Objective
Transition metals (TMs) are found in the core of several phenomena such as catalysis, self-assembly and (bio)molecular recognition and are directly involved in a number of diseases that span from cancer to neurodegenerative disorders. The presence of metal ions or metallocofactors in the active site of enzymes remarkably enhances the diversity of functions displayed by these biomolecules. TMs are also basic elements of approved drugs and MRI contrast agents playing a key role in biomolecular recognition. Metals in biology are extremely important but are also extremely complex to characterize and its role in processes such as protein assembly and molecular recognition is still poorly understood. These important biological processes take place in a broad range of time scales that span from ultrafast bond vibrations occurring in femtoseconds to slow conformational changes that require milliseconds to even seconds to be completed. The long-term goal of this project is to understand how and where these interactions occur. In the first goal of this proposal, we aim to develop a novel computational method (extended aMD) based on accelerated molecular dynamics that can be used to gain insights into metal-directed assembly, molecular recognition and biocatalysis at a reasonable computational cost. The second research goal of the proposal is to combine state of the art techniques of electronic structure with the new computational method to gain insight into the TMs-driven assembly, biomolecular recognition and catalysis mechanism of amyloid formation, inhibition and catalytic power. Extended aMD will be a versatile method that in principle will be applicable to describe assembly of large biomolecules. Applications in the field of enzyme design and drug discovery are expected in the long-term. After the execution of this project, the applicant will acquire a wider perspective on the field, as well as reached a position of full independence and professional maturity.
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: https://op.europa.eu/en/web/eu-vocabularies/euroscivoc.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: https://op.europa.eu/en/web/eu-vocabularies/euroscivoc.
- natural sciences biological sciences biochemistry biomolecules proteins proteomics
- natural sciences computer and information sciences computational science
- natural sciences biological sciences biochemistry biomolecules proteins protein folding
- natural sciences chemical sciences catalysis biocatalysis
- natural sciences biological sciences biochemistry biomolecules proteins enzymes
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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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H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions
MAIN PROGRAMME
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H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility
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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.
MSCA-IF-EF-ST - Standard EF
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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) H2020-MSCA-IF-2014
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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.
17004 Girona
Spain
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.