Objective Research objectives and content Hemoglobin is one of the most important proteins in the vertebrate organisms playing the fundamental rtle of oxygen carrier. A better knowledge of its structural characteristics at the atomic level for the oxygen binding is essential for the synthesise of artificial blood, on of the central goal of pharmaceutical industry. This research project aims at the full characterisation through theoretical methods of the binding mechanism. The novelty of this project with respect to previous studies will come from the application of novel theoretical hybrid methods that had not been considered before (IMMON) to state of-the-act molecular dynamics calculations. IMMOM, though its combination of quantum mechanics and molecular mechanics ought to improve substancially our knowledge of the rtle played by the oxygen bindingenvironment. This approach will hopefully provide the first accurate description of the atomic movements involved in the fination of each of the four oxygen molecules bound by each protein sub-unit. Training content (objective, benefit and expected impact) This project will offer me the possibility of learning the major theoretical methods and a new one used in chemistry and biochemistry, and to apply them to systems never studied at the atomic level in the bioinorganic. Links with industry / industrial relevance (22) The results of these studies should have an important impact on pharmaceutical industry. Fields of science medical and health sciencesbasic medicinepharmacology and pharmacypharmaceutical drugsnatural sciencesphysical sciencesquantum physicsnatural sciencesbiological sciencesbiochemistrybiomoleculesproteins Programme(s) FP4-TMR - Specific research and technological development programme in the field of the training and mobility of researchers, 1994-1998 Topic(s) 0302 - Post-doctoral research training grants TC05 - Computational Chemistry & Modelling Call for proposal Data not available Funding Scheme RGI - Research grants (individual fellowships) Coordinator AUTONOMOUS UNIVERSITY OF BARCELONA EU contribution No data Address Campus Universitario, Edificio C 08193 BELLATERRA Spain See on map Total cost No data Participants (1) Sort alphabetically Sort by EU Contribution Expand all Collapse all Not available France EU contribution No data Address See on map Total cost No data