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

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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

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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

Content Provider	PubMed Central
Author	Elenewski, Justin E. Hackett, John C.
Abstract	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 broad spectrum of biophysically interesting phenomena, further augmenting the importance of a Cpd I model system. Ab initio molecular dynamics (AIMD), including Car—Parrinello (CP) and path integral (PI) methods, conjoin electronic structure theory with finite temperature simulation, affording tools most valuable to approach such enzymes. These methods are typically driven by density functional theory (DFT) in a plane–wave pseudopotential framework, however, existing studies of Cpd I have been restricted to localized Gaussian basis sets. The appropriate choice of density functional and pseudopotential for such simulations is accordingly not obvious. To remedy this situation, a systematic benchmarking of thiolate–ligated Cpd I is performed using several generalized gradient approximation (GGA) functionals in the Martins—Troullier and Vanderbilt ultrasoft pseudopotential schemes. The resultant electronic and structural parameters are compared to localized–basis DFT calculations using GGA and hybrid density functionals. The merits and demerits of each scheme are presented in the context of reproducing existing experimental and theoretical results for Cpd I.
Related Links	http://dx.doi.org/10.1002/jcc.23311
Ending Page	1660
Page Count	14
Starting Page	1647
File Format	PDF
ISSN	01928651
e-ISSN	1096987X
Journal	Journal of computational chemistry
Issue Number	19
Volume Number	34
Language	English
Publisher Date	2013-07-15
Access Restriction	Open
Subject Keyword	Chemistry(all) Computational Mathematics Research in Higher Education
Content Type	Text
Resource Type	Article
Subject	Chemistry Computational Mathematics

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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

A GGA+U approach to effective electronic correlations in thiolate-ligated iron-oxo (IV) porphyrin.

A GGA+U approach to effective electronic correlations in thiolate-ligated iron-oxo (IV) porphyrin

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A mononuclear nonheme iron(IV)-oxo complex which is more reactive than cytochrome P450 model compound I

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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

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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

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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