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The Case for Enzymatic Competitive Metal Affinity Methods
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Expanding the Enzyme Universe: Accessing Non‐Natural Reactions by Mechanism‐Guided Directed Evolution
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Genetic Optimization of Metalloenzymes: Enhancing Enzymes for Non‐Natural Reactions
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Engineered Bacterial Mimics of Human Drug Metabolizing Enzyme CYP2C9
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Transferrin/transferrin receptor‐mediated drug delivery
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Prediction of 3D metal binding sites from translated gene sequences based on remote‐homology templates
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Multiscale modeling of enzymes: QM‐cluster, QM/MM, and QM/MM/MD: A tutorial review
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On the role of the axial ligand in heme proteins: a theoretical study
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QM/MM Calculations on Proteins
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Hybrid Dynamics Simulation Engine for Metalloproteins
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Toxic and Physiological Metal Uptake and Release by Human Serum Transferrin
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De novo enzymes by computational design
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Heme: From quantum spin crossover to oxygen manager of life
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Heavy Metal Poisoning: Clinical Presentations and Pathophysiology
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Co2+ acireductone dioxygenase: Fe2+ mechanism, Ni2+ mechanism, or something else?
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Predicting Metal-binding Site Residues in Low-resolution Structural Models
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Evolutionary History of a Specialized P450 Propane Monooxygenase
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Metal-Dependent Activity of Fe and Ni Acireductone Dioxygenases: How Two Electrons Reroute the Catalytic Pathway
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Cu,Zn-Superoxide Dismutase without Zn Is Folded but Catalytically Inactive
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Modeling the charge distribution at metal sites in proteins for molecular dynamics simulations
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Ab Initio Folding of Proteins with All-Atom Discrete Molecular Dynamics
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DFT study of the uncatalyzed dioxygenation of acireductone
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Mitochondrial dysfunction and molecular pathways of disease
inferredcites →https://doi.org/10.1016/s0006-3495(03)74769-9openalex-snapshot
A Computational Study of the Open and Closed Forms of the N-Lobe Human Serum Transferrin Apoprotein
inferredcites →https://doi.org/10.1016/s0020-1693(00)93844-1openalex-snapshot
The crystal structure of Mg2EDTA·9H2O
inferredcites →https://doi.org/10.1016/s0021-9258(19)74533-5openalex-snapshot
Purification and characterization of an enzyme involved in oxidative carbon-carbon bond cleavage reactions in the methionine salvage pathway of Klebsiella pneumoniae.
inferredcites →https://doi.org/10.1016/s0360-0564(08)60029-2openalex-snapshot
Modern State of the Multiplet Theor of Heterogeneous Catalysis
inferredcites →https://doi.org/10.1021/acs.accounts.6b00471openalex-snapshot
Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems
inferredcites →https://doi.org/10.1021/acs.accounts.8b00582openalex-snapshot
Directed Evolution of Artificial Metalloenzymes: A Universal Means to Tune the Selectivity of Transition Metal Catalysts?
