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Modeling Enzymatic Reactions Involving Transition Metals
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Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
inferred← citeshttps://doi.org/10.1016/j.ccr.2010.02.020openalex-snapshot
Quantum chemical interpretation of redox properties of ruthenium complexes with vinyl and TCNX type non-innocent ligands
inferred← citeshttps://doi.org/10.1016/j.ccr.2012.03.047openalex-snapshot
Oxoferryl species in mononuclear non-heme iron enzymes: Biosynthesis, properties and reactivity from a theoretical perspective
inferred← citeshttps://doi.org/10.1016/j.ccr.2014.05.023openalex-snapshot
Photochemistry and photophysics of transition metal complexes: Quantum chemistry
inferred← citeshttps://doi.org/10.1016/j.comptc.2010.11.015openalex-snapshot
Computational studies on Schiff-base formation: Implications for the catalytic mechanism of porphobilinogen synthase
inferred← citeshttps://doi.org/10.1016/j.copbio.2011.03.004openalex-snapshot
Protein design in metabolic engineering and synthetic biology
inferred← citeshttps://doi.org/10.1016/j.cplett.2010.08.088openalex-snapshot
Partially covalent nature and substitution non-additivity of Au-bonding in H2O–AuCH3 complex
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.12.014openalex-snapshot
Nuclear blebbing of biologically active organoselenium compound towards human cervical cancer cell (HeLa): In vitro DNA/HSA binding, cleavage and cell imaging studies
inferred← citeshttps://doi.org/10.1016/j.ica.2024.122031openalex-snapshot
Mechanism of autoxidation of the chromium(II) porphyrins. In situ infrared spectroscopic detection of the peroxo- intermediate
inferred← citeshttps://doi.org/10.1016/j.jcat.2021.04.010openalex-snapshot
Enzymatic N N bond formation: Mechanism for the N-nitroso synthesis catalyzed by non-heme iron SznF enzyme
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2008.10.016openalex-snapshot
Reaction mechanism of the binuclear zinc enzyme glyoxalase II – A theoretical study
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2009.09.025openalex-snapshot
Dipeptide hydrolysis by the dinuclear zinc enzyme human renal dipeptidase: Mechanistic insights from DFT calculations
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2011.03.020openalex-snapshot
Tungsten-dependent formaldehyde ferredoxin oxidoreductase: Reaction mechanism from quantum chemical calculations
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2020.111020openalex-snapshot
The structure of the oxidized state of cytochrome c oxidase - experiments and theory compared
inferred← citeshttps://doi.org/10.1016/j.jmgm.2025.109083openalex-snapshot
Electronic structures, bonding aspects and photophysical properties of N-heterocyclic carbene manganese complexes: DFT and TDDFT exploration
inferred← citeshttps://doi.org/10.1016/j.molcatb.2016.05.010openalex-snapshot
Catalytic mechanism of human glyoxalase I studied by quantum-mechanical cluster calculations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.03.052openalex-snapshot
Synthesis, structural, catecholase, tyrosinase and DFT studies of pyrazoloquinoxaline derivatives
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.127149openalex-snapshot
Modeling and synthesis of novel oxime derivatives as potential cholinesterase inhibitors
inferred← citeshttps://doi.org/10.1016/s0898-8838(10)62008-9openalex-snapshot
Dealing with Complexity in Open-Shell Transition Metal Chemistry from a Theoretical Perspective: Reaction Pathways, Bonding, Spectroscopy, And Magnetic Properties
inferred← citeshttps://doi.org/10.1016/s0898-8838(10)62011-9openalex-snapshot
The Aromatic Amino Acid Hydroxylase Mechanism: A Perspective From Computational Chemistry
inferred← citeshttps://doi.org/10.1021/acs.biochem.5b00655openalex-snapshot
Catalytic Mechanism of Mammalian Adenylyl Cyclase: A Computational Investigation
inferred← citeshttps://doi.org/10.1021/acs.biochem.6b00788openalex-snapshot
Can Reduction of NO to N2O in Cytochrome c Dependent Nitric Oxide Reductase Proceed through a Trans-Mechanism?
