Objective
X-ray crystallography at ultra-high resolution enables to observe the deformation of the atomic electron densities due to chemical bonding and intermolecular interactions. These can be quantitatively analysed via charge density studies, a mature and dynamic branch of modern crystallography, which provides important chemical information (charges, bond order, nucleophilicity…) on the atoms. For the analysis of the increasing number of protein structures measured at subatomic resolution, LCM3B has developed the program MoPro and a multipolar library describing the electron density of atoms. The laboratory has pioneered in extending these methodologies from small molecules to proteins with the multipolar refinement of crambin and human aldose reductase. The excellent quality diffraction data collected for aldose reductase, an enzyme involved in diabetes complications, will allow further unprecedented analysis of the electron density in alpha-helices and beta-strands. Preliminary results demonstrate the feasibility of the crystallographic refinement as the polypeptide main-chain groups C=O…H-N show significant differences in atoms polarization. These will be quantified experimentally with software MoPro and confirmed by quantum chemical computations. The strong background of the applicant in quantum chemistry will be advantageous to analyse the relationships between atoms polarization, helix macro-dipole and hydrogen bonding geometry and strength in proteins. In the second phase of the project, it is aimed to improve the accuracy of electrostatic interaction energies computed on protein-substrate systems by using a multipolar atom model compared to point charges. The structures of complexes of human aldose reductase with several medicinal inhibitors are determined at high resolution. The electron density will be transferred from our library of multipolar atoms. This will allow analysing the ligands binding strength and the specificity with respect to the proteins.
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 earth and related environmental sciences geology mineralogy crystallography
- natural sciences chemical sciences physical chemistry quantum chemistry
- natural sciences mathematics pure mathematics geometry
- 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.
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.
FP7-PEOPLE-2007-4-2-IIF
See other projects for this call
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
75794 PARIS
France
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.