Jolanta Żurek

Electronic Structure of Compound I in Human Isoforms of Cytochrome P450 from QM/MM Modeling

Christine M. Bathelt, Jolanta Żurek, Adrian J. Mulholland et al. · Journal of the American Chemical Society · 2005 · 175 citations

Human Isoforms, Pharmaceutical Chemistry, Chemical Analysis +13

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

Richard Lonsdale, Kerensa T. Houghton, Jolanta Żurek et al. · Journal of the American Chemical Society · 2013 · 147 citations · Full text

Metabolomic Profiling, Secondary Metabolite, Pharmacotherapy +18

Testing High-Level QM/MM Methods for Modeling Enzyme Reactions: Acetyl-CoA Deprotonation in Citrate Synthase

Marc W. van der Kamp, Jolanta Żurek, Frederick R. Manby et al. · The Journal of Physical Chemistry B · 2010 · 65 citations

Engineering, Molecular Biology, Computational Chemistry +20

Mechanisms of reaction in cytochrome P450: hydroxylation of camphor in P450cam

Jolanta Żurek, Nicolas Foloppe, Jeremy N. Harvey et al. · Organic & Biomolecular Chemistry · 2006 · 48 citations

Biosynthesis, Aldo-keto Reductase, Fundamental Nature +15

Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution

Kara E. Ranaghan, Darya Shchepanovska, Simon J. Bennie et al. · Journal of Chemical Information and Modeling · 2019 · 40 citations · Full text

Quantum Mechanics/molecular Mechanics, Engineering, Chemical Analysis +14