inferred← citeshttps://doi.org/10.1021/acs.biochem.9b00093openalex-snapshot
Active Site Midpoint Potentials in Different Cytochrome c Oxidase Families: A Computational Comparison
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5c00744openalex-snapshot
High-Valent Late Transition Metal-Oxo Complexes: Breaking Boundaries at the Oxo Wall and Beyond
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c01351openalex-snapshot
Role of the Two Metals in the Active Sites of Heme Copper Oxidases–A Study of NO Reduction in cbb3 Cytochrome c Oxidase
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c01706openalex-snapshot
Mechanistic Insights into the Oxidative Rearrangement Catalyzed by the Unprecedented Dioxygenase ChaP Involved in Chartreusin Biosynthesis
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c00419openalex-snapshot
Computational Study of Aromatic Hydroxylation Catalyzed by the Iron-Dependent Hydroxylase PqqB Involved in the Biosynthesis of Redox Cofactor Pyrroloquinoline Quinone
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c04948openalex-snapshot
Brønsted Acids as Direct C–H Bond Activators in Conjunction with High-Valent Metal–Oxo Catalysts: Revisiting Metal-Oxo Centered Mechanisms
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b02604openalex-snapshot
Theoretical Proposal for the Whole Phosphate Diester Hydrolysis Mechanism Promoted by a Catalytic Promiscuous Dinuclear Copper(II) Complex
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6b03177openalex-snapshot
Theoretical Study of the Mechanism of the Nonheme Iron Enzyme EgtB
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.8b01328openalex-snapshot
QM/MM Study of Tungsten-Dependent Benzoyl-Coenzyme A Reductase: Rationalization of Regioselectivity and Predication of W vs Mo Selectivity
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00214openalex-snapshot
Promiscuous Catalytic Activity of a BinuclearMetallohydrolase: Peptide and Phosphoester Hydrolyses
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00759openalex-snapshot
Mechanism of Cytochrome P450 17A1-Catalyzed Hydroxylase and Lyase Reactions
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00246openalex-snapshot
Include Dispersion in Quantum Chemical Modeling of Enzymatic Reactions: The Case of Isoaspartyl Dipeptidase
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00277openalex-snapshot
Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01190openalex-snapshot
Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00798openalex-snapshot
Accurate and Time-Efficient Condensed-Phase Free Energy Simulations with Reaction Specific Δ-Machine Learning Potentials in CHARMM
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b13113openalex-snapshot
A Theoretical Study on Methane C—H Bond Activation by Bare [FeO]+/0/–
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b01917openalex-snapshot
Reaction of CO 2 with Atomic Transition Metal M +/0/– Ions: A Theoretical Study
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b01433openalex-snapshot
How Cellulose Elongates—A QM/MM Study of the Molecular Mechanism of Cellulose Polymerization in Bacterial CESA
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b05740openalex-snapshot
Strong Coupling between the Hydrogen Bonding Environment and Redox Chemistry during the S2 to S3 Transition in the Oxygen-Evolving Complex of Photosystem II
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b09713openalex-snapshot
Quantum Chemical Studies on Stability and Chemical Activities in Calcium Ion Bound Calmodulin Loops
inferred← citeshttps://doi.org/10.1021/acscatal.5b01502openalex-snapshot
Which Oxidation State Initiates Dehalogenation in the B12-Dependent Enzyme NpRdhA: CoII, CoI, or Co0?
inferred← citeshttps://doi.org/10.1021/acschembio.6b01140openalex-snapshot
Catalytic Dyad in the SGNH Hydrolase Superfamily: In-depth Insight into Structural Parameters Tuning the Catalytic Process of Extracellular Lipase from Streptomyces rimosus
inferred← citeshttps://doi.org/10.1021/acsomega.2c07662openalex-snapshot
Influence of Cysteine 440 on the Active Site Properties of 3‑Deoxy‑ d ‑Arabino-Heptulosonate 7‑Phosphate Synthase in Mycobacterium tuberculosis ( Mt DAHPS)
inferred← citeshttps://doi.org/10.1021/ar300204yopenalex-snapshot
A Theory for Bioinorganic Chemical Reactivity of Oxometal Complexes and Analogous Oxidants: The Exchange and Orbital-Selection Rules
inferred← citeshttps://doi.org/10.1021/ar600042copenalex-snapshot
Reactivity of High-Valent Iron–Oxo Species in Enzymes and Synthetic Reagents: A Tale of Many States
inferred← citeshttps://doi.org/10.1021/bi101493popenalex-snapshot
