Objective
We aim to demonstrate that state-of-the-art computational methods based on a suitable quantum-mechanics/molecular-mechanics (QM/MM) strategy can be employed to approach a rational design of artificial photomodulable devices incorporating a molecular switch (achiral) or motor (chiral) based on a biomimetic scaffold. More specifically, we will focus on the design of cyclic oligopeptides whose conformation can be changed in response to photoisomerization. The development of improved materials of this type (e.g . featuring a chromophore moiety with shorter and more rigid backbone and a more efficient photoisomerization) will be approached via the mapping of the photochemical reaction path of the system both in the gas-phase and in solution.
This provides detailed information on the way in which the torsional deformation of the motor is coupled with the conformational changes in the oligopeptide chain. The results of the research will be used to plan the lab synthesis and characterization of novel photomodulable peptides than will be carried out through the established collaboration between the host computational lab and the synthesis lab.
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 biological sciences biochemistry biomolecules
- natural sciences chemical sciences physical chemistry photochemistry
- natural sciences computer and information sciences computational science
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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.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
FP6-2002-MOBILITY-5
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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
Italy
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.