Project description
Leveraging catalyst-environment interactions to tune catalyst selectivity
Nature’s ability to create a multitude of chemical reactions with limited tools is remarkable. Enzymes achieve this by relying on their surrounding environment rather than altering their core structures. By contrast, organocatalysis has predominantly focused on modifying catalyst structures while adjusting reaction conditions to compensate. The ERC-funded CATACOM project will boost focus on the dynamic interactions between catalysts and their microenvironments. Researchers will leverage advanced deep learning and experimental organocatalytic methods to uncover the principles behind these interactions. Improved understanding of these molecular dynamics will enable researchers to improve organocatalyst efficiency and selectivity.
Objective
An overlooked aspect in organocatalyst design relates to nature’s ability to produce a multitude of biochemical products using only a limited number of mechanisms and building blocks. Rather than relying on structural modifications of the catalytically active unit, enzymatic structures primarily vary throughout the coordination microenvironment in which the active unit is embedded. This evolutionary structural principle boosts the number of compounds and reactions that can be efficiently realized by a catalytically active structural motif. In contrast, organocatalysis research has predominantly been focused on systematically modifying catalyst structures while relying on optimization of reaction conditions to provide a suitable microenvironment. Inspired by the breadth of reactions catalyzed by non-metal dependent enzymes, CATACOM aims to boost the efficiency of organocatalysts across a broad chemical space by the a-priori design of directed interactions with their microenvironment. This interdisciplinary research proposal has a computational and experimental component focused on: (1) unravelling the molecular design principles that govern dynamic and non-covalent interactions in organocatalysis using advanced deep learning techniques, (2) showcasing the value of our approach by studying organocatalytic reactions that present ongoing challenges in both efficiency and selectivity. Akin to the remarkable understanding being generated for enzymatic microenvironments, we will construct a representation of the three-dimensional structure formed through the interactions between organocatalytic reaction components by leveraging data on chemical interactions enshrouded in large structural databases. This structural understanding will revolutionize the design of organocatalytic systems by providing strong predictive power and will garner fundamental insight on dynamic and non-covalent interactions with implication across the chemical sciences.
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 computer and information sciences databases
- natural sciences chemical sciences catalysis
- natural sciences biological sciences biochemistry biomolecules proteins enzymes
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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)
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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)
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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.
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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
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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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84105 Beer Sheva
Israel
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