Computational study on the metabolic activation mechanism of PeCDD by Cytochrome P450 1A1
Ledong Zhu, Jie Zhou, Qingzhu Zhang, Yanwei Li, Wenxing Wang
Topics & Concepts
Cytochrome P450Molecular mechanicsChemistryElectrophileKetoneMolecular dynamicsDensity functional theoryComputational chemistryMechanism (biology)EnzymeStereochemistryCytochromeMetabolic pathwayBiochemistryCatalysisOrganic chemistryPhysicsQuantum mechanicsPharmacogenetics and Drug MetabolismAnalytical Chemistry and ChromatographyComputational Drug Discovery Methods