Mechanism of the Dinuclear Iron Enzyme p -Aminobenzoate N-oxygenase from Density Functional Calculations

Dioxygen Activation by Nonheme Diiron Enzymes: Diverse Dioxygen Adducts, High-Valent Intermediates, and Related Model Complexes

(2018) Andrew J. Jasniewski et al.   CHEMICAL REVIEWS

Convergent Theoretical Prediction of Reactive Oxidant Structures in Diiron Arylamine Oxygenases AurF and CmlI: Peroxo or Hydroperoxo?

(2017) Chao Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Peroxide Activation for Electrophilic Reactivity by the Binuclear Non-heme Iron Enzyme AurF

(2017) Kiyoung Park et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism of Organophosphonate Catabolism by Diiron Oxygenase PhnZ: A Third Iron-Mediated O–O Activation Scenario in Nature

(2017) Chongyang Zhao et al.   ACS Catalysis

Understanding the Catalytic Mechanism of Xanthosine Methyltransferase in Caffeine Biosynthesis from QM/MM Molecular Dynamics and Free Energy Simulations

(2016) Ping Qian et al.   Journal of Chemical Information and Modeling

Calculated Mechanism of Cyanobacterial Aldehyde-Deformylating Oxygenase: Asymmetric Aldehyde Activation by a Symmetric Diiron Cofactor

(2016) Chao Wang et al.   Journal of Physical Chemistry Letters

Mechanism for Six-Electron Aryl-N-Oxygenation by the Non-Heme Diiron Enzyme CmlI

(2016) Anna J. Komor et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Pathways for Arene Oxidation in Non-Heme Diiron Enzymes: Lessons from Computational Studies on Benzoyl Coenzyme A Epoxidase

(2016) Tibor András Rokob   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Conversion of Aldehyde to Alkane by a Peroxoiron(III) Complex: A Functional Model for the Cyanobacterial Aldehyde-Deformylating Oxygenase

(2015) Alireza Shokri et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An Unusual Peroxo Intermediate of the Arylamine Oxygenase of the Chloramphenicol Biosynthetic Pathway

(2015) Thomas M. Makris et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Rapid Reduction of the Diferric-Peroxyhemiacetal Intermediate in Aldehyde-Deformylating Oxygenase by a Cyanobacterial Ferredoxin: Evidence for a Free-Radical Mechanism

(2015) Lauren J. Rajakovich et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Crystal Structure of the Peroxo-diiron(III) Intermediate of Deoxyhypusine Hydroxylase, an Oxygenase Involved in Hypusination

(2015) Zhenggang Han et al.   STRUCTURE

Mechanism and selectivity of the dinuclear iron benzoyl-coenzyme A epoxidase BoxB

(2015) Rong-Zhen Liao et al.   Chemical Science

Which Oxidation State Initiates Dehalogenation in the B12-Dependent Enzyme NpRdhA: CoII, CoI, or Co0?

(2015) Rong-Zhen Liao et al.   ACS Catalysis

Quantum Chemical Studies of Mechanisms for Metalloenzymes

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

QM/MM Free-Energy Simulations of Reaction in Serratia marcescens Chitinase B Reveal the Protonation State of Asp142 and the Critical Role of Tyr214

(2014) Jitrayut Jitonnom et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational electrochemistry: prediction of liquid-phase reduction potentials

(2014) Aleksandr V. Marenich et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Crystal structure of PhnZ in complex with substrate reveals a di-iron oxygenase mechanism for catabolism of organophosphonates

(2014) L. M. van Staalduinen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structure of a Dinuclear Iron Cluster-Containing β-Hydroxylase Active in Antibiotic Biosynthesis

(2013) Thomas M. Makris et al.   BIOCHEMISTRY

Electronic Structure and Chemical Bonding in the OTi–N2 Complexes: A Systematic ab Initio and DFT Study

(2013) Asma Marzouk et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Substrate-Triggered Addition of Dioxygen to the Diferrous Cofactor of Aldehyde-Deformylating Oxygenase to Form a Diferric-Peroxide Intermediate

(2013) Maria E. Pandelia et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cyanobacterial Aldehyde Deformylase Oxygenation of Aldehydes Yields n – 1 Aldehydes and Alcohols in Addition to Alkanes

(2013) Kelly G. Aukema et al.   ACS Catalysis

Structural and Spectroscopic Properties of the Peroxodiferric Intermediate of Ricinus communis Soluble Δ9 Desaturase

