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metabolicomp SIGNED

Computational dynamics studies of drug metabolism by P450 enzymes

Total Cost €

0

EC-Contrib. €

0

Partnership

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Project "metabolicomp" data sheet

The following table provides information about the project.

Coordinator
THE CHANCELLOR, MASTERS AND SCHOLARS OF THE UNIVERSITY OF OXFORD 

Organization address
address: WELLINGTON SQUARE UNIVERSITY OFFICES
city: OXFORD
postcode: OX1 2JD
website: www.ox.ac.uk

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country United Kingdom [UK]
 Total cost 183˙454 €
 EC max contribution 183˙454 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2016
 Funding Scheme MSCA-IF-EF-ST
 Starting year 2017
 Duration (year-month-day) from 2017-06-21   to  2019-06-20

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    THE CHANCELLOR, MASTERS AND SCHOLARS OF THE UNIVERSITY OF OXFORD UK (OXFORD) coordinator 183˙454.00

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 Project objective

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.

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The information about "METABOLICOMP" are provided by the European Opendata Portal: CORDIS opendata.

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