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The Protein’s Role in Substrate Positioning and Reactivity for Biosynthetic Enzyme Complexes: The Case of SyrB2/SyrB1
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Electrostatic Perturbations in the Substrate‐Binding Pocket of Taurine/α‐Ketoglutarate Dioxygenase Determine its Selectivity
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Nuclear Resonance Vibrational Spectroscopic Definition of the Facial Triad Fe IV ═O Intermediate in Taurine Dioxygenase: Evaluation of Structural Contributions to Hydrogen Atom Abstraction
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Structure-Guided Reprogramming of a Hydroxylase To Halogenate Its Small Molecule Substrate
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Substrate positioning controls the partition between halogenation and hydroxylation in the aliphatic halogenase, SyrB2
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Carbon Dioxide: A Waste Product in the Catalytic Cycle of α-Ketoglutarate Dependent Halogenases Prevents the Formation of Hydroxylated By-Products
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Atoms in molecules
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Identification and Characterization of a Welwitindolinone Alkaloid Biosynthetic Gene Cluster in the Stigonematalean CyanobacteriumHapalosiphon welwitschii
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Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born
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Comparative Quantum Mechanics/Molecular Mechanics (QM/MM) and Density Functional Theory Calculations on the Oxo−Iron Species of Taurine/α-Ketoglutarate Dioxygenase
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Algorithm-aided engineering of aliphatic halogenase WelO5* for the asymmetric late-stage functionalization of soraphens
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Structure of a Ferryl Mimic in the Archetypal Iron(II)- and 2-(Oxo)-glutarate-Dependent Dioxygenase, TauD
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ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
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Structural basis for halogenation by iron- and 2-oxo-glutarate-dependent enzyme WelO5
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Evolved Aliphatic Halogenases Enable Regiocomplementary C−H Functionalization of a Pharmaceutically Relevant Compound
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From The Cover: SyrB2 in syringomycin E biosynthesis is a nonheme FeII -ketoglutarate- and O2-dependent halogenase
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Ab Initio Quantum Chemistry for Protein Structures
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A Comparative Review on the Catalytic Mechanism of Nonheme Iron Hydroxylases and Halogenases
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Substrate Placement Influences Reactivity in Non-heme Fe(II) Halogenases and Hydroxylases
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Determining the Inherent Selectivity for Carbon Radical Hydroxylation versus Halogenation with Fe III (OH)(X) Complexes: Relevance to the Rebound Step in Non-heme Iron Halogenases
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A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach
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Evidence for Hydrogen Abstraction from C1 of Taurine by the High-Spin Fe(IV) Intermediate Detected during Oxygen Activation by Taurine:α-Ketoglutarate Dioxygenase (TauD)
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Modulating Chemoselectivity in a Fe(II)/α-Ketoglutarate-Dependent Dioxygenase for the Oxidative Modification of a Nonproteinogenic Amino Acid
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Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis
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The First Direct Characterization of a High-Valent Iron Intermediate in the Reaction of an α-Ketoglutarate-Dependent Dioxygenase: A High-Spin Fe(IV) Complex in Taurine/α-Ketoglutarate Dioxygenase (TauD) from Escherichia coli †
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Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald
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Probing the Mechanism of Isonitrile Formation by a Non-Heme Iron(II)-Dependent Oxidase/Decarboxylase
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An Active-Site Phenylalanine Directs Substrate Binding and C−H Cleavage in the α-Ketoglutarate-Dependent Dioxygenase TauD
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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
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Discovery of a pathway for terminal-alkyne amino acid biosynthesis
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Influence of the Greater Protein Environment on the Electrostatic Potential in Metalloenzyme Active Sites: The Case of Formate Dehydrogenase
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Structural analysis of a phosphonate hydroxylase with an access tunnel at the back of the active site
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Exploring protein native states and large-scale conformational changes with a modified generalized born model
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Chloride Supports O2 Activation in the D201G Facial Triad Variant of Factor-Inhibiting Hypoxia Inducible Factor, an α-Ketoglutarate Dependent Oxygenase
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Frontier Molecular Orbital Contributions to Chlorination versus Hydroxylation Selectivity in the Non-Heme Iron Halogenase SyrB2
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Two interconverting Fe(IV) intermediates in aliphatic chlorination by the halogenase CytC3
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