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The Elusive Oxidant Species of Cytochrome P450 Enzymes: Characterization by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Calculations

Journal of the American Chemical Society, 2002-07, Vol.124 (27), p.8142-8151

2002

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A Model “Rebound” Mechanism of Hydroxylation by Cytochrome P450: Stepwise and Effectively Concerted Pathways, and Their Reactivity Patterns

Journal of the American Chemical Society, 2000-09, Vol.122 (37), p.8977-8989

2000

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Multi-State Epoxidation of Ethene by Cytochrome P450: A Quantum Chemical Study

Journal of the American Chemical Society, 2001-04, Vol.123 (13), p.3037-3047

2001

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Medium Polarization and Hydrogen Bonding Effects on Compound I of Cytochrome P450: What Kind of a Radical Is It Really?

Journal of the American Chemical Society, 2000-12, Vol.122 (51), p.12892-12893

2000

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The Experimentally Elusive Oxidant of Cytochrome P450: A Theoretical "Trapping" Defining More Closely the "Real" Species

Chembiochem : a European journal of chemical biology, 2001-11, Vol.2 (11), p.848-851

2001

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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

Journal of the American Chemical Society, 2002-10, Vol.124 (39), p.11809-11826

2002

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Two-state reactivity mechanisms of hydroxylation and epoxidation by cytochrome P-450 revealed by theory

Current Opinion in Chemical Biology, 2002-10, Vol.6 (5), p.556-567

2002

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Searching for the Second Oxidant in the Catalytic Cycle of Cytochrome P450: A Theoretical Investigation of the Iron(III)-Hydroperoxo Species and Its Epoxidation Pathways

Journal of the American Chemical Society, 2002-03, Vol.124 (11), p.2806-2817

2002

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The "Rebound Controversy": An Overview and Theoretical Modeling of the Rebound Step in C−H Hydroxylation by Cytochrome P450

European journal of inorganic chemistry, 2004-01, Vol.2004 (2), p.207-226

2004

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The ‘push’ effect of the thiolate ligand in cytochrome P450: a theoretical gauging

Journal of inorganic biochemistry, 2002-09, Vol.91 (4), p.554-567

2002

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Hydrogen Bonding Modulates the Selectivity of Enzymatic Oxidation by P450: Chameleon Oxidant Behavior by Compound I

Angewandte Chemie (International ed.), 2002-06, Vol.41 (11), p.1947-1951

2002

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Chameleon States: High-Valent Metal-Oxo Species of Cytochrome P450 and Its Ruthenium Analogue

Angewandte Chemie (International ed.), 2001-08, Vol.40 (15), p.2874-2878

2001

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Is the Ruthenium Analogue of Compound I of Cytochrome P450 an Efficient Oxidant? A Theoretical Investigation of the Methane Hydroxylation Reaction

Journal of the American Chemical Society, 2003-02, Vol.125 (8), p.2291-2300

2003

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Two-State Reactivity in the Rebound Step of Alkane Hydroxylation by Cytochrome P-450: Origins of Free Radicals with Finite Lifetimes

Angewandte Chemie (International ed.), 2000-06, Vol.39 (11), p.2003-2007

2000

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How Does Ethene Inactivate Cytochrome P450 En Route to Its Epoxidation? A Density Functional Study

Angewandte Chemie (International ed.), 2001-08, Vol.40 (15), p.2871-2874

2001

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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

Angewandte Chemie (International ed.), 2000-11, Vol.39 (21), p.3851-3855

2000

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Silynes (RC≡SiR′) and Disilynes (RSi≡SiR′): Why Are Less Bonds Worth Energetically More?

Angewandte Chemie (International ed.), 2001-11, Vol.40 (21), p.4023-4026

2001

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Stereospecific oxidation by compound I of cytochrome P450 does not proceed in a concerted synchronous manner

Chemical communications (Cambridge, England), 2001-11 (22), p.2322-2323

2001

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Alkane Hydroxylation by Cytochrome P450: Is Kinetic Isotope Effect a Reliable Probe of Transition State Structure?

