Objectif 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. Champ scientifique natural scienceschemical sciencesorganic chemistryhydrocarbonsnatural scienceschemical sciencesorganic chemistryalcoholsengineering and technologyindustrial biotechnologybiomaterialsbiofuelsnatural sciencesbiological sciencesbiochemistrybiomoleculesproteinsenzymes Programme(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 Thème(s) MSCA-IF-2016 - Individual Fellowships Appel à propositions H2020-MSCA-IF-2016 Voir d’autres projets de cet appel Régime de financement MSCA-IF-EF-ST - Standard EF Coordinateur THE CHANCELLOR, MASTERS AND SCHOLARS OF THE UNIVERSITY OF OXFORD Contribution nette de l'UE € 183 454,80 Adresse WELLINGTON SQUARE UNIVERSITY OFFICES OX1 2JD Oxford Royaume-Uni Voir sur la carte Région South East (England) Berkshire, Buckinghamshire and Oxfordshire Oxfordshire Type d’activité Higher or Secondary Education Establishments Liens Contacter l’organisation Opens in new window Site web Opens in new window Participation aux programmes de R&I de l'UE Opens in new window Réseau de collaboration HORIZON Opens in new window Coût total € 183 454,80