Theoretical study of the hemoglobin co-operative oxygen binding mechanism byquantum mechanical and molecular dynamics calculations

Projektinformationen

ID Finanzhilfevereinbarung: FMBI972056

Startdatum 1 September 1997

Enddatum 31 August 2000

Finanziert unter

• Specific research and technological development programme in the field of the training and mobility of researchers, 1994-1998

Gesamtkosten € 0,00

EU-Beitrag Keine Daten

Koordiniert durch

AUTONOMOUS UNIVERSITY OF BARCELONA
Spain

Ziel

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.

Wissenschaftliches Gebiet

• medical and health sciences › basic medicine › pharmacology and pharmacy › pharmaceutical drugs
• natural sciences › physical sciences › quantum physics
• natural sciences › biological sciences › biochemistry › biomolecules › proteins

Programm/Programme

• FP4-TMR - Specific research and technological development programme in the field of the training and mobility of researchers, 1994-1998

Thema/Themen

• 0302 - Post-doctoral research training grants
• TC05 - Computational Chemistry & Modelling

Aufforderung zur Vorschlagseinreichung

Data not available

Finanzierungsplan

RGI - Research grants (individual fellowships)

Koordinator

AUTONOMOUS UNIVERSITY OF BARCELONA

• EU-Beitrag: Keine Daten
• Adresse: Campus Universitario, Edificio C ; 08193 BELLATERRA ; Spanien
• Gesamtkosten: Keine Daten

Beteiligte (1)

Not available

Frankreich

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• Gesamtkosten: Keine Daten