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metabolicomp SIGNED

Computational dynamics studies of drug metabolism by P450 enzymes

Total Cost €

EC-Contrib. €

Partnership

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Outcomes and
results

metabolicomp project word cloud

Explore the words cloud of the metabolicomp project. It provides you a very rough idea of what is the project "metabolicomp" about.

critical interactions functions safe modeling computational dynamical mechanical significance dynamics cytochrome compare substrates catalyze biotechnology enzyme involvement explore monitor pharmaceutical active clinical heme sites fe maximize inherent small model contrast selectively metabolism biological alkene formations quantum alcohol competing effect biologically quasi environment enzymes calculations drugs treatments understand hydrocarbon containing theoretical drug biofuel site simulation molecules p450 investment

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 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.	UK (OXFORD)	coordinator	183˙454.00

Map

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.