Formation and structure of the ferryl [FeO] intermediate in the non-haem iron halogenase SyrB2: classical and QM/MM modelling agree

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

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

Specific Enzymatic Halogenation-From the Discovery of Halogenated Enzymes to Their Applications In Vitro and In Vivo

(2016) Veit Weichold et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Mono- and binuclear non-heme iron chemistry from a theoretical perspective

(2016) Tibor András Rokob et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Mechanism of O2 Activation by α-Ketoglutarate Dependent Oxygenases Revisited. A Quantum Chemical Study

(2016) Anna Wójcik et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic Structure of the Ferryl Intermediate in the α-Ketoglutarate Dependent Non-Heme Iron Halogenase SyrB2: Contributions to H Atom Abstraction Reactivity

(2016) Martin Srnec et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structural basis for halogenation by iron- and 2-oxo-glutarate-dependent enzyme WelO5

(2016) Andrew J Mitchell et al.   Nature Chemical Biology

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

Halogenase Engineering for the Generation of New Natural Product Analogues

(2015) Stephanie Brown et al.   CHEMBIOCHEM

Experimental Correlation of Substrate Position with Reaction Outcome in the Aliphatic Halogenase, SyrB2

(2015) Ryan J. Martinie et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantum Chemical Studies of Mechanisms for Metalloenzymes

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

Insights into enzymatic halogenation from computational studies

(2014) Hans M. Senn   Frontiers in Chemistry

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Scope and potential of halogenases in biosynthetic applications

(2013) Duncan RM Smith et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Substrate Placement Influences Reactivity in Non-heme Fe(II) Halogenases and Hydroxylases

(2013) Heather J. Kulik et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

On Predicting Mössbauer Parameters of Iron-Containing Molecules with Density-Functional Theory

(2013) Mátyás Pápai et al.   Journal of Chemical Theory and Computation

Elucidation of the Fe(iv)=O intermediate in the catalytic cycle of the halogenase SyrB2

(2013) Shaun D. Wong et al.   NATURE

Electronic Structure Analysis of the Oxygen-Activation Mechanism by FeII- and α-Ketoglutarate (αKG)-Dependent Dioxygenases

(2012) Shengfa Ye et al.   CHEMISTRY-A EUROPEAN JOURNAL

Halogenating Enzymes for Selective Halogenation Reactions

(2012) Karl-Heinz van Pee   CURRENT ORGANIC CHEMISTRY

Insight into the structure-function relationship of the nonheme iron halogenases involved in the biosynthesis of 4-chlorothreonine - Thr3 fromStreptomycessp. OH-5093 and SyrB2 fromPseudomonas syringaepv.syringaeB301DR

(2012) Maria Rosaria Fullone et al.   FEBS Journal

How Good Are State-of-the-Art Docking Tools in Predicting Ligand Binding Modes in Protein–Protein Interfaces?

(2012) Dennis M. Krüger et al.   Journal of Chemical Information and Modeling

Activation of α-Keto Acid-Dependent Dioxygenases: Application of an {FeNO}7/{FeO2}8Methodology for Characterizing the Initial Steps of O2Activation

(2011) Adrienne R. Diebold et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Mechanism of Selective Halogenation by SyrB2: A Computational Study

(2010) Tomasz Borowski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Substrate-Triggered Formation and Remarkable Stability of the C−H Bond-Cleaving Chloroferryl Intermediate in the Aliphatic Halogenase, SyrB2

(2009) Megan L. Matthews et al.   BIOCHEMISTRY

Why does the enzyme SyrB2 chlorinate, but does not hydroxylate, saturated hydrocarbons? A density functional theory (DFT) study

(2009) Shanthi Pandian et al.   DALTON TRANSACTIONS

Biohalogenation: Nature’s Way to Synthesize Halogenated Metabolites†

(2009) Claudia Wagner et al.   JOURNAL OF NATURAL PRODUCTS

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations†

(2009) Johannes Kästner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First-Principles Study of Non-heme Fe(II) Halogenase SyrB2 Reactivity

(2009) Heather J. Kulik et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanistic considerations of halogenating enzymes

(2009) Alison Butler et al.   NATURE

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

Structural Perspective on Enzymatic Halogenation

(2008) Leah C. Blasiak et al.   ACCOUNTS OF CHEMICAL RESEARCH

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

Halogenation Strategies In Natural Product Biosynthesis

(2008) Christopher S. Neumann et al.   CHEMISTRY & BIOLOGY

Calibration of Modern Density Functional Theory Methods for the Prediction of57Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals

(2008) Michael Römelt et al.   INORGANIC CHEMISTRY

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Carbon Dioxide: A Waste Product in the Catalytic Cycle of α-Ketoglutarate Dependent Halogenases Prevents the Formation of Hydroxylated By-Products

(2008) Sam P. de Visser et al.   JOURNAL OF PHYSICAL CHEMISTRY B