Computational modelling of oxygenation processes in enzymes and biomimetic model complexes

Nitrogenase: A Draft Mechanism

(2013) Brian M. Hoffman et al.   ACCOUNTS OF CHEMICAL RESEARCH

Comparison of the Reactivity of Nonheme Iron(IV)-Oxo versus Iron(IV)-Imido Complexes: Which is the Better Oxidant?

(2013) Anil Kumar Vardhaman et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Inversion of Enantioselectivity of a Mononuclear Non-Heme Iron(II)-dependent Hydroxylase by Tuning the Interplay of Metal-Center Geometry and Protein Structure

(2013) Sarah M. Pratter et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Photosystem II: The Reaction Center of Oxygenic Photosynthesis

(2013) David J. Vinyard et al.   Annual Review of Biochemistry

Does Hydrogen-Bonding Donation to Manganese(IV)-Oxo and Iron(IV)-Oxo Oxidants Affect the Oxygen-Atom Transfer Ability? A Computational Study

(2013) Reza Latifi et al.   CHEMISTRY-A EUROPEAN JOURNAL

Generation of a High-Valent Iron Imido Corrolazine Complex and NR Group Transfer Reactivity

(2013) Pannee Leeladee et al.   INORGANIC CHEMISTRY

Rationalization of the Barrier Height forp-Z-styrene Epoxidation by Iron(IV)-Oxo Porphyrin Cation Radicals with Variable Axial Ligands

(2013) Devesh Kumar et al.   INORGANIC CHEMISTRY

Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction

(2013) Ji-Lai Li et al.   Journal of Chemical Theory and Computation

Effect of Geometry Optimizations on QM-Cluster and QM/MM Studies of Reaction Energies in Proteins

(2013) Sophie Sumner et al.   Journal of Chemical Theory and Computation

Nonheme iron-oxo and -superoxo reactivities: O2 binding and spin inversion probability matter

(2012) Kyung-Bin Cho et al.   CHEMICAL COMMUNICATIONS

Theoretical studies of the active-site structure, spectroscopic and thermodynamic properties, and reaction mechanism of multicopper oxidases

(2012) Lubomír Rulíšek et al.   COORDINATION CHEMISTRY REVIEWS

Kinetics and thermodynamics of formation and electron-transfer reactions of Cu–O2 and Cu2–O2 complexes

(2012) Shunichi Fukuzumi et al.   COORDINATION CHEMISTRY REVIEWS

Periplasmic nitrate reductases and formate dehydrogenases: Biological control of the chemical properties of Mo and W for fine tuning of reactivity, substrate specificity and metabolic role

(2012) Pablo J. Gonzalez et al.   COORDINATION CHEMISTRY REVIEWS

Energy transduction by respiratory metallo-enzymes: From molecular mechanism to cell physiology

(2012) Sinan Al-Attar et al.   COORDINATION CHEMISTRY REVIEWS

Ribonucleotide reductase class I with different radical generating clusters

(2012) Ane B. Tomter et al.   COORDINATION CHEMISTRY REVIEWS

Copper coordination to the prion protein: Insights from theoretical studies

(2012) Liliana Quintanar et al.   COORDINATION CHEMISTRY REVIEWS

Molybdenum(0) dinitrogen complexes with polydentate phosphine ligands for synthetic nitrogen fixation: Geometric and electronic structure contributions to reactivity

(2012) Henning Broda et al.   COORDINATION CHEMISTRY REVIEWS

High-valent nonheme iron-oxo complexes: Synthesis, structure, and spectroscopy

(2012) Aidan R. McDonald et al.   COORDINATION CHEMISTRY REVIEWS

Structure and function of atypically coordinated enzymatic mononuclear non-heme-Fe(II) centers

(2012) Daniela Buongiorno et al.   COORDINATION CHEMISTRY REVIEWS

Intrinsic properties and reactivities of mononuclear nonheme iron–oxygen complexes bearing the tetramethylcyclam ligand

