How Does Replacement of the Axial Histidine Ligand in Cytochrome c Peroxidase by Nδ-Methyl Histidine Affect Its Properties and Functions? A Computational Study

How do metal ions modulate the rate‐determining electron transfer step in Cytochrome P450 reactions?

(2020) Vaibhav Dixit et al.   CHEMISTRY-A EUROPEAN JOURNAL

Mechanical Insights into the Enzymatic Cleavage of Double C–C Bond in Poly(cis-1,4-isoprene) by the Latex Clearing Protein

(2020) Shiqing Zhang et al.   INORGANIC CHEMISTRY

Catalytic Mechanism of Aromatic Nitration by Cytochrome P450 TxtE: Involvement of a Ferric-Peroxynitrite Intermediate

(2020) Savvas Louka et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Low-Lying Electromeric States in Chloro-Ligated Iron(IV)-Oxo Porphyrin as a Model for Compound I, Studied with Second-Order Perturbation Theory Based on Density Matrix Renormalization Group

(2019) Quan Manh Phung et al.   Journal of Chemical Theory and Computation

Mechanism of Oxidative Activation of Fluorinated Aromatic Compounds by N‐Bridged Diiron‐Phthalocyanine. What determines the reactivity?

(2019) Samuel de Visser et al.   CHEMISTRY-A EUROPEAN JOURNAL

Second‐Coordination Sphere Effects on Selectivity and Specificity of Heme and Nonheme Iron Enzymes

(2019) Sam P. Visser   CHEMISTRY-A EUROPEAN JOURNAL

Oxidative Rearrangement Mechanism of Pentalenolactone F Catalyzed by Cytochrome P450 CYP161C2 (PntM)

(2018) Xiya Wang et al.   INORGANIC CHEMISTRY

A Noncanonical Proximal Heme Ligand Affords an Efficient Peroxidase in a Globin Fold

(2018) Moritz Pott et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Peroxidase Activity of Human Hemoproteins: Keeping the Fire under Control

(2018) Irina Vlasova   MOLECULES

Heme isomers substantially affect heme's electronic structure and function

(2017) Kasper P. Kepp   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

LC-MS/MS suggests that hole hopping in cytochrome c peroxidase protects its heme from oxidative modification by excess H2O2

(2017) Meena Kathiresan et al.   Chemical Science

Simultaneous engineering of an enzyme's entrance tunnel and active site: the case of monoamine oxidase MAO-N

(2017) Guangyue Li et al.   Chemical Science

Active Site Crowding of Cytochrome P450 3A4 as a Strategy To Alter Its Selectivity

(2016) Paolo Schiavini et al.   CHEMBIOCHEM

Design and engineering of artificial oxygen-activating metalloenzymes

(2016) Flavia Nastri et al.   CHEMICAL SOCIETY REVIEWS

Origin of the Regioselective Fatty-Acid Hydroxylation versus Decarboxylation by a Cytochrome P450 Peroxygenase: What Drives the Reaction to Biofuel Production?

(2016) Abayomi S. Faponle et al.   CHEMISTRY-A EUROPEAN JOURNAL

A Systematic Account on Aromatic Hydroxylation by a Cytochrome P450 Model Compound I: A Low-Pressure Mass Spectrometry and Computational Study

(2016) Fabián G. Cantú Reinhard et al.   CHEMISTRY-A EUROPEAN JOURNAL

Substrate Sulfoxidation by an Iron(IV)-Oxo Complex: Benchmarking Computationally Calculated Barrier Heights to Experiment

(2016) Fabián G. Cantú Reinhard et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hydrogen Abstraction of Camphor Catalyzed by Cytochrome P450cam: A QM/MM Study

(2016) Rui Lai et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Chemically Programmed Proximal Ligand Enhances the Catalytic Properties of a Heme Enzyme

(2016) Anthony P. Green et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Singlet versus Triplet Reactivity in an Mn(V)–Oxo Species: Testing Theoretical Predictions Against Experimental Evidence

(2016) Tzuhsiung Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Identification of Mechanism-Based Inactivation in P450-Catalyzed Cyclopropanation Facilitates Engineering of Improved Enzymes

(2016) Hans Renata et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Origin of the Enhanced Reactivity of μ-Nitrido-Bridged Diiron(IV)-Oxo Porphyrinoid Complexes over Cytochrome P450 Compound I

(2016) Matthew G. Quesne et al.   ACS Catalysis

Chloroperoxidase-Catalyzed Epoxidation of Cis-β-Methylstyrene: NH–S Hydrogen Bonds and Proximal Helix Dipole Change the Catalytic Mechanism and Significantly Lower the Reaction Barrier

(2015) Alexander N. Morozov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A comprehensive test set of epoxidation rate constants for iron(iv)–oxo porphyrin cation radical complexes

(2015) Mala A. Sainna et al.   Chemical Science

Heme Enzyme Structure and Function

(2014) Thomas L. Poulos   CHEMICAL REVIEWS

Horseradish peroxidase (HRP) as a tool in green chemistry

(2014) Guido R. Lopes et al.   RSC Advances

Inversion of Enantioselectivity of a Mononuclear Non-Heme Iron(II)-dependent Hydroxylase by Tuning the Interplay of Metal-Center Geometry and Protein Structure

(2013) Sarah M. Pratter et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

How Is a Metabolic Intermediate Formed in the Mechanism-Based Inactivation of Cytochrome P450 by Using 1,1-Dimethylhydrazine: Hydrogen Abstraction or Nitrogen Oxidation?

