Spectroscopically Guided Simulations Reveal Distinct Strategies for Positioning Substrates to Achieve Selectivity in Nonheme Fe(II)/α-Ketoglutarate-Dependent Halogenases

Discovery of a pathway for terminal-alkyne amino acid biosynthesis

(2019) J. A. Marchand et al.   NATURE

Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis

(2019) Helena W. Qi et al.   Journal of Chemical Information and Modeling

The Protein’s Role in Substrate Positioning and Reactivity for Biosynthetic Enzyme Complexes: The Case of SyrB2/SyrB1

(2019) Rimsha Mehmood et al.   ACS Catalysis

Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases

(2019) Zhongyue Yang et al.   Journal of Physical Chemistry Letters

A family of radical halogenases for the engineering of amino-acid-based products

(2019) Monica E. Neugebauer et al.   Nature Chemical Biology

Observation of Radical Rebound in a Mononuclear Nonheme Iron Model Complex

(2018) Thomas M. Pangia et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Selective C–H halogenation over hydroxylation by non-heme iron(iv)-oxo

(2018) Sujoy Rana et al.   Chemical Science

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

(2018) Amy Timmins et al.   Frontiers in Chemistry

Vanadyl as a Stable Structural Mimic of Reactive Ferryl Intermediates in Mononuclear Nonheme-Iron Enzymes

(2017) Ryan J. Martinie et al.   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

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

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

(2017) G. Rugg et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

MCPB.py: A Python Based Metal Center Parameter Builder

(2016) Pengfei Li et al.   Journal of Chemical Information and Modeling

Reactivity of an FeIV-Oxo Complex with Protons and Oxidants

(2016) Ethan A. Hill et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Bioinspired Nonheme Iron Catalysts for C–H and C═C Bond Oxidation: Insights into the Nature of the Metal-Based Oxidants

(2015) Williamson N. Oloo et al.   ACCOUNTS OF CHEMICAL RESEARCH

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

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

More than just a Halogenase: Modification of Fatty Acyl Moieties by a Trifunctional Metal Enzyme

(2014) Sarah M. Pratter et al.   CHEMBIOCHEM

Identification and Characterization of a Welwitindolinone Alkaloid Biosynthetic Gene Cluster in the Stigonematalean CyanobacteriumHapalosiphon welwitschii

(2014) Matthew L. Hillwig et al.   CHEMBIOCHEM

The Role of Chloride in the Mechanism of O2 Activation at the Mononuclear Nonheme Fe(II) Center of the Halogenase HctB

(2014) Sarah M. Pratter et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A new family of iron-dependent halogenases acts on freestanding substrates

(2014) Matthew L Hillwig et al.   Nature Chemical Biology

Geometric and Electronic Structure Contributions to Function in Non-heme Iron Enzymes

(2013) Edward I. Solomon et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient and near linear scaling pair natural orbital based local coupled cluster method

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

Measuring the Orientation of Taurine in the Active Site of the Non-Heme Fe(II)/α-Ketoglutarate-Dependent Taurine Hydroxylase (TauD) Using Electron Spin Echo Envelope Modulation (ESEEM) Spectroscopy

(2013) Thomas M. Casey et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2013) Shaun D. Wong et al.   NATURE

MMPBSA.py: An Efficient Program for End-State Free Energy Calculations

(2012) Bill R. Miller et al.   Journal of Chemical Theory and Computation

H++ 3.0: automating pK prediction and the preparation of biomolecular structures for atomistic molecular modeling and simulations

(2012) R. Anandakrishnan et al.   NUCLEIC ACIDS RESEARCH

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

(2010) Tingjun Hou et al.   Journal of Chemical Information and Modeling

Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlatedab initioMethods?

(2010) Frank Neese et al.   Journal of Chemical Theory and Computation

Discovery of a Novel Series of Semisynthetic Vancomycin Derivatives Effective against Vancomycin-Resistant Bacteria

(2010) Yuki Nakama et al.   JOURNAL OF MEDICINAL CHEMISTRY

Mechanism of Selective Halogenation by SyrB2: A Computational Study

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

Conformational switch triggered by  -ketoglutarate in a halogenase of curacin A biosynthesis

(2010) D. Khare et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

(2009) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Structural Analysis of an Open Active Site Conformation of Nonheme Iron Halogenase CytC3

(2009) Cintyu Wong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Marine natural products

(2009) John W. Blunt et al.   NATURAL PRODUCT REPORTS

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

Uniformly convergent n-tuple-ζ augmented polarized (nZaP) basis sets for complete basis set extrapolations. I. Self-consistent field energies

(2008) Shijun Zhong et al.   JOURNAL OF CHEMICAL PHYSICS

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