Project description
Simulating paramagnetic relaxation enhancement
Nearly half of all proteins interact with or coordinate through the use of metal cofactors, which also play a crucial role in oxygen binding, catalysis, electron transfer, structural stabilisation, and, by extension, life. Researching and increasing our understanding of these systems requires highly accurate characterisations of their dynamic properties and coordination chemistry. However, the complex electronic structure of metal centres is challenging to research with standard methods. Supported by the Marie Skłodowska-Curie Actions programme, the PREcise project aims to enable precise simulation and study of paramagnetic relaxation enhancement. The project will develop key novel approaches, frameworks, and synergies to enable the use of spectroscopic techniques and other technologies that can unlock structural and dynamic insights.
Objective
PREcise – Enabling Precise Simulations of Paramagnetic Relaxation Enhancement – addresses a long-standing challenge in structural biology: the quantitative interpretation of Paramagnetic Relaxation Enhancements (PREs) in metalloproteins. Nearly half of all proteins coordinate or interact with metal cofactors, whose roles in electron transfer, catalysis, oxygen binding, and structural stabilization are fundamental to life. Understanding these systems requires accurate characterization of their coordination chemistry and dynamic properties. However, metal centers’ complex electronic structures make them difficult to study with standard structural biology methods. Spectroscopic techniques, particularly paramagnetic NMR, offer unique insights into their local environment, with PREs being among the most sensitive probes. Yet, despite their potential, PREs lack a reliable Quantum Chemistry-based framework for quantitative interpretation, limiting their impact.
PREcise aims to bridge this gap by integrating advanced spin relaxation theory with state-of-the-art quantum chemical calculations to deliver the first predictive, first-principles protocol for nuclear relaxation in open-shell bioinorganic systems. Building on recent methodological advances in the modeling of paramagnetic materials, we will first apply the approach to well-characterized transition metal complexes before scaling to complex biomolecular targets. This synergy between quantum theory, spectroscopy, and coordination chemistry will unlock the structural and dynamic information hidden in PRE data, enabling more accurate models of metalloproteins. The outcomes will pave the way for new insights into bioinorganic function, with potential applications in drug design, bio-inspired catalysis, and materials science.
Fields of science (EuroSciVoc)
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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.
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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.1.2 - Marie Skłodowska-Curie Actions (MSCA)
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Topic(s)
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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-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships
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Call for proposal
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Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) HORIZON-MSCA-2025-PF
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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.
D02 CX56 Dublin
Ireland
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.