Mechanism of Mycolic Acid Cyclopropane Synthase: A Theoretical Study
inferred← citeshttps://doi.org/10.1021/ci7004669openalex-snapshot
AIScore — Chemically Diverse Empirical Scoring Function Employing Quantum Chemical Binding Energies of Hydrogen-Bonded Complexes
inferred← citeshttps://doi.org/10.1021/cr050185yopenalex-snapshot
Computational Studies of [NiFe] and [FeFe] Hydrogenases
inferred← citeshttps://doi.org/10.1021/cr400388topenalex-snapshot
Quantum Chemical Studies of Mechanisms for Metalloenzymes
inferred← citeshttps://doi.org/10.1021/cr900315kopenalex-snapshot
C—H Bond Activation in Transition Metal Species from a Computational Perspective
inferred← citeshttps://doi.org/10.1021/cs200242mopenalex-snapshot
Theoretical Study of the Chemoselectivity of Tungsten-Dependent Acetylene Hydratase
inferred← citeshttps://doi.org/10.1021/cs2005899openalex-snapshot
Cp* Iridium Precatalysts for Selective C–H Oxidation via Direct Oxygen Insertion: A Joint Experimental/Computational Study
inferred← citeshttps://doi.org/10.1021/ct100213eopenalex-snapshot
Significant van der Waals Effects in Transition Metal Complexes
inferred← citeshttps://doi.org/10.1021/ct1002626openalex-snapshot
Structural Survey of Zinc-Containing Proteins and Development of the Zinc AMBER Force Field (ZAFF)
inferred← citeshttps://doi.org/10.1021/ct100359xopenalex-snapshot
Correcting Systematic Errors in DFT Spin-Splitting Energetics for Transition Metal Complexes
inferred← citeshttps://doi.org/10.1021/ct100530ropenalex-snapshot
On the Convergence of QM/MM Energies
inferred← citeshttps://doi.org/10.1021/ct200031topenalex-snapshot
Quantum Chemical Modeling of Enzymatic Reactions: The Case of Decarboxylation
inferred← citeshttps://doi.org/10.1021/ct300015yopenalex-snapshot
Dioxygen Activation by a Non-Heme Iron(II) Complex: Theoretical Study toward Understanding Ferric–Superoxo Complexes
inferred← citeshttps://doi.org/10.1021/ct3000684openalex-snapshot
Comparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-Dependent Acetylene Hydratase
inferred← citeshttps://doi.org/10.1021/ct300170yopenalex-snapshot
The Cobalt–Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations
inferred← citeshttps://doi.org/10.1021/ct3005003openalex-snapshot
Accurate Reaction Energies in Proteins Obtained by Combining QM/MM and Large QM Calculations
inferred← citeshttps://doi.org/10.1021/ct301094ropenalex-snapshot
Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction
inferred← citeshttps://doi.org/10.1021/ct400339copenalex-snapshot
Effect of Geometry Optimizations on QM-Cluster and QM/MM Studies of Reaction Energies in Proteins
inferred← citeshttps://doi.org/10.1021/ct500103hopenalex-snapshot
Spin-State Energetics of Heme-Related Models from DFT and Coupled Cluster Calculations
inferred← citeshttps://doi.org/10.1021/ct700263hopenalex-snapshot
Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)
inferred← citeshttps://doi.org/10.1021/ct800361xopenalex-snapshot
A Few Comments on the Application of Density Functional Theory to the Calculation of the Magnetic Structure of Oligo-Nuclear Transition Metal Clusters
inferred← citeshttps://doi.org/10.1021/ct8005425openalex-snapshot
Non-self-consistent Density-Functional Theory Exchange-Correlation Forces for GGA Functionals
inferred← citeshttps://doi.org/10.1021/ic100266nopenalex-snapshot
Phosphate Mono- and Diesterase Activities of the Trinuclear Zinc Enzyme Nuclease P1—Insights from Quantum Chemical Calculations
inferred← citeshttps://doi.org/10.1021/ic100806wopenalex-snapshot
Electronic Structural Comparison of the Reactions of Dioxygen and Alkenes with Nitrogen-Chelated Palladium(0)
inferred← citeshttps://doi.org/10.1021/ic200754wopenalex-snapshot
Hydroxylation Catalysis by Mononuclear and Dinuclear Iron Oxo Catalysts: a Methane Monooxygenase Model System versus the Fenton Reagent FeIVO(H2O)52+
inferred← citeshttps://doi.org/10.1021/ic3004917openalex-snapshot
Structure, Bonding, and Catecholase Mechanism of Copper Bispidine Complexes
inferred← citeshttps://doi.org/10.1021/ic301122hopenalex-snapshot
Cyanide-Bridged FeIII–CuIIComplexes: Jahn–Teller Isomerism and Its Influence on the Magnetic Properties
inferred← citeshttps://doi.org/10.1021/ic302766fopenalex-snapshot
Comparative Insight into Electronic Properties and Reactivities toward C–H Bond Activation by Iron(IV)–Nitrido, Iron(IV)–Oxo, and Iron(IV)–Sulfido Complexes: A Theoretical Investigation
inferred← citeshttps://doi.org/10.1021/ic5010837openalex-snapshot
Comparison of the Active-Site Design of Molybdenum Oxo-Transfer Enzymes by Quantum Mechanical Calculations
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