inferredcites →https://doi.org/10.1021/acs.accounts.8b00586openalex-snapshot
Noble−Metal Substitution in Hemoproteins: An Emerging Strategy for Abiological Catalysis
inferredcites →https://doi.org/10.1021/acs.chemrev.8b00399openalex-snapshot
Computational Design of Synthetic Enzymes
inferredcites →https://doi.org/10.1021/acs.jctc.9b00401openalex-snapshot
Development of a Robust Indirect Approach for MM → QM Free Energy Calculations That Combines Force-Matched Reference Potential and Bennett’s Acceptance Ratio Methods
inferredcites →https://doi.org/10.1021/acs.jpcb.5b10423openalex-snapshot
Force Field for Mg 2+ , Mn 2+ , Zn 2+ , and Cd 2+ Ions That Have Balanced Interactions with Nucleic Acids
inferredcites →https://doi.org/10.1021/acs.jpcb.6b00997openalex-snapshot
Histone Deacetylase 8: Characterization of Physiological Divalent Metal Catalysis
inferredcites →https://doi.org/10.1021/acs.jpcb.9b02893openalex-snapshot
Uncovered Dynamic Coupling Resolves the Ambiguous Mechanism of Phenylalanine Hydroxylase Oxygen Binding
inferredcites →https://doi.org/10.1021/acscatal.9b01775openalex-snapshot
Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis
inferredcites →https://doi.org/10.1021/ar0300118openalex-snapshot
Understanding How Cells Allocate Metals Using Metal Sensors and Metallochaperones
inferredcites →https://doi.org/10.1021/ar500227uopenalex-snapshot
Mysteries of Metals in Metalloenzymes
inferredcites →https://doi.org/10.1021/bi000798zopenalex-snapshot
TiIV Uptake and Release by Human Serum Transferrin and Recognition of TiIV-Transferrin by Cancer Cells: Understanding the Mechanism of Action of the Anticancer Drug Titanocene Dichloride
inferredcites →https://doi.org/10.1021/bi010110yopenalex-snapshot
Mechanistic Studies of Two Dioxygenases in the Methionine Salvage Pathway of Klebsiella pneumoniae,
inferredcites →https://doi.org/10.1021/bi034289jopenalex-snapshot
S -Ribosylhomocysteinase (LuxS) Is a Mononuclear Iron Protein
inferredcites →https://doi.org/10.1021/bi060212uopenalex-snapshot
Catalytic Activity and Inhibition of Human Histone Deacetylase 8 Is Dependent on the Identity of the Active Site Metal Ion
inferredcites →https://doi.org/10.1021/bi300584popenalex-snapshot
Molecular Dynamics Simulations of Iron- and Aluminum-Loaded Serum Transferrin: Protonation of Tyr188 Is Necessary To Prompt Metal Release
inferredcites →https://doi.org/10.1021/bi7004152openalex-snapshot
Characterization of Metal Binding in the Active Sites of Acireductone Dioxygenase Isoforms from Klebsiella ATCC 8724
inferredcites →https://doi.org/10.1021/cr040410wopenalex-snapshot
Copper Homeostasis and Neurodegenerative Disorders (Alzheimer's, Prion, and Parkinson's Diseases and Amyotrophic Lateral Sclerosis)
inferredcites →https://doi.org/10.1021/cr400388topenalex-snapshot
Quantum Chemical Studies of Mechanisms for Metalloenzymes
inferredcites →https://doi.org/10.1021/cr400458xopenalex-snapshot
Protein Design: Toward Functional Metalloenzymes
inferredcites →https://doi.org/10.1021/cr980430wopenalex-snapshot
Transferrin as a Metal Ion Mediator
inferredcites →https://doi.org/10.1021/ct050252wopenalex-snapshot
QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction
inferredcites →https://doi.org/10.1021/ct200812yopenalex-snapshot
Modeling Structural Coordination and Ligand Binding in Zinc Proteins with a Polarizable Potential
inferredcites →https://doi.org/10.1021/ct400055vopenalex-snapshot
Parameters for Molecular Dynamics Simulations of Manganese-Containing Metalloproteins
inferredcites →https://doi.org/10.1021/j100007a062openalex-snapshot
Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena
inferredcites →https://doi.org/10.1021/j150300a003openalex-snapshot
The Conceptions of Electrical Potential Difference between Two Phases and the Individual Activities of Ions
inferredcites →https://doi.org/10.1021/ja00022a010openalex-snapshot
Force field design for metalloproteins
inferredcites →https://doi.org/10.1021/ja052768vopenalex-snapshot
Ti(IV) Binds to Human Serum Transferrin More Tightly Than Does Fe(III)
inferredcites →https://doi.org/10.1021/ja0657556openalex-snapshot
Role of Zinc Content on the Catalytic Efficiency of B1 Metallo β-Lactamases
inferredcites →https://doi.org/10.1021/ja068149jopenalex-snapshot
Calorimetric, Spectroscopic, and Model Studies Provide Insight into the Transport of Ti(IV) by Human Serum Transferrin
inferredcites →https://doi.org/10.1021/ja9734096openalex-snapshot
Peptide Deformylase: A New Type of Mononuclear Iron Protein
