How Do Electrostatic Perturbations of the Protein Affect the Bifurcation Pathways of Substrate Hydroxylation versus Desaturation in the Nonheme Iron-Dependent Viomycin Biosynthesis Enzyme?

Modeling Enzymatic Enantioselectivity using Quantum Chemical Methodology

(2020) Xiang Sheng et al.   ACS Catalysis

Lignin biodegradation by a cytochrome P450 enzyme: A computational study into syringol activation by GcoA

(2020) Hafiz Saqib Ali et al.   CHEMISTRY-A EUROPEAN JOURNAL

What determines the selectivity of arginine dihydroxylation by the nonheme iron enzyme OrfP?

(2020) Samuel de Visser et al.   CHEMISTRY-A EUROPEAN JOURNAL

Hydroxyl Transfer to Carbon Radicals by Mn(OH) vs Fe(OH) Corrole Complexes

(2020) Daniel C. Cummins 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

How Do Vanadium Chloroperoxidases Generate Hypochlorite from Hydrogen Peroxide and Chloride? A Computational Study

(2020) M. Qadri E. Mubarak et al.   ACS Catalysis

Hydrogen by Deuterium Substitution in an Aldehyde Tunes the Regioselectivity by a Nonheme Manganese(III)-Peroxo Complex.

(2019) Prasenjit Barman et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

TITAN: A Code for Modeling and Generating Electric Fields—Features and Applications to Enzymatic Reactivity

(2019) Thijs Stuyver et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Characterization of a Citrulline 4-Hydroxylase from Nonribosomal Peptide GE81112 Biosynthesis and Engineering of Its Substrate Specificity for the Chemoenzymatic Synthesis of Enduracididine

(2019) Christian R. Zwick et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Can a Mononuclear Iron(III)‐Superoxo Active Site Catalyze the Decarboxylation of Dodecanoic Acid in UndA to Produce Biofuels?

(2019) Yen‐Ting Lin 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

Selective Hydrogen Atom Abstraction from Dihydroflavonol by a Nonheme Iron Center Is the Key Step in the Enzymatic Flavonol Synthesis and Avoids Byproducts

(2019) Sidra Ghafoor et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Insights into the Desaturation of Cyclopeptin and its C3 Epimer Catalyzed by a non-Heme Iron Enzyme: Structural Characterization and Mechanism Elucidation

(2018) Hsuan-Jen Liao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Mechanistic Insight on the Activity and Substrate Selectivity of Nonheme Iron Dioxygenases

(2018) Sam P. de Visser   CHEMICAL RECORD

Structure and reactivity/selectivity control by oriented-external electric fields

(2018) Sason Shaik et al.   CHEMICAL SOCIETY REVIEWS

On how the binding cavity of AsqJ dioxygenase controls the desaturation reaction regioselectivity: a QM/MM study

(2018) Zuzanna Wojdyla et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Two Distinct Mechanisms for C–C Desaturation by Iron(II)- and 2-(Oxo)glutarate-Dependent Oxygenases: Importance of α-Heteroatom Assistance

(2018) Noah P. Dunham et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thermodynamics of Iron(II) and Substrate Binding to the Ethylene-Forming Enzyme

(2018) Mingjie Li et al.   BIOCHEMISTRY

O2 Activation by Nonheme FeII α-Ketoglutarate-Dependent Enzyme Variants: Elucidating the Role of the Facial Triad Carboxylate in FIH

(2018) Shyam R. Iyer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

α-Amine Desaturation of d-Arginine by the Iron(II)- and 2-(Oxo)glutarate-Dependent l-Arginine 3-Hydroxylase, VioC

(2018) Noah P. Dunham et al.   BIOCHEMISTRY

Mechanistic Studies of Fatty Acid Activation by CYP152 Peroxygenases Reveal Unexpected Desaturase Activity

(2018) Mathias Pickl et al.   ACS Catalysis

Does Substrate Positioning Affect the Selectivity and Reactivity in the Hectochlorin Biosynthesis Halogenase?

