A predictive pattern of computed barriers for C-H hydroxylation by compound I of cytochrome P450

Sam P. De Visser; Devesh Kumar; Shimrit Cohen; Ronen Shacham; Sason Shaik

doi:10.1021/ja048528h

A predictive pattern of computed barriers for C-H hydroxylation by compound I of cytochrome P450

Sam P. De Visser, Devesh Kumar, Shimrit Cohen, Ronen Shacham, Sason Shaik

Research output: Contribution to journal › Article › peer-review

Abstract

The communication presents DFT calculations of 10 different C-H hydroxylation barriers by the active species of the enzyme cytochrome P450. The work demonstrates the existence of an excellent barrier-bond energy correlation. The so-obtained equation of the straight line is demonstrated to be useful for predicting barriers of related C-H activation processes, as well as for assessing barrier heights within the protein environment. This facility is demonstrated be estimating the barrier of camphor hydroxylation by P450cam. Copyright © 2004 American Chemical Society.

Original language	English
Pages (from-to)	8362-8363
Number of pages	1
Journal	Journal of the American Chemical Society
Volume	126
Issue number	27
DOIs	https://doi.org/10.1021/ja048528h
Publication status	Published - 14 Jul 2004

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title = "A predictive pattern of computed barriers for C-H hydroxylation by compound I of cytochrome P450",

abstract = "The communication presents DFT calculations of 10 different C-H hydroxylation barriers by the active species of the enzyme cytochrome P450. The work demonstrates the existence of an excellent barrier-bond energy correlation. The so-obtained equation of the straight line is demonstrated to be useful for predicting barriers of related C-H activation processes, as well as for assessing barrier heights within the protein environment. This facility is demonstrated be estimating the barrier of camphor hydroxylation by P450cam. Copyright {\textcopyright} 2004 American Chemical Society.",

author = "{De Visser}, {Sam P.} and Devesh Kumar and Shimrit Cohen and Ronen Shacham and Sason Shaik",

year = "2004",

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journal = "Journal of the American Chemical Society",

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T1 - A predictive pattern of computed barriers for C-H hydroxylation by compound I of cytochrome P450

AU - De Visser, Sam P.

AU - Kumar, Devesh

AU - Cohen, Shimrit

AU - Shacham, Ronen

AU - Shaik, Sason

PY - 2004/7/14

Y1 - 2004/7/14

N2 - The communication presents DFT calculations of 10 different C-H hydroxylation barriers by the active species of the enzyme cytochrome P450. The work demonstrates the existence of an excellent barrier-bond energy correlation. The so-obtained equation of the straight line is demonstrated to be useful for predicting barriers of related C-H activation processes, as well as for assessing barrier heights within the protein environment. This facility is demonstrated be estimating the barrier of camphor hydroxylation by P450cam. Copyright © 2004 American Chemical Society.

AB - The communication presents DFT calculations of 10 different C-H hydroxylation barriers by the active species of the enzyme cytochrome P450. The work demonstrates the existence of an excellent barrier-bond energy correlation. The so-obtained equation of the straight line is demonstrated to be useful for predicting barriers of related C-H activation processes, as well as for assessing barrier heights within the protein environment. This facility is demonstrated be estimating the barrier of camphor hydroxylation by P450cam. Copyright © 2004 American Chemical Society.

U2 - 10.1021/ja048528h

DO - 10.1021/ja048528h

M3 - Article

SN - 0002-7863

VL - 126

SP - 8362

EP - 8363

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 27

ER -

A predictive pattern of computed barriers for C-H hydroxylation by compound I of cytochrome P450

Abstract

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