(2012) Martin Srnec et al.   INORGANIC CHEMISTRY

Comparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-Dependent Acetylene Hydratase

(2012) Rong-Zhen Liao et al.   Journal of Chemical Theory and Computation

The Catalytic Mechanism of HIV-1 Integrase for DNA 3′-End Processing Established by QM/MM Calculations

(2012) António J. M. Ribeiro et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

CmlI is an N-oxygenase in the biosynthesis of chloramphenicol

(2012) Haige Lu et al.   TETRAHEDRON

Further biochemical studies on aminopyrrolnitrin oxygenase (PrnD)

(2011) Manish Kumar Tiwari et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

A Ribonucleotide Reductase-Like Electron Transfer System in the Nitroaryl-Forming N-Oxygenase AurF

(2011) Alexander Fries et al.   CHEMBIOCHEM

Structure and Mechanism of the Diiron Benzoyl-Coenzyme A Epoxidase BoxB

(2011) Liv J. Rather et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Structural and Functional Studies of the Escherichia coli Phenylacetyl-CoA Monooxygenase Complex

(2011) Andrey M. Grishin et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Oxygen cleavage with manganese and iron in ribonucleotide reductase from Chlamydia trachomatis

(2011) Katarina Roos et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

A comparison of two-electron chemistry performed by the manganese and iron heterodimer and homodimers

(2011) Katarina Roos et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Quantum Chemical Modeling of Enzymatic Reactions: The Case of Decarboxylation

(2011) Rong-Zhen Liao et al.   Journal of Chemical Theory and Computation

Ab Initio QM/MM Free-Energy Studies of Arginine Deiminase Catalysis: The Protonation State of the Cys Nucleophile

(2011) Zhihong Ke et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Conversion of Fatty Aldehydes to Alka(e)nes and Formate by a Cyanobacterial Aldehyde Decarbonylase: Cryptic Redox by an Unusual Dimetal Oxygenase

(2011) Ning Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Remote control of regioselectivity in acyl-acyl carrier protein-desaturases

(2011) J. E. Guy et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

Four-electron oxidation of p-hydroxylaminobenzoate to p-nitrobenzoate by a peroxodiferric complex in AurF from Streptomyces thioluteus

(2010) N. Li et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Density Functional Theory Study of the Manganese-Containing Ribonucleotide Reductase fromChlamydia trachomatis: Why Manganese Is Needed in the Active Complex

(2009) Katarina Roos et al.   BIOCHEMISTRY

Revisiting the Mechanism of Dioxygen Activation in Soluble Methane Monooxygenase fromM. capsulatus(Bath): Evidence for a Multi-Step, Proton-Dependent Reaction Pathway

(2009) Christine E. Tinberg et al.   BIOCHEMISTRY

Dipeptide hydrolysis by the dinuclear zinc enzyme human renal dipeptidase: Mechanistic insights from DFT calculations

(2009) Rong-Zhen Liao et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

Active Site Cysteine Is Protonated in the PAD4 Michaelis Complex: Evidence from Born−Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations

(2009) Zhihong Ke et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Long-Lived, Substrate-Hydroxylating Peroxodiiron(III/III) Intermediate in the Amine Oxygenase, AurF, fromStreptomyces thioluteus

(2009) Victoria Korneeva Korboukh et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Insights into the (Superoxo)Fe(III)Fe(III) Intermediate and Reaction Mechanism ofmyo-Inositol Oxygenase: DFT and ONIOM(DFT:MM) Study

(2009) Hajime Hirao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational Enzymatic Catalysis

(2008) Maria J. Ramos et al.   ACCOUNTS OF CHEMICAL RESEARCH

Theoretical Investigation of the Reaction Mechanism of the Dinuclear Zinc Enzyme Dihydroorotase

(2008) Rong-Zhen Liao et al.   CHEMISTRY-A EUROPEAN JOURNAL

Quantum Chemical Modeling of the Dehalogenation Reaction of Haloalcohol Dehalogenase

(2008) Kathrin H. Hopmann et al.   Journal of Chemical Theory and Computation

Revised Basis Sets for the LANL Effective Core Potentials

(2008) Lindsay E. Roy et al.   Journal of Chemical Theory and Computation

In vitro reconstitution and crystal structure of p-aminobenzoate N-oxygenase (AurF) involved in aureothin biosynthesis

(2008) Y. S. Choi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structural consequences of effector protein complex formation in a diiron hydroxylase

(2008) L. J. Bailey et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA