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サイトクロームp450の化合物IによるC-h水酸化のための計算されたバリアの予測パターン

Sam P de Visser1, Devesh Kumar, Shimrit Cohen

  • 1Department of Chemistry and the Lise Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University of Jerusalem, 91904 Jerusalem, Israel.

Journal of the American Chemical Society
|July 9, 2004
PubMed
まとめ

密度関数理論 (DFT) の計算では,C-H結合強度とシトクロームP450酵素の水酸化エネルギーバリアとの間に強い相関関係があることを明らかにしています. この関係は,関連する化学反応の活性化バリアを予測するのに役立ちます.

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