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Startseite Research Predicting Sites Of Cytochrome P450-Mediated Hydroxylation

Predicting Sites of Cytochrome P450-Mediated Hydroxylation

The cytochromes P450 (CYPs) are the major enzymes involved in drug metabolism and bioactivation. The most important reaction thereby is hydroxylation of CH groups, where the hydrogen is replaced by OH. We develop algorithms and software for predicting which CH groups of the substrate are attacked during the hydroxylation.

Predicting Sites of Cytochrome P450-Mediated Hydroxylation
Group
Computational Molecular Design
Heads
Weber, Marcus, PD Dr.
Becker, Roland, Dr.
Partners
BAM (Roland Becker)
Funding
BAM

Publications

2016
Atomistic Binding Free Energy Estimations for Biological Host–Guest Systems Doctoral thesis, Freie Universität Berlin, Marcus Weber (Advisor), 2016 Vedat Durmaz BibTeX
2014
Predicting sites of cytochrome P450-mediated hydroxylation applied to CYP3A4 and hexabromocyclododecane Molecular Simulation, 2014 Olga Scharkoi, Susanne Esslinger, Roland Becker, Marcus Weber, Irene Nehls BibTeX
DOI
2013
A hands-off linear interaction energy approach to binding mode and affinity estimation of estrogens Journal of Chemical Information and Modeling, 53(10), pp. 2681-2688, 2013 Vedat Durmaz, Sebastian Schmidt, Peggy Sabri, Christian Piechotta, Marcus Weber PDF
BibTeX
2012
How to Simulate Affinities for Host-Guest Systems Lacking Binding Mode Information: application to the liquid chromatographic separation of hexabromocyclododecane stereoisomers Journal of Molecular Modeling, Vol.18, pp. 2399-2408, 2012 Vedat Durmaz, Marcus Weber, Roland Becker BibTeX
DOI