J. Żurek

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. Conformational effects in enzyme catalysis: reaction via a high energy conformation in fatty acid amide hydrolase.

   A. Lodola, M. Mor, J. Żurek, G. Tarzia +3 more

   2007Biophysical Journal78 citations Open access

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4. Testing high-level QM/MM methods for modeling enzyme reactions: acetyl-CoA deprotonation in citrate synthase.

   M. W. van der Kamp, J. Żurek, F. Manby, J. Harvey +1 more

   2010Journal of Physical Chemistry B56 citations

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5. Mechanisms of reaction in cytochrome P450: Hydroxylation of camphor in P450cam.

   J. Żurek, N. Foloppe, J. Harvey, A. Mulholland

   2006Organic and biomolecular chemistry35 citations

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

   K. Ranaghan, D. Shchepanovska, Simon J. Bennie, Narin Lawan +4 more

   2019Journal of Chemical Information and Modeling33 citations Open access

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7. Conformational change and ligand binding in the aristolochene synthase catalytic cycle.

   M. W. van der Kamp, Jitnapa Sirirak, J. Żurek, R. Allemann +1 more

   2013Biochemistry32 citations

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8. QM/MM study on the mechanism of peptide hydrolysis by carboxypeptidase A

   Michelle W. Y. Szeto, J. Mujika, J. Żurek, A. Mulholland +1 more

   200924 citations

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9. MM and QM/MM Modeling of Threonyl-tRNA Synthetase: Model Testing and Simulations

   J. Żurek, Anna L. Bowman, W. Sokalski, A. Mulholland

   200421 citations

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10. Comment on "Molecular dynamics DFT:B3LYP study of guanosinetriphosphate conversion into guanosinemonophosphate upon Mg2+ chelation of alpha and beta phosphate oxygens of the triphosphate tail" by Alexander A. Tulub, Phys. Chem. Chem. Phys., 2006, 8, 2187.

    J. Harvey, J. Żurek, U. Pentikäinen, A. Mulholland

    2006Physical Chemistry, Chemical Physics - PCCP5 citations

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11. Modelling reactivity of threonyl-tRNA synthetase and cytochrome P450 enzymes.

    J. Żurek

    20080 citations

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