Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes von Shaik, Sason, Kumar, Devesh, de Visser, Samuël P, Altun, Ahmet, Thiel, Walter

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Mechanism of Oxidation Reactions Catalyzed by Cytochrome P450 Enzymes von Meunier, Bernard, de Visser, Samuël P, Shaik, Sason

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Two-state reactivity mechanisms of hydroxylation and epoxidation by cytochrome P-450 revealed by theory von Shaik, Sason, de Visser, Samuël P, Ogliaro, François, Schwarz, Helmut, Schröder, Detlef

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Theory Favors a Stepwise Mechanism of Porphyrin Degradation by a Ferric Hydroperoxide Model of the Active Species of Heme Oxygenase von Kumar, Devesh, de Visser, Samuël P., Shaik, Sason

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Radical Clock Substrates, Their C−H Hydroxylation Mechanism by Cytochrome P450, and Other Reactivity Patterns:  What Does Theory Reveal about the Clocks' Behavior? von Kumar, Devesh, de Visser, Samuël P., Sharma, Pankaz K., Cohen, Shimrit, Shaik, Sason

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Computer-Generated High-Valent Iron-Oxo and Manganese-Oxo Species with Polyoxometalate Ligands: How do they Compare with the Iron-Oxo Active Species of Heme Enzymes? von de Visser, Samuël P., Kumar, Devesh, Neumann, Ronny, Shaik, Sason

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Electrophilic Aromatic Chlorination and Haloperoxidation of Chloride Catalyzed by Polyfluorinated Alcohols:  A New Manifestation of Template Catalysis von Ben-Daniel, Revital, de Visser, Samuël P, Shaik, Sason, Neumann, Ronny

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Energy–entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host–guest challenge von Ali, Hafiz Saqib, Chakravorty, Arghya, Kalayan, Jas, de Visser, Samuel P., Henchman, Richard H.

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Fluorinated Alcohols Enable Olefin Epoxidation by H2O2:  Template Catalysis von de Visser, Samuël P, Kaneti, Jose, Neumann, Ronny, Shaik, Sason

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The "Rebound Controversy": An Overview and Theoretical Modeling of the Rebound Step in C−H Hydroxylation by Cytochrome P450 von Shaik, Sason, Cohen, Shimrit, de Visser, Samuël P., Sharma, Pankaz K., Kumar, Devesh, Kozuch, Sebastian, Ogliaro, François, Danovich, David

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The ‘push’ effect of the thiolate ligand in cytochrome P450: a theoretical gauging von Ogliaro, François, de Visser, Samuël P, Shaik, Sason

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A Model “Rebound” Mechanism of Hydroxylation by Cytochrome P450:  Stepwise and Effectively Concerted Pathways, and Their Reactivity Patterns von Ogliaro, François, Harris, Nathan, Cohen, Shimrit, Filatov, Michael, de Visser, Samuël P, Shaik, Sason

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One oxidant, many pathways: a theoretical perspective of monooxygenation mechanisms by cytochrome P450 enzymes von Shaik, Sason, de Visser, Samuël P, Kumar, Devesh

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Hydrogen Bonding Modulates the Selectivity of Enzymatic Oxidation by P450: Chameleon Oxidant Behavior by Compound I von de Visser, Samuël P., Ogliaro, François, Sharma, Pankaz K., Shaik, Sason

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Can a Single Oxidant with Two Spin States Masquerade as Two Different Oxidants? A Study of the Sulfoxidation Mechanism by Cytochrome P450 von Sharma, Pankaz K, de Visser, Samuël P, Shaik, Sason

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Medium Polarization and Hydrogen Bonding Effects on Compound I of Cytochrome P450:  What Kind of a Radical Is It Really? von Ogliaro, François, Cohen, Shimrit, de Visser, Samuël P, Shaik, Sason

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How Does Product Isotope Effect Prove the Operation of a Two-State “Rebound” Mechanism in C−H Hydroxylation by Cytochrome P450? von Kumar, Devesh, de Visser, Samuël P, Shaik, Sason

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Oxygen Economy of Cytochrome P450:  What Is the Origin of the Mixed Functionality as a Dehydrogenase−Oxidase Enzyme Compared with Its Normal Function? von Kumar, Devesh, de Visser, Samuël P, Shaik, Sason

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The Experimentally Elusive Oxidant of Cytochrome P450: A Theoretical "Trapping" Defining More Closely the "Real" Species von Ogliaro, François, de Visser, Samuël P., Cohen, Shimrit, Kaneti, Jose, Shaik, Sason

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Chameleon States: High-Valent Metal-Oxo Species of Cytochrome P450 and Its Ruthenium Analogue von Ogliaro, François, de Visser, Samüel P., Groves, John T., Shaik, Sason

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