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.
Publikationen
2016
2014
2013
2012
2016 |
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Vedat Durmaz | Atomistic Binding Free Energy Estimations for Biological Host–Guest Systems | Doctoral thesis, Freie Universität Berlin, Marcus Weber (Advisor), 2016 |
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2014 |
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Olga Scharkoi, Susanne Esslinger, Roland Becker, Marcus Weber, Irene Nehls | Predicting sites of cytochrome P450-mediated hydroxylation applied to CYP3A4 and hexabromocyclododecane | Molecular Simulation, 2014 |
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2013 |
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Vedat Durmaz, Sebastian Schmidt, Peggy Sabri, Christian Piechotta, Marcus Weber | 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 |
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2012 |
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Vedat Durmaz, Marcus Weber, Roland Becker | 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 |
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