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

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

Frontier Molecular Orbital Contributions to Chlorination versus Hydroxylation Selectivity in the Non-Heme Iron Halogenase SyrB2

(2017) Martin Srnec et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Insights into the unprecedented epoxidation mechanism of fumitremorgin B endoperoxidase (FtmOx1) from Aspergillus fumigatus by QM/MM calculations

(2017) Xiya Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mechanistic insights into dioxygen activation, oxygen atom exchange and substrate epoxidation by AsqJ dioxygenase from quantum mechanical/molecular mechanical calculations

(2017) Xudan Song et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Selective Chlorination of Substrates by the Halogenase SyrB2 Is Controlled by the Protein According to a Combined Quantum Mechanics/Molecular Mechanics and Molecular Dynamics Study

(2016) Jing Huang et al.   ACS Catalysis

The Cambridge Structural Database

(2016) Colin R. Groom et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Structure of the Dioxygenase AsqJ: Mechanistic Insights into a One-Pot Multistep Quinolone Antibiotic Biosynthesis

(2015) Alois Bräuer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Catalytic Mechanisms of Fe(II)- and 2-Oxoglutarate-dependent Oxygenases

(2015) Salette Martinez et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Computations Reveal a Rich Mechanistic Variation of Demethylation of N-Methylated DNA/RNA Nucleotides by FTO

(2015) Binju Wang et al.   ACS Catalysis

Non-Heme Dioxygenase Catalyzes Atypical Oxidations of 6,7-Bicyclic Systems To Form the 6,6-Quinolone Core of Viridicatin-Type Fungal Alkaloids

(2014) Noriyasu Ishikawa et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

(+)-Cyclopenol, a new naturally occurring 7-membered 2,5-dioxopiperazine alkaloid from the fungusPenicillium sclerotiorumendogenous with the Chinese mangroveBruguiera gymnorrhiza

(2014) Jing Li et al.   JOURNAL OF ASIAN NATURAL PRODUCTS RESEARCH

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

(2013) Daniel R. Roe et al.   Journal of Chemical Theory and Computation

Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C–H bond activation by non-heme iron(iv)–oxo cores

(2013) Shengfa Ye et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Parallel and Competitive Pathways for Substrate Desaturation, Hydroxylation, and Radical Rearrangement by the Non-heme Diiron Hydroxylase AlkB

(2012) Harriet L. R. Cooper et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

 -Frontier molecular orbitals in S = 2 ferryl species and elucidation of their contributions to reactivity

(2012) M. Srnec et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Modeling C–H Abstraction Reactivity of Nonheme Fe(IV)O Oxidants with Alkanes: What Role Do Counter Ions Play?

(2011) Deepa Janardanan et al.   Journal of Physical Chemistry Letters

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

Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)-Oxo Complexes

(2010) Caiyun Geng et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Manganese Catalysts for C−H Activation: An Experimental/Theoretical Study Identifies the Stereoelectronic Factor That Controls the Switch between Hydroxylation and Desaturation Pathways

(2010) Jonathan F. Hull et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Does the TauD Enzyme Always Hydroxylate Alkanes, While an Analogous Synthetic Non-Heme Reagent Always Desaturates Them?

(2010) Dandamudi Usharani et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Substrate positioning controls the partition between halogenation and hydroxylation in the aliphatic halogenase, SyrB2

(2009) M. L. Matthews et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The EDTA Complex of Oxidoiron(IV) as Realisation of an Optimal Ligand Environment for High Activity of FeO2+

(2008) Leonardo Bernasconi et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY