Research graph
References from DFT Investigation of 4-Mercaptoimidazole–Copper(I/II) Redox Chemistry and C2-Substituent Effects: A Minimal Scaffold Study of Ovothiol-Type Redox Cycling. Local targets link to admitted publications; unresolved targets remain external evidence.
Ovothiols, a Family of Redox-Active Mercaptohistidine Compounds from Marine Invertebrate Eggs
10.1021/bi00387a043 · 1987 · External reference
Shedding Light on Ovothiol Biosynthesis in Marine Metazoans
10.1038/srep21506 · 2016 · External reference
The Biosynthesis of Ovothiol A (N1-Methyl-4-mercaptohistidine)
10.1046/j.0014-2956.2001.02444.x · 2001 · External reference
Biological Chemistry of Naturally Occurring Thiols of Microbial and Marine Origin
10.1021/np049685x · 2005 · External reference
Ovothiol and Trypanothione as Antioxidants in Trypanosomatids
10.1016/s0166-6851(01)00285-7 · 2001 · External reference
Oxygen Binding, Activation, and Reduction to Water by Copper Proteins
10.1002/1521-3773(20011217)40:24<4570::aid-anie4570>3.0.co;2-4 · 2001 · External reference
Recent Advances in Understanding Blue Copper Proteins
10.1016/j.ccr.2010.12.008 · 2011 · External reference
Cysteine-Based Biomolecules Regulate Cellular Copper- and Redox-Homeostasis
10.1016/j.ccr.2025.216442 · 2025 · External reference
Thiol/Disulfide Redox States in Signaling and Sensing
10.3109/10409238.2013.764840 · 2013 · External reference
A Density Functional Theory Investigation into the Binding of the Antioxidants Ergothioneine and Ovothiol to Copper
10.1021/jp402514w · 2013 · External reference
First Principles Electrochemistry: Electrons and Protons Reacting as Independent Ions
10.1063/1.1516786 · 2002 · External reference
A Computational Investigation of the Binding of the Selenium Analogues of Ergothioneine and Ovothiol to Cu(I) and Cu(II) and the Effect of Binding on the Redox Potential of the Cu(II)/Cu(I) Redox Couple
10.1155/2019/9593467 · 2019 · External reference
Modeling the Mechanism of the Glutathione Peroxidase Mimic Ebselen
10.1021/ic201603v · 2011 · External reference
Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids
10.1021/acs.jpca.5b04136 · 2015 · External reference
Ab Initio Molecular Dynamics Study on the Interactions between Carboxylate Ions and Metal Ions in Water
10.1021/acs.jpcb.5b05616 · 2015 · External reference
Mechanism of Oligomerization Reactions of Silica
10.1021/jp063670l · 2006 · External reference
Elucidating the Role of Tetraethylammonium in the Silicate Condensation Reaction from Ab Initio Molecular Dynamics Simulations
10.1021/acs.jpcb.0c06607 · 2020 · External reference
The Relative Stability of Zeolite Precursor Tetraalkylammonium–Silicate Oligomer Complexes
10.1016/j.micromeso.2011.05.006 · 2011 · External reference
DFT Investigation of Hydroxyl Radical Scavenging Mechanisms in Bioactive Terpenoids from Syzygium nervosum
10.1038/s41598-026-56769-y · 2026 · External reference
10.1039/a703741d
10.1039/a703741d · External reference
Synthesis and Structure Reassignment of Mercaptohistidines of Marine Origin. Syntheses of L-Ovothiols A and C
10.1021/jo00228a060 · 1987 · External reference
A Cost-Effective Synthesis of Enantiopure Ovothiol A from L-Histidine, Its Natural Precursor
10.3998/ark.5550190.p008.872 · 2014 · External reference
Software for the Frontiers of Quantum Chemistry: An Overview of Developments in the Q-Chem 5 Package
10.1063/5.0055522 · 2021 · External reference
Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior
10.1103/physreva.38.3098 · 1988 · External reference
Density-Functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas
10.1103/physrevb.33.8822 · 1986 · External reference
Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy
10.1039/b508541a · 2005 · External reference
Auxiliary Basis Sets to Approximate Coulomb Potentials
10.1016/0009-2614(95)00621-a · 1995 · External reference
Accurate Coulomb-Fitting Basis Sets for H to Rn
10.1039/b515623h · 2006 · External reference
The IEF Version of the PCM Solvation Method: An Overview of a New Method Addressed to Study Molecular Solutes at the QM ab Initio Level
10.1016/s0166-1280(98)00553-3 · 1999 · External reference
Multiwfn: A Multifunctional Wavefunction Analyzer
10.1002/jcc.22885 · 2012 · External reference
Unresolved reference
External reference
A New Local Density Functional for Main-Group Thermochemistry, Transition Metal Bonding, Thermochemical Kinetics, and Noncovalent Interactions
10.1063/1.2370993 · 2006 · External reference
Unresolved reference
External reference
A Geometric Approach to Direct Minimization
10.1080/00268970110103642 · 2002 · External reference
Unresolved reference
External reference
Valence Bond Description of Antiferromagnetic Coupling in Transition Metal Dimers
10.1063/1.440939 · 1981 · External reference
Copper and Photocatalytic Synergistic Strategies for Radical Cyclization Reactions
10.1002/adsc.202400665 · 2024 · External reference
Carbon-Carbon Triple Bond Cleavage and Reconstitution to Achieve Aryl Amidation Using Nitrous Acid Esters
10.1038/s41467-025-56370-3 · 2025 · External reference
A Survey of Hammett Substituent Constants and Resonance and Field Parameters
