitations (static, thermal, and optical fields; variation in the number of particles; and/or arbitrary macroscopic boundary conditions). This molecular size covers a wide range of functional biological systems, including solvated protein/protein and enzyme/DNA complexes. The theoretical developments in this project will concentrate on two main fronts: (WP1) fundamental quantum electrodynamics (QED) theory of molecular interactions based on many-body oscillator Hamiltonians, (WP2) second-quantized field theory (FIT) approach to molecular Hamiltonians for modeling large-scale systems with 10^4-10^6 atoms. The applicability of these challenging developments to realistic molecules will be ensured by: (WP3) implementation of non-local machine learning force fields based on second-quantized matrix Hamiltonians for efficient molecular dynamics simulations of molecular ensembles, (WP4) implementation of QED/FIT methods in an open-source package FITMOL for increasing the accuracy, improving the efficiency, and enhancing the insight that one obtains from quantum-mechanical calculations of large molecules. It is my vision that revealing fundamental mechanisms of functional (bio)molecules with millions of atoms requires a radically new field-theory approach to molecular interactions. Achieving this goal will be the main breakthrough of the FITMOL project.
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Duración del proyecto: 59 meses
Fecha Inicio: 2022-12-01
Fecha Fin: 2027-11-30
Fecha Fin: 2027-11-30
Línea de financiación: concedida
El organismo HORIZON EUROPE notifico la concesión del proyecto el día 2022-12-01
Línea de financiación objetivo
El proyecto se financió a través de la siguiente ayuda:
ERC-2021-ADG:
ERC ADVANCED GRANTS
Cerrada
hace 3 años
Presupuesto
El presupuesto total del proyecto asciende a
3M€
Líder del proyecto
UNIVERSITE DU LUXEMBOURG
No se ha especificado una descripción o un objeto social para esta compañía.
Perfil tecnológico
TRL
4-5
Perfil tecnológico
TRL
4-5