inferredcites →https://doi.org/10.1021/jacs.5b09348openalex-snapshot
Chemomimetic Biocatalysis: Exploiting the Synthetic Potential of Cofactor-Dependent Enzymes To Create New Catalysts
inferredcites →https://doi.org/10.1021/jacs.8b11474openalex-snapshot
Predicting Site-Binding Modes of Ions and Water to Nucleic Acids Using Molecular Solvation Theory
inferredcites →https://doi.org/10.1021/jp063552yopenalex-snapshot
Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton
inferredcites →https://doi.org/10.1021/jp302771nopenalex-snapshot
Why Urease Is a Di-Nickel Enzyme whereas the CcrA β-Lactamase Is a Di-Zinc Enzyme
inferredcites →https://doi.org/10.1021/ol9028435openalex-snapshot
How an Enzyme Might Accelerate an Intramolecular Diels−Alder Reaction: Theozymes for the Formation of Salvileucalin B
inferredcites →https://doi.org/10.1038/43710openalex-snapshot
Structures of a histone deacetylase homologue bound to the TSA and SAHA inhibitors
inferredcites →https://doi.org/10.1038/nature07340openalex-snapshot
Protein-folding location can regulate manganese-binding versus copper- or zinc-binding
inferredcites →https://doi.org/10.1038/nbt1272openalex-snapshot
Dimethyl sulfoxide to vorinostat: development of this histone deacetylase inhibitor as an anticancer drug
inferredcites →https://doi.org/10.1038/nchembio.1223openalex-snapshot
Selective class IIa histone deacetylase inhibition via a nonchelating zinc-binding group
inferredcites →https://doi.org/10.1038/nprot.2013.172openalex-snapshot
Validation of metal-binding sites in macromolecular structures with the CheckMyMetal web server
inferredcites →https://doi.org/10.1038/nrg2485openalex-snapshot
The many roles of histone deacetylases in development and physiology: implications for disease and therapy
inferredcites →https://doi.org/10.1038/sj.cr.7310149openalex-snapshot
HDACs, histone deacetylation and gene transcription: from molecular biology to cancer therapeutics
inferredcites →https://doi.org/10.1039/b906690jopenalex-snapshot
The challenges of determining metal–protein affinities
inferredcites →https://doi.org/10.1039/b907148bopenalex-snapshot
Density functional theory for transition metals and transition metal chemistry
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Will molecular dynamics simulations of proteins ever reach equilibrium?
inferredcites →https://doi.org/10.1039/c6cp02247bopenalex-snapshot
Predictive methods for computational metalloenzyme redesign – a test case with carboxypeptidase A
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Using titanium complexes to defeat cancer: the view from the shoulders of titans
inferredcites →https://doi.org/10.1039/tf9363201333openalex-snapshot
Further considerations on the thermodynamics of chemical equilibria and reaction rates
inferredcites →https://doi.org/10.1042/bj0870258openalex-snapshot
The presence of acetyl groups in histones
inferredcites →https://doi.org/10.1063/1.1626543openalex-snapshot
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
inferredcites →https://doi.org/10.1063/1.1740409openalex-snapshot
High-Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases
inferredcites →https://doi.org/10.1063/1.1749657openalex-snapshot
Statistical Mechanics of Fluid Mixtures
inferredcites →https://doi.org/10.1063/1.3382344openalex-snapshot
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
inferredcites →https://doi.org/10.1073/pnas.0908954106openalex-snapshot
Chemoenzymatic elaboration of monosaccharides using engineered cytochrome P450 BM3 demethylases
inferredcites →https://doi.org/10.1073/pnas.1119303109openalex-snapshot
Cytotoxicity of a Ti(IV) compound is independent of serum proteins
inferredcites →https://doi.org/10.1073/pnas.51.5.786openalex-snapshot
ACETYLATION AND METHYLATION OF HISTONES AND THEIR POSSIBLE ROLE IN THE REGULATION OF RNA SYNTHESIS
inferredcites →https://doi.org/10.1074/jbc.270.7.3147openalex-snapshot
The Methionine Salvage Pathway in Klebsiella pneumoniae and Rat Liver
inferredcites →https://doi.org/10.1074/jbc.m311648200openalex-snapshot
A Role for Iron in an Ancient Carbonic Anhydrase
inferredcites →https://doi.org/10.1074/jbc.r114.588145openalex-snapshot
Metal Preferences and Metallation
inferredcites →https://doi.org/10.1080/00268976.2017.1333644openalex-snapshot
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
inferredcites →https://doi.org/10.1093/emboj/19.6.1176openalex-snapshot
Acetylation: a regulatory modification to rival phosphorylation?