(2012) Sam P. de Visser et al.   COORDINATION CHEMISTRY REVIEWS

Structure, Bonding, and Catecholase Mechanism of Copper Bispidine Complexes

(2012) Peter Comba et al.   INORGANIC CHEMISTRY

Cyanide-Bridged FeIII–CuII Complexes: Jahn–Teller Isomerism and Its Influence on the Magnetic Properties

(2012) Mihail Atanasov et al.   INORGANIC CHEMISTRY

Zero-Field Splitting in a Series of Structurally Related Mononuclear NiII–Bispidine Complexes

(2012) Mihail Atanasov et al.   INORGANIC CHEMISTRY

Nicotine and 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone Binding and Access Channel in Human Cytochrome P450 2A6 and 2A13 Enzymes

(2012) Natasha M. DeVore et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Accurate Reaction Energies in Proteins Obtained by Combining QM/MM and Large QM Calculations

(2012) LiHong Hu et al.   Journal of Chemical Theory and Computation

Single Turnover of Substrate-Bound Ferric Cysteine Dioxygenase with Superoxide Anion: Enzymatic Reactivation, Product Formation, and a Transient Intermediate

(2011) Joshua A. Crawford et al.   BIOCHEMISTRY

Nonheme ferric hydroperoxo intermediates are efficient oxidants of bromide oxidation

(2011) Anil Kumar Vardhaman et al.   CHEMICAL COMMUNICATIONS

Reduction Potentials and Acidity Constants of Mn Superoxide Dismutase Calculated by QM/MM Free-Energy Methods

(2011) Jimmy Heimdal et al.   CHEMPHYSCHEM

Recent advances in vanadium catalyzed oxygen transfer reactions

(2011) Giulia Licini et al.   COORDINATION CHEMISTRY REVIEWS

Mechanistic aspects of vanadium catalysed oxidations with peroxides

(2011) Valeria Conte et al.   COORDINATION CHEMISTRY REVIEWS

Cyano-bridged Homodinuclear Copper(II) Complexes

(2011) Mihail Atanasov et al.   INORGANIC CHEMISTRY

Correlated wavefunction methods in bioinorganic chemistry

(2011) Frank Neese et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

On the Convergence of QM/MM Energies

(2011) LiHong Hu et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A multi-scale approach to spin crossover in Fe(ii) compounds

(2011) Marcel Swart et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The quantum chemical cluster approach for modeling enzyme reactions

(2011) Per E.M. Siegbahn et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Thirty years of heme peroxidase structural biology

(2010) Thomas L. Poulos   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

A kinetic study of dimethyl sulfoxide reductase based on density functional theory

(2010) Elizabeth Hernandez-Marin et al.   CANADIAN JOURNAL OF CHEMISTRY

Computational enzymology

(2010) Richard Lonsdale et al.   CHEMICAL COMMUNICATIONS

The Axial Ligand Effect on Aliphatic and Aromatic Hydroxylation by Non-heme Iron(IV)-oxo Biomimetic Complexes

(2010) Sam P. de Visser et al.   Chemistry-An Asian Journal

Comparative molecular chemistry of molybdenum and tungsten and its relation to hydroxylase and oxotransferase enzymes

(2010) Richard H. Holm et al.   COORDINATION CHEMISTRY REVIEWS

Copper dioxygen (bio)inorganic chemistry

(2010) Edward I. Solomon et al.   FARADAY DISCUSSIONS

Enzyme-mediated oxidations for the chemist

(2010) Frank Hollmann et al.   GREEN CHEMISTRY

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

Effective Fragment Molecular Orbital Method: A Merger of the Effective Fragment Potential and Fragment Molecular Orbital Methods†

(2010) Casper Steinmann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multireference Ab Initio Calculations ofgtensors for Trinuclear Copper Clusters in Multicopper Oxidases

(2010) Steven Vancoillie et al.   JOURNAL OF PHYSICAL CHEMISTRY B

What Factors Influence the Rate Constant of Substrate Epoxidation by Compound I of Cytochrome P450 and Analogous Iron(IV)-Oxo Oxidants?

