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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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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Insights into Cytochrome P450 Enzymes Catalyzed Defluorination of Aromatic Fluorides von Zhang, Yi, Mokkawes, Thirakorn, De visser, Samuel p

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Computational Study Into the Oxidative Ring‐Closure Mechanism During the Biosynthesis of Deoxypodophyllotoxin von Hardy, Fintan G., Wong, Henrik P. H., Visser, Sam P.

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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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Computational study into the oxidative ring‐closure mechanism during the biosynthesis of deoxypodophyllotoxin von Hardy, Fintan g, Wong, Henrik p. h, De visser, Samuel p

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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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How do metal ions modulate the rate‐determining electron transfer step in Cytochrome P450 reactions? von Dixit, Vaibhav, Warwicker, Jim, De Visser, Samuel P

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Reactivity Differences of Trigonal Pyramidal Nonheme Iron(IV)‐Oxo and Iron(III)‐Oxo Complexes: Experiment and Theory von Cao, Yuanxin, Valdez-Moreira, Juan A, Hay, Sam, Smith, Jeremy M, De visser, Samuel P

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Underlying Role of Hydrophobic Environments in Tuning Metal Elements for Efficient Enzyme Catalysis von Eom, Hyunuk, Cao, Yuanxin, Kim, Hyunsook, De Visser, Samuel P, Song, Woon Ju

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Defluorination of fluorophenols by a nonheme iron(IV)‐oxo species: observation of a new intermediate along the reaction von Bagha, Umesh Kumar, Yadav, Rolly, Mokkawes, Thirakorn, Satpathy, Jagnyesh Kumar, Kumar, Devesh, Sastri, Chivukula V, De visser, Samuel P

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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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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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