(2018) Amy Timmins et al.   Frontiers in Chemistry

Dioxygen activation by nonheme iron enzymes with the 2-His-1-carboxylate facial triad that generate high-valent oxoiron oxidants

(2017) Subhasree Kal et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Visualizing the Reaction Cycle in an Iron(II)- and 2-(Oxo)-glutarate-Dependent Hydroxylase

(2017) Andrew J. Mitchell et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Keto–Enol Tautomerization Triggers an Electrophilic Aldehyde Deformylation Reaction by a Nonheme Manganese(III)-Peroxo Complex

(2017) Fabián G. Cantú Reinhard et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structures and Mechanisms of the Non-Heme Fe(II)- and 2-Oxoglutarate-Dependent Ethylene-Forming Enzyme: Substrate Binding Creates a Twist

(2017) Salette Martinez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Sulfoxide Synthase versus Cysteine Dioxygenase Reactivity in a Nonheme Iron Enzyme

(2017) Abayomi S. Faponle et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Understanding How Prolyl-4-hydroxylase Structure Steers a Ferryl Oxidant toward Scission of a Strong C–H Bond

(2017) Amy Timmins et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structural and stereoelectronic insights into oxygenase-catalyzed formation of ethylene from 2-oxoglutarate

(2017) Zhihong Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Mechanistic Insights into the Decoupled Desaturation and Epoxidation Catalyzed by Dioxygenase AsqJ Involved in the Biosynthesis of Quinolone Alkaloids

(2017) Hao Su et al.   ACS Catalysis

Prolyl 4-Hydroxylase: Substrate Isosteres in Which an (E)- or (Z)-Alkene Replaces the Prolyl Peptide Bond

(2016) James D. Vasta et al.   BIOCHEMISTRY

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

Catalytic strategies of the non-heme iron dependent oxygenases and their roles in plant biology

(2016) Mark D White et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

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

Reactivity of an FeIV-Oxo Complex with Protons and Oxidants

(2016) Ethan A. Hill 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

Biosynthesis of the CarbamoylatedD-Gulosamine Moiety of Streptothricins: Involvement of a Guanidino-N-glycosyltransferase and anN-Acetyl-D-gulosamine Deacetylase

(2015) Zhengyan Guo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs

(2015) Matthew G. Quesne et al.   CHEMISTRY-A EUROPEAN JOURNAL

Drug Metabolism by Cytochrome P450 Enzymes: What Distinguishes the Pathways Leading to Substrate Hydroxylation Over Desaturation?

(2015) Li Ji et al.   CHEMISTRY-A EUROPEAN JOURNAL

Quantitative changes in proteins responsible for flavonoid and anthocyanin biosynthesis in strawberry fruit at different ripening stages: A targeted quantitative proteomic investigation employing multiple reaction monitoring

(2015) Jun Song et al.   Journal of Proteomics

Tuning Reactivity and Mechanism in Oxidation Reactions by Mononuclear Nonheme Iron(IV)-Oxo Complexes

(2014) Wonwoo Nam et al.   ACCOUNTS OF CHEMICAL RESEARCH

Synthesis of Mono- and Dihydroxylated Amino Acids with New α-Ketoglutarate-Dependent Dioxygenases: Biocatalytic Oxidation of CH Bonds

(2014) Damien Baud et al.   ChemCatChem

Quantum Chemical Studies of Mechanisms for Metalloenzymes

(2014) Margareta R. A. Blomberg et al.   CHEMICAL REVIEWS

Status of Reactive Non-Heme Metal–Oxygen Intermediates in Chemical and Enzymatic Reactions

(2014) Kallol Ray et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Biosynthesis of natural products containing β-amino acids

(2014) Fumitaka Kudo et al.   NATURAL PRODUCT REPORTS

Computational modelling of oxygenation processes in enzymes and biomimetic model complexes

(2013) Sam P. de Visser et al.   CHEMICAL COMMUNICATIONS

Core Assembly Mechanism of Quinocarcin/SF-1739: Bimodular Complex Nonribosomal Peptide Synthetases for Sequential Mannich-type Reactions

(2013) Tomoshige Hiratsuka et al.   CHEMISTRY & BIOLOGY

A Frontier Orbital Study with ab Initio Molecular Dynamics of the Effects of Solvation on Chemical Reactivity: Solvent-Induced Orbital Control in FeO-Activated Hydroxylation Reactions

(2013) Leonardo Bernasconi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanistic Insights on the ortho-Hydroxylation of Aromatic Compounds by Non-heme Iron Complex: A Computational Case Study on the Comparative Oxidative Ability of Ferric-Hydroperoxo and High-Valent FeIV═O and FeV═O Intermediates

