Models for the enzymatically active state of cytochrome p-450
Robert Kirchner
International Journal of Quantum Chemistry, 2009
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Role of Active Site Water Molecules and Substrate Hydroxyl Groups in Oxygen Activation by Cytochrome P450 158A2: A NEW MECHANISM OF PROTON TRANSFER
Markus W Voehler
Journal of Biological Chemistry, 2005
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An Assessment of the Reaction Energetics for Cytochrome P450-Mediated Reactions
Sreedhara Voleti
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Reaction profile of the last step in cytochrome P-450 catalysis revealed by studies of model complexes
Zeev Gross
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S Kedge XAS and DFT Calculations on Cytochrome P450: Covalent and Ionic Contributions to the Cysteine-Fe Bond and Their Contribution to Reactivity
Abhishek Dey
Journal of The American Chemical Society, 2009
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QM/MM study of mechanisms for compound I formation in the catalytic cycle of cytochrome P450cam
Jingjing Zheng
Journal of the American …, 2006
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A systematic account on aromatic hydroxylation by a cytochrome P450 model Compound I: A low-pressure mass spectrometry and computational study
Alex Balan
Chemistry (Weinheim an der Bergstrasse, Germany), 2016
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What Factors Affect the Regioselectivity of Oxidation by Cytochrome P450? A DFT Study of Allylic Hydroxylation and Double Bond Epoxidation in a Model Reaction
Pankaz Sharma
Journal of The American Chemical Society, 2002
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Protonation of the Hydroperoxo Intermediate of Cytochrome P450 2B4 Is Slower in the Presence of Cytochrome P450 Reductase Than in the Presence of Cytochrome b5
Lucy Waskell
Biochemistry, 2016
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P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations
devesh kumar
Chemical Reviews, 2010
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Structure and function of cytochromes P450:a comparative analysis of three crystal structures
Ravi Kurumbail
Structure, 1995
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The Performance of Different Water Models on the Structure and Function of Cytochrome P450 Enzymes
Vandana Kardam
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Jumpstarting the cytochrome P450 catalytic cycle with a hydrated electron
Huriye Erdogan
Journal of Biological Chemistry
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Hydrogen Atom vs. Hydride Transfer in Cytochrome P450 Oxidations: A Combined Mass Spectrometry and Computational Study
Maria Crestoni
European Journal of Inorganic Chemistry, 2018
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Calculation of the Electronic Structure and Spectra of Model Cytochrome P450 Compound I
Lucy Waskell
Journal of Inorganic Biochemistry, 2001
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One small step for cytochrome P450 in its catalytic cycle, one giant leap for enzymology
Huriye Erdogan
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MECHANISTIC ENZYMOLOGY OF OXYGEN ACTIVATION BY THE CYTOCHROMES P450
Roman Davydov
Drug Metabolism Reviews, 2002
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The High-Valent Compound of Cytochrome P450: The Nature of the Fe−S Bond and the Role of the Thiolate Ligand as an Internal Electron Donor
Sason Shaik
Angewandte Chemie, 2000
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Valence tautomerism in synthetic models of cytochrome P450
Abhishek Dey
Proceedings of the National Academy of Sciences, 2016
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Quantum Mechanical/Molecular Mechanical Calculated Reactivity Networks Reveal How Cytochrome P450cam and Its T252A Mutant Select Their Oxidation Pathways
Sason Shaik
Journal of the American Chemical Society, 2015
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Role of the Proximal Cysteine Hydrogen Bonding Interaction in Cytochrome P450 2B4 Studied by Cryoreduction, Electron Paramagnetic Resonance, and Electron–Nuclear Double Resonance Spectroscopy
Lucy Waskell
Biochemistry, 2016
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Quantum chemical studies for oxidation of morpholine by Cytochrome P450
A. Shaikh, E. Broclawik, Hiromitsu Takaba
Journal of Inorganic Biochemistry, 2009
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A Predictive Pattern of Computed Barriers for C−H Hydroxylation by Compound I of Cytochrome P450
devesh kumar
Journal of the American Chemical Society, 2004
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Kinetic Isotope Effects in Hydroxylation Reactions Effected by Cytochrome P450 Compounds I Implicate Multiple Electrophilic Oxidants for P450-Catalyzed Oxidations
Xin Sheng
Biochemistry, 2009
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Experimental Documentation of the Structural Consequences of Hydrogen-Bonding Interactions to the Proximal Cysteine of a Cytochrome P450
Lucy Waskell
Angewandte Chemie International Edition, 2012
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One oxidant, many pathways: a theoretical perspective of monooxygenation mechanisms by cytochrome P450 enzymes
Devesh Kumar
Journal of Biological Inorganic Chemistry, 2004
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