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Quantum Mechanics/Molecular Mechanics Modeling of Regioselectivity of Drug Metabolism in Cytochrome P450 2C9
[Image: see text] Cytochrome P450 enzymes (P450s) are important in drug metabolism and have been linked to adverse drug reactions. P450s display broad substrate reactivity, and prediction of metabolites is complex. QM/MM studies of P450 reactivity have provided insight into important details of the...
Autores principales: | Lonsdale, Richard, Houghton, Kerensa T., Żurek, Jolanta, Bathelt, Christine M., Foloppe, Nicolas, de Groot, Marcel J., Harvey, Jeremy N., Mulholland, Adrian J. |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2013
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3670427/ https://www.ncbi.nlm.nih.gov/pubmed/23641937 http://dx.doi.org/10.1021/ja402016p |
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