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一个预测模式的计算障碍的C-h化由化合物I的细胞染色体p450的化合物

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
概括

密度函数理论 (DFT) 的计算显示,细胞染色体P450酶的C-H键强度和基化能量障碍之间存在强烈的相关性. 这种关系有助于预测相关化学反应的激活障碍.

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