European journal of inorganic chemistry, 2000-12, Vol.2000 (12), p.2455-2458

2000

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Detailed Structural and Theoretical Studies of the Bonding in Edge-Bridged Halide and Oxyhalide Octahedral Niobium and Tantalum Clusters

Inorganic chemistry, 1998-11, Vol.37 (24), p.6199-6207

1998

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A simple approach for improving the hybrid MMVB force field: Application to the photoisomerization of s-cis butadiene

Journal of computational chemistry, 2003-08, Vol.24 (11), p.1357-1363

2003

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What Is the Difference between the Manganese Porphyrin and Corrole Analogues of Cytochrome P450's Compound I?

Chemistry : a European journal, 2001-11, Vol.7 (22), p.4954-4960

2001

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Interpreting the excited states and decay processes of bichromophoric 1-phenyl-1,3-butadiene using CASSCF calculations

Molecular physics, 2006-03, Vol.104 (5-7), p.1017-1032

2006

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Chameleon States: High-Valent Metal-Oxo Species of Cytochrome P450 and Its Ruthenium Analogue

Angewandte Chemie (International ed.), 2001-10, Vol.40 (19), p.3503-3503

2001

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A DFT investigation of the molecular and electronic structures of 19-electron transition-metal sandwich complexes

New journal of chemistry, 2000, Vol.24 (5), p.257-259

2000

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The Elusive Oxidant Species of Cytochrome P450 Enzymes: Characterization by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Calculations

A Model “Rebound” Mechanism of Hydroxylation by Cytochrome P450: Stepwise and Effectively Concerted Pathways, and Their Reactivity Patterns

Multi-State Epoxidation of Ethene by Cytochrome P450: A Quantum Chemical Study

Medium Polarization and Hydrogen Bonding Effects on Compound I of Cytochrome P450: What Kind of a Radical Is It Really?

The Experimentally Elusive Oxidant of Cytochrome P450: A Theoretical "Trapping" Defining More Closely the "Real" Species

What Factors Affect the Regioselectivity of Oxidation by Cytochrome P450? A DFT Study of Allylic Hydroxylation and Double Bond Epoxidation in a Model Reaction

Two-state reactivity mechanisms of hydroxylation and epoxidation by cytochrome P-450 revealed by theory

Searching for the Second Oxidant in the Catalytic Cycle of Cytochrome P450: A Theoretical Investigation of the Iron(III)-Hydroperoxo Species and Its Epoxidation Pathways

The "Rebound Controversy": An Overview and Theoretical Modeling of the Rebound Step in C−H Hydroxylation by Cytochrome P450

The ‘push’ effect of the thiolate ligand in cytochrome P450: a theoretical gauging

Hydrogen Bonding Modulates the Selectivity of Enzymatic Oxidation by P450: Chameleon Oxidant Behavior by Compound I

Chameleon States: High-Valent Metal-Oxo Species of Cytochrome P450 and Its Ruthenium Analogue

Is the Ruthenium Analogue of Compound I of Cytochrome P450 an Efficient Oxidant? A Theoretical Investigation of the Methane Hydroxylation Reaction

Two-State Reactivity in the Rebound Step of Alkane Hydroxylation by Cytochrome P-450: Origins of Free Radicals with Finite Lifetimes

How Does Ethene Inactivate Cytochrome P450 En Route to Its Epoxidation? A Density Functional Study

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

Silynes (RC≡SiR′) and Disilynes (RSi≡SiR′): Why Are Less Bonds Worth Energetically More?

Stereospecific oxidation by compound I of cytochrome P450 does not proceed in a concerted synchronous manner

Alkane Hydroxylation by Cytochrome P450: Is Kinetic Isotope Effect a Reliable Probe of Transition State Structure?

Detailed Structural and Theoretical Studies of the Bonding in Edge-Bridged Halide and Oxyhalide Octahedral Niobium and Tantalum Clusters

A simple approach for improving the hybrid MMVB force field: Application to the photoisomerization of s-cis butadiene

What Is the Difference between the Manganese Porphyrin and Corrole Analogues of Cytochrome P450's Compound I?

Interpreting the excited states and decay processes of bichromophoric 1-phenyl-1,3-butadiene using CASSCF calculations

Chameleon States: High-Valent Metal-Oxo Species of Cytochrome P450 and Its Ruthenium Analogue

A DFT investigation of the molecular and electronic structures of 19-electron transition-metal sandwich complexes

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