Metabolic activation mechanism of 2,2′,3,3′,6,6′-hexachlorobiphenyl (PCB136) by cytochrome P450 2B6: A QM/MM approach
Ledong Zhu, Xinxi Huo, Jie Zhou, Qingzhu Zhang, Wenxing Wang
Topics & Concepts
ElectrophileCYP2B6ChemistryCytochrome P450Active siteComputational chemistryDensity functional theoryStereochemistryMechanism (biology)EnzymeCytochromeBiochemistryCYP1A2CatalysisPhilosophyEpistemologyPharmacogenetics and Drug MetabolismComputational Drug Discovery MethodsAnalytical Chemistry and Chromatography