Christine M. Bathelt

Most-cited papers

1. Electronic structure of compound I in human isoforms of cytochrome P450 from QM/MM modeling.

   Christine M. Bathelt, J. Żurek, A. Mulholland, J. Harvey

   2005Journal of the American Chemical Society144 citations

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2. Quantum Mechanics/Molecular Mechanics Modeling of Regioselectivity of Drug Metabolism in Cytochrome P450 2C9

   R. Lonsdale, Kerensa T. Houghton, J. Żurek, Christine M. Bathelt +4 more

   2013Journal of the American Chemical Society142 citations Open access

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3. Aromatic hydroxylation by cytochrome P450: model calculations of mechanism and substituent effects.

   Christine M. Bathelt, L. Ridder, A. Mulholland, J. Harvey

   2003Journal of the American Chemical Society117 citations

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4. Mechanism and structure-reactivity relationships for aromatic hydroxylation by cytochrome P450.

   Christine M. Bathelt, L. Ridder, A. Mulholland, J. Harvey

   2004Organic and biomolecular chemistry96 citations

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5. QM/MM modeling of benzene hydroxylation in human cytochrome P450 2C9.

   Christine M. Bathelt, A. Mulholland, J. Harvey

   2008Journal of Physical Chemistry A95 citations

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6. QM/MM modeling of compound I active species in cytochrome P450, cytochrome C peroxidase, and ascorbate peroxidase

   J. Harvey, Christine M. Bathelt, A. Mulholland

   2006Journal of Computational Chemistry48 citations

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7. QM/MM studies of the electronic structure of the compound I intermediate in cytochrome c peroxidase and ascorbate peroxidase.

   Christine M. Bathelt, A. Mulholland, J. Harvey

   2005Dalton Transactions23 citations

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8. QM and QM/MM studies of selectivity in organic and bioorganic chemistry

   J. Harvey, V. Aggarwal, Christine M. Bathelt, José-Luis Carreón-Macedo +4 more

   20069 citations

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9. Gas-phase proton transfer from dications: Coulombic repulsion between reaction products in C60H2+ + B (B = C3H3N, HCN and CO)

   J. Harvey, Christine M. Bathelt

   20064 citations

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