A radical rebound mechanism for the methane oxidation reaction promoted by the dicopper center of a pMMO enzyme: a computational perspective

Elaboration of copper–oxygen mediated C–H activation chemistry in consideration of future fuel and feedstock generation

(2015) Jung Yoon Lee et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Chemical Plausibility of Cu(III) with Biological Ligation in pMMO

(2015) Cooper Citek et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure and boosting activity of a starch-degrading lytic polysaccharide monooxygenase

(2015) Leila Lo Leggio et al.   Nature Communications

Copper Active Sites in Biology

(2014) Edward I. Solomon et al.   CHEMICAL REVIEWS

Primary Amine Stabilization of a Dicopper(III) Bis(μ-oxo) Species: Modeling the Ligation in pMMO

(2014) Cooper Citek et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Identification of the Valence and Coordination Environment of the Particulate Methane Monooxygenase Copper Centers by Advanced EPR Characterization

(2014) Megen A. Culpepper et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Redox-dependent stability, protonation, and reactivity of cysteine-bound heme proteins

(2014) F. Zhong et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Spectroscopic and computational insight into the activation of O2 by the mononuclear Cu center in polysaccharide monooxygenases

(2014) C. H. Kjaergaard et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Efficient Oxidation of Methane to Methanol by Dioxygen Mediated by Tricopper Clusters

(2013) Sunney I. Chan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Structure Determination of Membrane Proteins by Nuclear Magnetic Resonance Spectroscopy

(2013) Stanley J. Opella   Annual Review of Analytical Chemistry

Role of Tyrosine Residue in Methane Activation at the Dicopper Site of Particulate Methane Monooxygenase: A Density Functional Theory Study

(2013) Yoshihito Shiota et al.   INORGANIC CHEMISTRY

Discovery and characterization of a new family of lytic polysaccharide monooxygenases

(2013) Glyn R Hemsworth et al.   Nature Chemical Biology

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

Quantum mechanical calculations suggest that lytic polysaccharide monooxygenases use a copper-oxyl, oxygen-rebound mechanism

(2013) S. Kim et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Reaction Conditions of Methane-to-Methanol Conversion Affect the Structure of Active Copper Sites

(2013) Evalyn Mae C. Alayon et al.   ACS Catalysis

Thermal Hydrogen-Atom Transfer from Methane: The Role of Radicals and Spin States in Oxo-Cluster Chemistry

(2012) Nicolas Dietl et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Architecture and active site of particulate methane monooxygenase

(2012) Megen A. Culpepper et al.   CRITICAL REVIEWS IN BIOCHEMISTRY AND MOLECULAR BIOLOGY

Effects of Dispersion in Density Functional Based Quantum Mechanical/Molecular Mechanical Calculations on Cytochrome P450 Catalyzed Reactions

(2012) Richard Lonsdale et al.   Journal of Chemical Theory and Computation

Theoretical Investigations into C–H Bond Activation Reaction by Nonheme MnIVO Complexes: Multistate Reactivity with No Oxygen Rebound

(2012) Kyung-Bin Cho et al.   Journal of Physical Chemistry Letters

Evidence for Oxygen Binding at the Active Site of Particulate Methane Monooxygenase

(2012) Megen A. Culpepper et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The coupled-cluster description of electronic structure: perspectives for bioinorganic chemistry

(2011) Jeremy N. Harvey   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian

(2011) An Ghysels et al.   Journal of Chemical Theory and Computation

Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu2O2)2+Core Revisited

(2011) Dimitrios G. Liakos et al.   Journal of Chemical Theory and Computation

Influence of Thiolate Ligands on Reductive N−O Bond Activation. Probing the O2−Binding Site of a Biomimetic Superoxide Reductase Analogue and Examining the Proton-Dependent Reduction of Nitrite

(2011) Gloria Villar-Acevedo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C-H bond activation transition state

(2011) S. Ye et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Insights into the oxidative degradation of cellulose by a copper metalloenzyme that exploits biomass components

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

Understanding Hydrogen Atom Transfer: From Bond Strengths to Marcus Theory

(2010) James M. Mayer   ACCOUNTS OF CHEMICAL RESEARCH

One is Lonely and Three is a Crowd: Two Coppers Are for Methane Oxidation

(2010) Richard A. Himes et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical magnetochemistry of dinuclear manganese complexes: broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism

(2010) Dimitrios A. Pantazis et al.   DALTON TRANSACTIONS

Monooxygenases as biocatalysts: Classification, mechanistic aspects and biotechnological applications

(2010) D.E. Torres Pazmiño et al.   JOURNAL OF BIOTECHNOLOGY

Inclusion of Dispersion Effects Significantly Improves Accuracy of Calculated Reaction Barriers for Cytochrome P450 Catalyzed Reactions

(2010) Richard Lonsdale et al.   Journal of Physical Chemistry Letters

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

Oxidation of methane by a biological dicopper centre

(2010) Ramakrishnan Balasubramanian et al.   NATURE

Structures of membrane proteins

(2010) Kutti R. Vinothkumar et al.   QUARTERLY REVIEWS OF BIOPHYSICS

An Oxidative Enzyme Boosting the Enzymatic Conversion of Recalcitrant Polysaccharides

(2010) Gustav Vaaje-Kolstad et al.   SCIENCE

Frontiers in enzymatic C–H-bond activation

(2009) J Martin Bollinger et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Theoretical studies on chemical bonding between Cu(II) and oxygen molecule in type 3 copper proteins

(2009) Toru Saito et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Reaction Coordinate of a Functional Model of Tyrosinase: Spectroscopic and Computational Characterization

(2009) Bryan T. Op’t Holt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A [Cu2O]2+core in Cu-ZSM-5, the active site in the oxidation of methane to methanol

(2009) Julia S. Woertink et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

Copper Dioxygen Adducts: Formation of Bis(μ-oxo)dicopper(III) versus (μ-1,2)Peroxodicopper(II) Complexes with Small Changes in One Pyridyl-Ligand Substituent

(2008) Debabrata Maiti et al.   INORGANIC CHEMISTRY

Comparison of the Reactivity of Bis(μ-oxo)CuIICuIIIand CuIIICuIIISpecies to Methane

(2008) Yoshihito Shiota et al.   INORGANIC CHEMISTRY

Study of energetics of end-on and side-on peroxide coordination in ligated Cu2O2 models with State-Specific Equation of Motion Coupled Cluster Method

(2008) Liguo Kong et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

(2008) Per Åke Malmqvist et al.   JOURNAL OF CHEMICAL PHYSICS

Formation of a Bridged Butterfly-Type μ-η2:η2-Peroxo Dicopper Core Structure with a Carboxylate Group

(2008) Yasuhiro Funahashi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Biologically inspired oxidation catalysis

(2008) Lawrence Que et al.   NATURE

Quantum chemical studies of molecules incorporating a Cu2O22+ core

(2007) Benjamin F. Gherman et al.   COORDINATION CHEMISTRY REVIEWS