Shimrit Cohen

The Elusive Oxidant Species of Cytochrome P450 Enzymes:  Characterization by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Calculations

Jan Schöneboom, Hai Lin, Nathalie Reuter et al. · Journal of the American Chemical Society · 2002 · 313 citations

Searching for the Second Oxidant in the Catalytic Cycle of Cytochrome P450:  A Theoretical Investigation of the Iron(III)-Hydroperoxo Species and Its Epoxidation Pathways

François Ogliaro, Sam P. de Visser, Shimrit Cohen et al. · Journal of the American Chemical Society · 2002 · 303 citations

Quantum Mechanical/Molecular Mechanical Investigation of the Mechanism of C−H Hydroxylation of Camphor by Cytochrome P450_c_am:  Theory Supports a Two-State Rebound Mechanism

Jan Schöneboom, Shimrit Cohen, Hai Lin et al. · Journal of the American Chemical Society · 2004 · 282 citations

Charmm Force Field, Engineering, Biochemistry +15

A Predictive Pattern of Computed Barriers for C−H Hydroxylation by Compound I of Cytochrome P450

Sam P. de Visser, Devesh Kumar, Shimrit Cohen et al. · Journal of the American Chemical Society · 2004 · 232 citations

The “Rebound Controversy”: An Overview and Theoretical Modeling of the Rebound Step in C−H Hydroxylation by Cytochrome P450

Sason Shaik, Shimrit Cohen, Sam P. de Visser et al. · European Journal of Inorganic Chemistry · 2004 · 169 citations

Abstract C−h Hydroxylation, Molecular Biology, C−h Hydroxylation +17