Objective
Understanding molecular structure, reactivity, and dynamics is essential for advancing catalyst design, drug discovery, and sustainable synthesis. Molecular function arises from the interactions between molecules and their surroundings, which involve a wide range of intermolecular interactions. Among these, metal-ligand interactions stand out due to their tunability. These interactions are key in homogeneous catalysts, supramolecular assemblies, and enzymes. However, accurately modelling them in solution remains challenging, particularly for flexible systems or where solvent effects are relevant. machine learning interatomic potentials (MLIPs) offer a promising avenue to surpass current limitations, but their broad applicability is hindered by challenges in representation, training costs, and transferability.
This project introduces transformative approaches for modelling metal complexes in solution, integrating method development, applications, and experimental validation. Specifically, the project will:
1. Develop MLIP training strategies to model metal complexes across diverse environments.
2. Establish quantitative modelling framework to uncover mechanisms of processes such as self-assembly and speciation; aiding the design of novel structures.
3. Explore the origin of catalysis in supramolecular cages using MLIPs and hybrid approaches, guiding the design of novel catalysts with generative models.
4. Extend these frameworks to metal-ligand interactions in biological systems to guide the design of novel inhibitors for antimicrobial resistance (AMR).
This integrative approach will deliver unparalleled precision in modelling metal complexes and enable breakthroughs in catalysis and drug discovery. Experimental validation and interdisciplinary collaboration will ensure impactful outcomes.
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 chemical sciences catalysis
- natural sciences biological sciences biochemistry biomolecules proteins enzymes
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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-COG
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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.
OX1 2JD Oxford
United Kingdom
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.