Christine M. Bathelt

发表

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

Jeremy N. Harvey, Adrian J. Mulholland, Christine M. Bathelt, 2006, J. Comput. Chem..

Computational sidechain placement and protein mutagenesis with implicit solvent models

Thomas Simonson, Anne Lopes, Georgios Archontis, 2007, Proteins.

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

José-Luis Carreón-Macedo, Jeremy N. Harvey, Adrian J. Mulholland, 2006 .

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

Jeremy N. Harvey, Adrian J. Mulholland, Christine M. Bathelt, 2008, The journal of physical chemistry. A.

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

Lars Ridder, Adrian J Mulholland, Christine M. Bathelt, 2004, Organic & biomolecular chemistry.

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

Christine M. Bathelt, A. Mulholland, J. Harvey, 2003, Journal of the American Chemical Society.

Regioselectivity of CYP2B6: homology modeling, molecular dynamics simulation, docking

Christine M. Bathelt, J. Pleiss, R. Schmid, 2002, Journal of molecular modeling.

Regioselectivity of CYP2B6 : homology modelling, molecular dynamics simulation, docking

Christine M. Bathelt, J. Pleiss, R. Schmid, 2002 .

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

Christine M. Bathelt, J. Harvey, 2006 .

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

Christine M. Bathelt, N. Foloppe, M. D. de Groot, 2013, Journal of the American Chemical Society.

Testing the Coulomb/Accessible Surface Area solvent model for protein stability, ligand binding, and protein design

Thomas Simonson, Najette Amara, Anne Lopes, 2008, BMC Bioinformatics.

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, 2005, Dalton transactions.

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

Adrian J Mulholland, Christine M. Bathelt, Jolanta Zurek, 2005, Journal of the American Chemical Society.