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Cytochrome P450 Compound I in the Plane–Wave Pseudopotential Framework: GGA Electronic and Geometric Structure of Thiolate–Ligated Iron(IV)–Oxo Porphyrin

The cytochromes P450 constitute a ubiquitous family of metalloenzymes, catalyzing manifold reactions of biological and synthetic importance via a thiolate–ligated iron–oxo (IV) porphyrin radical species denoted Compound I (Cpd I). Experimental investigations have implicated this intermediate in a br...

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Bibliographic Details
Main Authors: Elenewski, Justin E., Hackett, John C
Format: Artigo
Language:Inglês
Published: 2013
Subjects:
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC3711018/
https://ncbi.nlm.nih.gov/pubmed/23670855
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23311
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