Objective
After breakthroughs in protein sequencing and structure prediction, the accurate and scalable characterization of biomolecular dynamics and function is the next frontier in molecular biology.
This project aims to transform the simulation of macromolecular systems by developing a general-purpose machine-learned coarse-grained (MLCG) model that enables accurate and efficient molecular dynamics (MD) simulations of large biomolecular complexes over biologically relevant timescales.
While all-atom MD remains fundamental for modeling biomolecular processes, its high computational cost and limited scalability restrict its application to small systems or short simulation timescales. Despite decades of effort, a coarse-grained (CG) approach that matches atomistic accuracy while remaining transferable and predictive is still lacking.
Building on a recent key milestone in MLCG research, this project will advance a physics-informed machine learning framework that learns many-body CG potentials from high-resolution simulations and experimental data. The resulting model will be chemically transferable, physically interpretable, and capable of predicting conformational dynamics, free energy changes, and binding affinities across diverse biomolecular systems.
By integrating statistical physics, graph neural networks, and experimental validation, the project will overcome key limitations of current CG models—such as the treatment of long-range interactions—and demonstrate its power through applications to biomedically relevant systems. Our expertise in MLCG combined with ERC support will enable the focused development and dissemination of a scalable biomolecular modeling framework with broad impact in biophysics and beyond.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- natural sciences biological sciences biochemistry biomolecules proteins
- natural sciences biological sciences biophysics
- natural sciences computer and information sciences artificial intelligence machine learning
- natural sciences biological sciences molecular biology
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Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
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HORIZON.1.1 - European Research Council (ERC)
MAIN PROGRAMME
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Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
HORIZON-ERC - HORIZON ERC Grants
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Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) ERC-2025-ADG
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Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.
14195 Berlin
Germany
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.