Objetivo Cytochrome P450 enzymes monitor the metabolism of many drugs and small-molecules, as well as selectively catalyze hydrocarbon substrates for application in biotechnology. Drug-drug interactions are critical to the management of safe and effective pharmaceutical treatments. Thus, it is important to better understand the biological functions and activities of P450 enzymes not only to maximize their clinical significance but also to develop broader application in other fields, such as biofuel. There has been significant investment in computational and theoretical studies of P450 enzymes; however, there remains a need for further dynamical calculations to better explore the involvement of the enzyme active site in competing pathways leading to various products. This project aims to determine the role of P450 enzyme in alcohol and alkene formations, compare and contrast heme and non-heme Fe-containing active sites, and model the effect of enzyme environment, using quantum mechanical calculations and inherent dynamics via quasi-classical simulation. The results from this study will help advance the field of computational modeling and its application in biologically important systems. Ámbito científico natural scienceschemical sciencesorganic chemistryhydrocarbonsnatural scienceschemical sciencesorganic chemistryalcoholsengineering and technologyindustrial biotechnologybiomaterialsbiofuelsnatural sciencesbiological sciencesbiochemistrybiomoleculesproteinsenzymes Programa(s) H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions Main Programme H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility Tema(s) MSCA-IF-2016 - Individual Fellowships Convocatoria de propuestas H2020-MSCA-IF-2016 Consulte otros proyectos de esta convocatoria Régimen de financiación MSCA-IF-EF-ST - Standard EF Coordinador THE CHANCELLOR, MASTERS AND SCHOLARS OF THE UNIVERSITY OF OXFORD Aportación neta de la UEn € 183 454,80 Dirección WELLINGTON SQUARE UNIVERSITY OFFICES OX1 2JD Oxford Reino Unido Ver en el mapa Región South East (England) Berkshire, Buckinghamshire and Oxfordshire Oxfordshire Tipo de actividad Higher or Secondary Education Establishments Enlaces Contactar con la organización Opens in new window Sitio web Opens in new window Participación en los programas de I+D de la UE Opens in new window Red de colaboración de HORIZON Opens in new window Coste total € 183 454,80
