PMID-sentid Pub_year Sent_text comp_official_name comp_offsetprotein_name organism prot_offset 33158646-0 2021 Computational study on the metabolic activation mechanism of PeCDD by Cytochrome P450 1A1. 1,2,3,7,8-pentachlorodibenzo-p-dioxin 61-66 cytochrome P450 family 1 subfamily A member 1 Homo sapiens 70-89 33158646-2 2021 Here we have applied molecular dynamic simulations (MD), quantum mechanics/molecular mechanics methods (QM/MM) and density functional theory (DFT) to investigate the metabolic activation and transformation of PeCDD catalyzed by CYP1A1. 1,2,3,7,8-pentachlorodibenzo-p-dioxin 209-214 cytochrome P450 family 1 subfamily A member 1 Homo sapiens 228-234