Project description
Expanding our understanding of catalytic and molecular processes
Reaction networks underpin virtually all chemical transformations, making a detailed understanding of their structure and underlying mechanisms essential for controlling existing processes and uncovering new reaction pathways across chemistry, materials science and biochemistry. This holds the potential to revolutionise a variety of fields and sectors including sustainability solutions. However, gaining insights into reaction networks requires substantial time and resources. The ERC-funded QCexplore project will develop an unbiased quantum-chemical reaction network exploration method and a fully automated and high-efficiency open-source software framework to build, visualise and interpret reaction networks. QCexplore will utilise a variety of novel techniques and refinement procedures from various fields to allow for high efficiency and exploration in fully controlled, realistic conditions.
Objective
Gaining comprehensive insights into chemical and biochemical reaction networks is crucial for understanding and controlling molecular and catalytic processes; however, unraveling their intricate mechanisms remains a key challenge. QCexplore will provide a generally applicable solution to this challenge by developing an unbiased quantum-chemical reaction network exploration method and a highly efficient, fully automated open-source software framework.
The starting point for these developments is our proof-of-concept approach of a computational hyperreactor introduced in 2024. By integrating reactivity-enhancing concepts – such as external acceleration of system components and elevation of the potential energy surface (hyperdynamics) – with fast, linear-scaling quantum-chemical methods, QCexplore’s framework will enable efficient and unbiased exploration of reaction networks under fully controlled and realistic conditions. The incorporation of novel data mining techniques, along with efficient refinement procedures, will allow for effective navigation and analysis of the reaction network’s data for identifying relevant reaction pathways. In this way, QCexplore overcomes traditional, manual and error-prone approaches to reaction mechanism elucidation.
The performance of QCexplore’s developed framework will be demonstrated by tackling key questions in origins of life research, such as how essential molecular building blocks are formed and combined to create larger aggregates like RNA strands. Further, it will be applied to lay a robust foundation for de novo enzyme design by accurately identifying the key steps in catalytic processes, determining dominant reaction pathways, and uncovering strategies to enhance enzymatic activity and selectivity. The demonstrated versatility of the QCexplore framework is expected to open new avenues for the interplay between theory and experiment.
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 software
- natural sciences biological sciences genetics RNA
- 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-2024-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.
80539 MUNCHEN
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.