Objective
Our project is centered on an investigation of the properties of the haem group, which is the reactive center (prosthetic group) of the haemoglobin protein. Despite its wide biological importance, no study in the past has been able to elucidate the molecular mechanisms underlying the activity of the most important proteins carrying the haem group. Our study will be performed with a computational method (the CarParrinello scheme) that allows now to treat molecules of the size of the haem group and to investigate the interplay of structural, dynamic and electronic aspects in this molecule. Our main objectives are:
1. We will determine the ground state geometry of the haem group and the relative stability of its 15 different isomers.
2. We will analyze the dependence of the ionic and electronic structure on the oxidation and spin state of the iron atom (this dependence is crucial for the biological activity of the haem group).
3. We will analyze the binding of the haem group with 02 and CO, both for the isolated fragment and in the presence of the histidine F8. Besides the specific results expected from the computation described above, the project will provide experience and preliminary results for more ambitious developments. For example, the study of model proteins carrying the haem group are not far from the present computational capabilities.
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 electrochemistry electrolysis
- natural sciences biological sciences biochemistry biomolecules proteins
- natural sciences computer and information sciences computational science
- natural sciences mathematics pure mathematics geometry
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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.
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.
Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
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Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
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.
Coordinator
70569 STUTTGART
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.