(2013) Azaj Ansari et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Naphthyridinomycin Biosynthesis Revealing the Use of Leader Peptide to Guide Nonribosomal Peptide Assembly

(2013) Jin-Yue Pu et al.   ORGANIC LETTERS

Regulation of flavanone 3-hydroxylase gene involved in the flavonoid biosynthesis pathway in response to UV-B radiation and drought stress in the desert plant, Reaumuria soongorica

(2013) Meiling Liu et al.   PLANT PHYSIOLOGY AND BIOCHEMISTRY

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

(2012) Dongmei Li et al.   COORDINATION CHEMISTRY REVIEWS

Oxoferryl species in mononuclear non-heme iron enzymes: Biosynthesis, properties and reactivity from a theoretical perspective

(2012) Marcus Lundberg et al.   COORDINATION CHEMISTRY REVIEWS

High-valent nonheme iron-oxo complexes: Synthesis, structure, and spectroscopy

(2012) Aidan R. McDonald et al.   COORDINATION CHEMISTRY REVIEWS

1-Aminocyclopropane-1-carboxylic acid oxidase: insight into cofactor binding from experimental and theoretical studies

(2012) Lydie Brisson et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Valence Tautomerism in a High-Valent Manganese–Oxo Porphyrinoid Complex Induced by a Lewis Acid

(2012) Pannee Leeladee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Perferryl FeV–Oxo Nonheme Complexes: Do They Have High-Spin or Low-Spin Ground States?

(2011) Hui Chen et al.   Journal of Chemical Theory and Computation

Theoretical Study on the Mechanism of the Oxygen Activation Process in Cysteine Dioxygenase Enzymes

(2011) Devesh Kumar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Observation of Fe(V)=O using variable-temperature mass spectrometry and its enzyme-like C–H and C=C oxidation reactions

(2011) Irene Prat et al.   Nature Chemistry

Prolyl 4-hydroxylase

(2010) Kelly L. Gorres et al.   CRITICAL REVIEWS IN BIOCHEMISTRY AND MOLECULAR BIOLOGY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Steric Factors Override Thermodynamic Driving Force in Regioselectivity of Proline Hydroxylation by Prolyl-4-hydroxylase Enzymes

(2010) Baharan Karamzadeh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multifunctional flavonoid dioxygenases: Flavonol and anthocyanin biosynthesis in Arabidopsis thaliana L.

(2010) Stefan Martens et al.   PHYTOCHEMISTRY

A Non-Heme Iron-Mediated Chemical Demethylation in DNA and RNA

(2009) Chengqi Yi et al.   ACCOUNTS OF CHEMICAL RESEARCH

Origin of the Correlation of the Rate Constant of Substrate Hydroxylation by Nonheme Iron(IV)-oxo Complexes with the Bond-Dissociation Energy of the CH Bond of the Substrate

(2009) Reza Latifi et al.   CHEMISTRY-A EUROPEAN JOURNAL

Structural basis for the erythro-stereospecificity of the l-arginine oxygenase VioC in viomycin biosynthesis

(2009) Verena Helmetag et al.   FEBS Journal

The Crystal Structure of an Algal Prolyl 4-Hydroxylase Complexed with a Proline-rich Peptide Reveals a Novel Buried Tripeptide Binding Motif

(2009) M. Kristian Koski et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

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

Investigations into Viomycin Biosynthesis by Using Heterologous Production inStreptomyces lividans

(2008) John J. Barkei et al.   CHEMBIOCHEM

Mononuclear non-heme iron enzymes with the 2-His-1-carboxylate facial triad: recent developments in enzymology and modeling studies

(2008) Pieter C. A. Bruijnincx et al.   CHEMICAL SOCIETY REVIEWS

Comparative Quantum Mechanics/Molecular Mechanics (QM/MM) and Density Functional Theory Calculations on the Oxo−Iron Species of Taurine/α-Ketoglutarate Dioxygenase

(2008) Elizabeth Godfrey et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Versatility of biological non-heme Fe(II) centers in oxygen activation reactions

(2008) Elena G Kovaleva et al.   Nature Chemical Biology

Improved pKa calculations through flexibility based sampling of a water-dominated interaction scheme

(2004) Jim Warwicker   PROTEIN SCIENCE