(2013) Hajime Hirao et al.   CHEMISTRY-A EUROPEAN JOURNAL

Rationalization of the Barrier Height forp-Z-styrene Epoxidation by Iron(IV)-Oxo Porphyrin Cation Radicals with Variable Axial Ligands

(2013) Devesh Kumar et al.   INORGANIC CHEMISTRY

Recent density functional theory model calculations of drug metabolism by cytochrome P450

(2012) Dongmei Li et al.   COORDINATION CHEMISTRY REVIEWS

Catalases versus peroxidases: DFT investigation of H2O2 oxidation in models systems and implications for heme protein engineering

(2012) Pietro Vidossich et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

Pivotal Role of Water in Terminating Enzymatic Function: A Density Functional Theory Study of the Mechanism-Based Inactivation of Cytochromes P450

(2012) Hajime Hirao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of the Axial Ligand on Substrate Sulfoxidation Mediated by Iron(IV)-Oxo Porphyrin Cation Radical Oxidants

(2011) Devesh Kumar et al.   CHEMISTRY-A EUROPEAN JOURNAL

Cytochromes P450: exploiting diversity and enabling application as biocatalysts

(2010) Gideon Grogan   CURRENT OPINION IN CHEMICAL BIOLOGY

On the Role of Water in Peroxidase Catalysis: A Theoretical Investigation of HRP Compound I Formation

(2010) Pietro Vidossich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational Study on Compound I Redox-Active Species in Horseradish Peroxydase Enzyme: Conformational Fluctuations and Solvation Effects

(2010) Costantino Zazza et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Fundamental Reaction Pathways for Cytochrome P450-Catalyzed 5′-Hydroxylation andN-Demethylation of Nicotine

(2010) Dongmei Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Just a Proton: Distinguishing the Two Electronic States of Five-Coordinate High-Spin Iron(II) Porphyrinates with Imidazole/ate Coordination

(2010) Chuanjiang Hu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

What Factors Influence the Rate Constant of Substrate Epoxidation by Compound I of Cytochrome P450 and Analogous Iron(IV)-Oxo Oxidants?

(2010) Devesh Kumar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cytochrome P450 Compound I: Capture, Characterization, and C-H Bond Activation Kinetics

(2010) J. Rittle et al.   SCIENCE

Peroxide-Dependent Formation of a Covalent Link between Trp51 and the Heme in CytochromecPeroxidase†

(2009) Zoi Pipirou et al.   BIOCHEMISTRY

Hydrocarbon Hydroxylation by Cytochrome P450 Enzymes

(2009) Paul R. Ortiz de Montellano   CHEMICAL REVIEWS

P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

(2009) Sason Shaik et al.   CHEMICAL REVIEWS

Compound I in horseradish peroxidase enzyme: Magnetic state assessment by quadratric configuration interaction calculations

(2009) Costantino Zazza et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Essential Role of Proximal Histidine-Asparagine Interaction in Mammalian Peroxidases

(2009) Xavier Carpena et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Effect of Porphyrin Ligands on the Regioselective Dehydrogenation versus Epoxidation of Olefins by Oxoiron(IV) Mimics of Cytochrome P450

(2009) Devesh Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Compound I Reactivity Defines Alkene Oxidation Selectivity in Cytochrome P450cam

(2009) Richard Lonsdale et al.   JOURNAL OF PHYSICAL CHEMISTRY B

How is the Reactivity of Cytochrome P450cam Affected by Thr252X Mutation? A QM/MM Study for X = Serine, Valine, Alanine, Glycine

(2009) Muhannad Altarsha et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Distinct Role of Specific Tryptophans in Facilitating Electron Transfer or as [Fe(IV)=O Trp•] Intermediates in the Peroxidase Reaction of Bulkholderia pseudomallei Catalase-Peroxidase: A Multifrequency EPR Spectroscopy Investigation

(2009) Julie Colin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Trends in Substrate Hydroxylation Reactions by Heme and Nonheme Iron(IV)-Oxo Oxidants Give Correlations between Intrinsic Properties of the Oxidant with Barrier Height

(2009) Sam P. de Visser   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Protonation of the Proximal Histidine Ligand in Heme Peroxidases

(2008) Jimmy Heimdal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Is the Bound Substrate in Nitric Oxide Synthase Protonated or Neutral and What Is the Active Oxidant that Performs Substrate Hydroxylation?

(2008) Sam P. de Visser et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Valence Bond Modeling of Trends in Hydrogen Abstraction Barriers and Transition States of Hydroxylation Reactions Catalyzed by Cytochrome P450 Enzymes

(2008) Sason Shaik et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY