Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes
Shaik, Sason, Kumar, Devesh, de Visser, Samuël P, Altun, Ahmet, Thiel, Walter
Published in Chemical reviews (01.06.2005)
Published in Chemical reviews (01.06.2005)
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Journal Article
Two-state reactivity mechanisms of hydroxylation and epoxidation by cytochrome P-450 revealed by theory
Shaik, Sason, de Visser, Samuël P, Ogliaro, François, Schwarz, Helmut, Schröder, Detlef
Published in Current Opinion in Chemical Biology (01.10.2002)
Published in Current Opinion in Chemical Biology (01.10.2002)
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Book Review
Journal Article
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?
de Visser, Samuël P., Kumar, Devesh, Neumann, Ronny, Shaik, Sason
Published in Angewandte Chemie (International ed.) (25.10.2004)
Published in Angewandte Chemie (International ed.) (25.10.2004)
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Journal Article
Radical Clock Substrates, Their C−H Hydroxylation Mechanism by Cytochrome P450, and Other Reactivity Patterns: What Does Theory Reveal about the Clocks' Behavior?
Kumar, Devesh, de Visser, Samuël P., Sharma, Pankaz K., Cohen, Shimrit, Shaik, Sason
Published in Journal of the American Chemical Society (18.02.2004)
Published in Journal of the American Chemical Society (18.02.2004)
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Journal Article
Electrophilic Aromatic Chlorination and Haloperoxidation of Chloride Catalyzed by Polyfluorinated Alcohols: A New Manifestation of Template Catalysis
Ben-Daniel, Revital, de Visser, Samuël P, Shaik, Sason, Neumann, Ronny
Published in Journal of the American Chemical Society (08.10.2003)
Published in Journal of the American Chemical Society (08.10.2003)
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Journal Article
Fluorinated Alcohols Enable Olefin Epoxidation by H2O2: Template Catalysis
de Visser, Samuël P, Kaneti, Jose, Neumann, Ronny, Shaik, Sason
Published in Journal of organic chemistry (04.04.2003)
Published in Journal of organic chemistry (04.04.2003)
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Journal Article
Energy–entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host–guest challenge
Ali, Hafiz Saqib, Chakravorty, Arghya, Kalayan, Jas, de Visser, Samuel P., Henchman, Richard H.
Published in Journal of computer-aided molecular design (01.08.2021)
Published in Journal of computer-aided molecular design (01.08.2021)
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Journal Article
The "Rebound Controversy": An Overview and Theoretical Modeling of the Rebound Step in C−H Hydroxylation by Cytochrome P450
Shaik, Sason, Cohen, Shimrit, de Visser, Samuël P., Sharma, Pankaz K., Kumar, Devesh, Kozuch, Sebastian, Ogliaro, François, Danovich, David
Published in European journal of inorganic chemistry (01.01.2004)
Published in European journal of inorganic chemistry (01.01.2004)
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Journal Article
The ‘push’ effect of the thiolate ligand in cytochrome P450: a theoretical gauging
Ogliaro, François, de Visser, Samuël P, Shaik, Sason
Published in Journal of inorganic biochemistry (20.09.2002)
Published in Journal of inorganic biochemistry (20.09.2002)
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Journal Article
A Model “Rebound” Mechanism of Hydroxylation by Cytochrome P450: Stepwise and Effectively Concerted Pathways, and Their Reactivity Patterns
Ogliaro, François, Harris, Nathan, Cohen, Shimrit, Filatov, Michael, de Visser, Samuël P, Shaik, Sason
Published in Journal of the American Chemical Society (20.09.2000)
Published in Journal of the American Chemical Society (20.09.2000)
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Journal Article
The Experimentally Elusive Oxidant of Cytochrome P450: A Theoretical "Trapping" Defining More Closely the "Real" Species
Ogliaro, François, de Visser, Samuël P., Cohen, Shimrit, Kaneti, Jose, Shaik, Sason
Published in Chembiochem : a European journal of chemical biology (05.11.2001)
Published in Chembiochem : a European journal of chemical biology (05.11.2001)
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Journal Article