Spin-driven activation of dioxygen in various metalloenzymes and their inspired models
Jacques Maddaluno
Journal of Computational Chemistry, 2010
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Unravelling novel synergies between organometallic and biological partners: a quantum mechanics/molecular mechanics study of an artificial metalloenzyme
Agusti Lledos
Journal of The Royal Society Interface, 2014
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Combining experimental and theoretical methods to learn about the reactivity of gas-processing metalloenzymes
Maurizio Bruschi
Energy Environ. Sci., 2014
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Active site electronic structure and dynamics during metalloenzyme catalysis
Oded Kleifeld
Nature Structural Biology, 2003
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Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology
Vannajan Sanghiran Lee
Biochemistry, 2013
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The Effects of the Metal Ion Substitution into the Active Site of Metalloenzymes: A Theoretical Insight on Some Selected Cases
Tiziana Marino
Catalysts
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Surprising cofactors in metalloenzymes
Catherine Drennan
Current Opinion in Structural Biology, 2003
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Computational modelling of oxygenation processes in enzymes and biomimetic model complexes
Sam Visser
Chem. Commun., 2014
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Simulating the XANES of metalloenzymes - a case study
Ana Mijovilovich
Journal of synchrotron radiation, 2003
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ChemInform Abstract: The Incorporation of Quantum Effects in Enzyme Kinetics Modeling
Donald Truhlar
ChemInform, 2002
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Electron Transfer and Redox Metalloenzyme Catalysis at the Single-Molecule Level
Hainer Wackerbarth
Israel Journal of Chemistry, 2004
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Bioinorganic chemical modeling of dioxygen-activating copper proteins
yilma gultneh
Journal of Chemical Education, 1985
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A computational study into the mechanism of peroxidase and haloperoxidase in enzymes and biomimetic model complexes
muhammad effendy
University of Manchester, 2020
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Mechanism of S-Oxygenation by a Cysteine Dioxygenase Model Complex
Sam Visser
The Journal of Physical Chemistry A, 2012
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The Important Role of Covalent Anchor Positions in Tuning Catalytic Properties of a Rationally Designed MnSalen-Containing Metalloenzyme
David Alejandro Garzon Barrios
ACS Catalysis, 2011
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Dioxygen Activation by Iron Complexes: The Catalytic Role of Intersystem Crossing Dynamics for a Heme-Related Model
chaoyuan zhu
Journal of Physical Chemistry C, 2018
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Beyond Standard Quantum Chemical Semi-Classic Approaches: Towards a Quantum Theory of Enzyme Catalysis
Orlando Tapia
Kinetics and Dynamics, 2010
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The Incorporation of Quantum Effects in Enzyme Kinetics Modeling
Cristobal Alhambra
Accounts of Chemical Research, 2002
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Quantum mechanical approaches to in silico enzyme characterization and drug design
matthew jacobson
2012
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Quantum mechanical/molecular mechanical study on the mechanisms of compound I formation in the catalytic cycle of chloroperoxidase: an overview on heme enzymes
Sason Shaik
The journal of physical chemistry. B, 2008
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A Refined Model for the Structure of Acireductone Dioxygenase from Klebsiella ATCC 8724 Incorporating Residual Dipolar Couplings
Thomas Pochapsky
Journal of Biomolecular NMR, 2006
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A Designed Functional Metalloenzyme that Reduces O(2) to H(2)O with Over One Thousand Turnovers
Howard Robinson
Angewandte Chemie International Edition, 2012
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Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy Perturbation Methods
maryam farrokhnia
The Journal of Physical Chemistry B, 2015
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Computational studies of reaction mechanisms of methane monooxygenase and ribonucleotide reductase
Djamaladdin Musaev
Journal of Computational Chemistry, 2002
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Activation of dioxygen by copper metalloproteins and insights from model complexes
Daniel Diaz
Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry, 2016
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Dioxygen activation in enzymatic systems and in inorganic models
Constantinos Varotsis
Inorganica Chimica Acta, 1996
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Using Functional Models to Understand the Four-Electron Reduction of Dioxygen by Cytochrome c Oxidase Under Steady State Conditions
Richard A. Decréau
Bulletin of Japan Society of Coordination Chemistry, 2009
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Quantum Catalysis: The Modeling of Catalytic Transition States
Michael Hall
American Chemical Society eBooks, 1999
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Self-Assembly of Mono- and Dinuclear Metal Complexes; Oxidation Catalysis and Metalloenzyme Models
Marcel Lubben
Transition Metals in Supramolecular Chemistry, 1994
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An inhomogeneous self-consistent reaction field theory of protein core effects. Towards a quantum scheme for describing enzyme reactions
Orlando Tapia
The Journal of Chemical Physics, 1981
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Computational Studies of Enzyme-Catalyzed Reactions: Where Are We in Predicting Mechanisms and in Understanding the Nature of Enzyme Catalysis?
Bernd Kuhn
The Journal of Physical Chemistry B, 2002
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Metal and substrate binding to an Fe(II) dioxygenase resolved by UV spectroscopy with global regression analysis
Robert Hausinger
Analytical Biochemistry, 2010
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Theoretical Modeling of Enzyme Reaction Chemistry: The Electron Transfer of the Reduction Mechanism in CuZn Superoxide Dismutase
Maurizio Paci
The Journal of Physical Chemistry B, 2004
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