inferredcites →https://doi.org/10.1093/nar/gkr365openalex-snapshot
MetalDetector v2.0: predicting the geometry of metal binding sites from protein sequence
inferredcites →https://doi.org/10.1098/rspa.1936.0060openalex-snapshot
The theory of reactions involving proton transfers
inferredcites →https://doi.org/10.1107/s0907444907000182openalex-snapshot
Structures of two mutants that probe the role in iron release of the dilysine pair in the N-lobe of human transferrin
inferredcites →https://doi.org/10.1111/j.1432-1033.1996.0387r.xopenalex-snapshot
Rationalization of the Strength of Metal Binding to Human Serum Transferrin
inferredcites →https://doi.org/10.1126/science.1085049openalex-snapshot
Transition Metal Speciation in the Cell: Insights from the Chemistry of Metal Ion Receptors
inferredcites →https://doi.org/10.1126/science.1175371openalex-snapshot
Lysine Acetylation Targets Protein Complexes and Co-Regulates Major Cellular Functions
inferredcites →https://doi.org/10.1146/annurev.pharmtox.45.120403.095825openalex-snapshot
CLINICAL DEVELOPMENT OF HISTONE DEACETYLASE INHIBITORS AS ANTICANCER AGENTS
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New and emerging HDAC inhibitors for cancer treatment
inferredcites →https://doi.org/10.1211/jpp.59.7.0004openalex-snapshot
Transferrin-conjugated solid lipid nanoparticles for enhanced delivery of quinine dihydrochloride to the brain
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Expression, Function of the Human Androgen-Responsive Gene AD11 in Prostate Cancer
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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In-Situ Fabrication of Zif-8 Decorated Tezontle for Enzyme Immobilization Towards Biodiesel Production
inferred← citeshttps://doi.org/10.1002/chem.202402468openalex-snapshot
Tutorial Review on the Set‐Up and Running of Quantum Mechanical Cluster Models for Enzymatic Reaction Mechanisms
inferred← citeshttps://doi.org/10.1007/s10534-024-00642-wopenalex-snapshot
Synthesis of metallic nanoparticles using biometabolites: mechanisms and applications
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00005-2openalex-snapshot
Chemical Bonding in Homogenous Catalysis – Seen Through the Eyes of Vibrational Spectroscopy
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The mechanistic insights into different aspects of promiscuity in metalloenzymes
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Theoretical characterization of Al(III) binding to KSPVPKSPVEEKG: Insights into the propensity of aluminum to interact with key sequences for neurofilament formation
inferred← citeshttps://doi.org/10.1021/acs.iecr.4c01774openalex-snapshot
β-Lactoglobulin Enhances Clay and Activated Carbon Binding and Protection Properties for Cadmium and Lead
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00827openalex-snapshot
BioMetAll: Identifying Metal-Binding Sites in Proteins from Backbone Preorganization
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c05099openalex-snapshot
Contrasting Effects of Inhibitors Li + and Be 2+ on Catalytic Cycle of Glycogen Synthase Kinase-3β
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Distal Mutations in the β-Clamp of DNA Polymerase III* Disrupt DNA Orientation and Affect Exonuclease Activity
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In situ fabrication of ZIF-8 decorated tezontle for enzyme immobilization towards biodiesel production
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Microbes vary strategically in their metalation of mononuclear enzymes
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Exploring the Mechanism of Catalysis with the Unified Reaction Valley Approach (URVA)—A Review
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