Cel Elucidating how enzymes enhance the rate of the reactions that they catalyze is a major goal of contemporary biochemistry and it is an area in which computational and theoretical techniques can make a major contribution. In this regard, the present research project pursues a twofold goal. On one hand, we propose to study the catalytic mechanism of the cAMP-dependent protein kinase whose catalytic subunit is a good prototype for this large family of enzymes. We will use a broad array of computational techniques that include electrostatic calculations, docking analyses, energy optimizations, molecular dynamics simulations and free energy calculations. On the other hand, we will formulate and implement a new computational protocol that efficiently combines different theoretical approaches in a wide scheme. The ultimate goal of this research is to develop a computational tool that would allow scientists with a basic background in molecular modeling to go, as far as they want, in the computational investigation of enzyme catalysis. Dziedzina nauki natural sciencescomputer and information sciencescomputational sciencenatural scienceschemical sciencescatalysisnatural sciencesbiological sciencesbiochemistrybiomoleculesproteinsenzymes Program(-y) FP5-HUMAN POTENTIAL - Programme for research, technological development and demonstration on "Improving the human research potential and the socio-economic knowledge base" (1998-2002) Temat(-y) Data not available Zaproszenie do składania wniosków Data not available System finansowania RGI - Research grants (individual fellowships) Koordynator COMMISSARIAT A L'ENERGIE ATOMIQUE Wkład UE Brak danych Adres Rue Jules Horowitz, 41 38027 GRENOBLE Francja Zobacz na mapie Koszt całkowity Brak danych