10.1021/cr00002a004 · 1991 · External reference
Unresolved reference
External reference
Oxygen Binding, Activation, and Reduction to Water by Copper Proteins
10.1002/1521-3773(20011217)40:24<4570::aid-anie4570>3.0.co;2-4 · ExternalCitation · doi-reference
Copper and Photocatalytic Synergistic Strategies for Radical Cyclization Reactions
10.1002/adsc.202400665 · ExternalCitation · doi-reference
Multiwfn: A Multifunctional Wavefunction Analyzer
10.1002/jcc.22885 · ExternalCitation · doi-reference
Auxiliary Basis Sets to Approximate Coulomb Potentials
10.1016/0009-2614(95)00621-a · ExternalCitation · doi-reference
Recent Advances in Understanding Blue Copper Proteins
10.1016/j.ccr.2010.12.008 · ExternalCitation · doi-reference
Cysteine-Based Biomolecules Regulate Cellular Copper- and Redox-Homeostasis
10.1016/j.ccr.2025.216442 · ExternalCitation · doi-reference
The Relative Stability of Zeolite Precursor Tetraalkylammonium–Silicate Oligomer Complexes
10.1016/j.micromeso.2011.05.006 · ExternalCitation · doi-reference
The IEF Version of the PCM Solvation Method: An Overview of a New Method Addressed to Study Molecular Solutes at the QM ab Initio Level
10.1016/s0166-1280(98)00553-3 · ExternalCitation · doi-reference
Ovothiol and Trypanothione as Antioxidants in Trypanosomatids
10.1016/s0166-6851(01)00285-7 · ExternalCitation · doi-reference
Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids
10.1021/acs.jpca.5b04136 · ExternalCitation · doi-reference
Elucidating the Role of Tetraethylammonium in the Silicate Condensation Reaction from Ab Initio Molecular Dynamics Simulations
10.1021/acs.jpcb.0c06607 · ExternalCitation · doi-reference
Ab Initio Molecular Dynamics Study on the Interactions between Carboxylate Ions and Metal Ions in Water
10.1021/acs.jpcb.5b05616 · ExternalCitation · doi-reference
Ovothiols, a Family of Redox-Active Mercaptohistidine Compounds from Marine Invertebrate Eggs
10.1021/bi00387a043 · ExternalCitation · doi-reference
A Survey of Hammett Substituent Constants and Resonance and Field Parameters
10.1021/cr00002a004 · ExternalCitation · doi-reference
Modeling the Mechanism of the Glutathione Peroxidase Mimic Ebselen
10.1021/ic201603v · ExternalCitation · doi-reference
Synthesis and Structure Reassignment of Mercaptohistidines of Marine Origin. Syntheses of L-Ovothiols A and C
10.1021/jo00228a060 · ExternalCitation · doi-reference
Mechanism of Oligomerization Reactions of Silica
10.1021/jp063670l · ExternalCitation · doi-reference
A Density Functional Theory Investigation into the Binding of the Antioxidants Ergothioneine and Ovothiol to Copper
10.1021/jp402514w · ExternalCitation · doi-reference
Biological Chemistry of Naturally Occurring Thiols of Microbial and Marine Origin
10.1021/np049685x · ExternalCitation · doi-reference
Carbon-Carbon Triple Bond Cleavage and Reconstitution to Achieve Aryl Amidation Using Nitrous Acid Esters
10.1038/s41467-025-56370-3 · ExternalCitation · doi-reference
DFT Investigation of Hydroxyl Radical Scavenging Mechanisms in Bioactive Terpenoids from Syzygium nervosum
10.1038/s41598-026-56769-y · ExternalCitation · doi-reference
Shedding Light on Ovothiol Biosynthesis in Marine Metazoans
10.1038/srep21506 · ExternalCitation · doi-reference
10.1039/a703741d
10.1039/a703741d · ExternalCitation · doi-reference
Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy
10.1039/b508541a · ExternalCitation · doi-reference
Accurate Coulomb-Fitting Basis Sets for H to Rn
10.1039/b515623h · ExternalCitation · doi-reference
The Biosynthesis of Ovothiol A (N1-Methyl-4-mercaptohistidine)
10.1046/j.0014-2956.2001.02444.x · ExternalCitation · doi-reference
First Principles Electrochemistry: Electrons and Protons Reacting as Independent Ions
10.1063/1.1516786 · ExternalCitation · doi-reference
A New Local Density Functional for Main-Group Thermochemistry, Transition Metal Bonding, Thermochemical Kinetics, and Noncovalent Interactions
10.1063/1.2370993 · ExternalCitation · doi-reference
Valence Bond Description of Antiferromagnetic Coupling in Transition Metal Dimers
10.1063/1.440939 · ExternalCitation · doi-reference
Software for the Frontiers of Quantum Chemistry: An Overview of Developments in the Q-Chem 5 Package
10.1063/5.0055522 · ExternalCitation · doi-reference
A Geometric Approach to Direct Minimization
10.1080/00268970110103642 · ExternalCitation · doi-reference
Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior
10.1103/physreva.38.3098 · ExternalCitation · doi-reference
Density-Functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas
10.1103/physrevb.33.8822 · ExternalCitation · doi-reference
A Computational Investigation of the Binding of the Selenium Analogues of Ergothioneine and Ovothiol to Cu(I) and Cu(II) and the Effect of Binding on the Redox Potential of the Cu(II)/Cu(I) Redox Couple
10.1155/2019/9593467 · ExternalCitation · doi-reference
Thiol/Disulfide Redox States in Signaling and Sensing
10.3109/10409238.2013.764840 · ExternalCitation · doi-reference
A Cost-Effective Synthesis of Enantiopure Ovothiol A from L-Histidine, Its Natural Precursor
10.3998/ark.5550190.p008.872 · ExternalCitation · doi-reference