(2010) Devesh Kumar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Sulfur K-Edge X-ray Absorption Spectroscopy and Density Functional Calculations on Mo(IV) and Mo(VI)═O Bis-dithiolenes: Insights into the Mechanism of Oxo Transfer in DMSO Reductase and Related Functional Analogues

(2010) Adam L. Tenderholt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cytochrome P450 Compound I: Capture, Characterization, and C-H Bond Activation Kinetics

(2010) J. Rittle et al.   SCIENCE

Decoding the Nitrogenase Mechanism: The Homologue Approach

(2009) Yilin Hu et al.   ACCOUNTS OF CHEMICAL RESEARCH

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Hydrocarbon Hydroxylation by Cytochrome P450 Enzymes

(2009) Paul R. Ortiz de Montellano   CHEMICAL REVIEWS

Origin of the Correlation of the Rate Constant of Substrate Hydroxylation by Nonheme Iron(IV)-oxo Complexes with the Bond-Dissociation Energy of the CH Bond of the Substrate

(2009) Reza Latifi et al.   CHEMISTRY-A EUROPEAN JOURNAL

Cyanometalate-bridged oligonuclear transition metal complexes—Possibilities for a rational design of SMMs

(2009) Mihail Atanasov et al.   COORDINATION CHEMISTRY REVIEWS

Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis

(2009) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities

(2009) Pär Söderhjelm et al.   Journal of Chemical Theory and Computation

Do Quantum Mechanical Energies Calculated for Small Models of Protein-Active Sites Converge?†

(2009) LiHong Hu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structure, Bonding, and Relative Stability of the Ground and Low-Lying Electronic States of CuO2. The Role of Exact Exchange

(2009) Mireia Güell et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Why Do Cysteine Dioxygenase Enzymes Contain a 3-His Ligand Motif Rather than a 2His/1Asp Motif Like Most Nonheme Dioxygenases?

(2009) Sam P. de Visser et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculation of Exchange Coupling Constants of Transition Metal Complexes with DFT

(2009) Peter Comba et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Combined QM/MM Study on the Reductive Half-Reaction of Xanthine Oxidase: Substrate Orientation and Mechanism

(2009) Sebastian Metz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational Enzymatic Catalysis

(2008) Maria J. Ramos et al.   ACCOUNTS OF CHEMICAL RESEARCH

Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods

(2008) Hao Hu et al.   Annual Review of Physical Chemistry

A Putative Fe2+-Bound Persulfenate Intermediate in Cysteine Dioxygenase†‡

(2008) Chad R. Simmons et al.   BIOCHEMISTRY

Copper(II) Coordination Chemistry of Westiellamide and Its Imidazole, Oxazole, and Thiazole Analogues

(2008) Peter Comba et al.   CHEMISTRY-A EUROPEAN JOURNAL

A Structure-Consistent Mechanism for Dioxygen Formation in Photosystem II

(2008) Per E. M. Siegbahn   CHEMISTRY-A EUROPEAN JOURNAL

Elucidating enzyme mechanism and intrinsic chemical properties of short-lived intermediates in the catalytic cycles of cysteine dioxygenase and taurine/α-ketoglutarate dioxygenase

(2008) Sam P. de Visser   COORDINATION CHEMISTRY REVIEWS

O2 Reduction to H2O by the multicopper oxidases

(2008) Edward I. Solomon et al.   DALTON TRANSACTIONS

Electronic State of the Dimethyl Sulfoxide Reductase Active Site

(2008) Matthias Hofmann   INORGANIC CHEMISTRY

Combined Ligand Field and Density Functional Theory Analysis of the Magnetic Anisotropy in Oligonuclear Complexes Based on FeIII−CN−MIIExchange-Coupled Pairs

(2008) Mihail Atanasov et al.   INORGANIC CHEMISTRY

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Importance of the Basis Set for the Spin-State Energetics of Iron Complexes

(2008) Mireia Güell et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Functional models for the oxygen-evolving complex of photosystem II

(2007) C CADY et al.   COORDINATION CHEMISTRY REVIEWS