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Mechanistic Study on Catalytic Disproportionation of Hydrazine by a Protic Pincer‐Type Iron Complex through Proton‐Coupled Electron Transfer

European journal of inorganic chemistry, 2020-04, Vol.2020 (15-16), p.1472-1482

2020

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A QSAR study on the inhibition mechanism of matrix metalloproteinase-12 by arylsulfone analogs based on molecular orbital calculations

Organic & biomolecular chemistry, 2015-01, Vol.13 (3), p.793-806

2015

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Osmotic pressure effects identify dehydration upon cytochrome c-cytochrome c oxidase complex formation contributing to a specific electron pathway formation

Biochemical journal, 2020-04, Vol.477 (8), p.1565-1578

2020

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Energetic Mechanism of Cytochrome c-Cytochrome c Oxidase Electron Transfer Complex Formation under Turnover Conditions Revealed by Mutational Effects and Docking Simulation

The Journal of biological chemistry, 2016-07, Vol.291 (29), p.15320-15331

2016

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Asking the right questions for mutagenicity prediction from BioMedical text

NPJ systems biology and applications, 2023-12, Vol.9 (1), p.63-63, Article 63

2023

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Influence of oligonucleotides structures for separation of diastereomers by capillary electrophoresis method using polyvinylpyrrolidone 1,300,000

Journal of Chromatography A, 2024-06, Vol.1725, p.464945, Article 464945

2024

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In Vitro Metabolism of 2-Methoxy-N-[3-[4-[3-methyl-4-[(6-methyl- 3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide (CP-724,714) by Aldehyde Oxidase and Predicting Its Percent Contribution Relative to CYP-Mediated Metabolism

Drug metabolism and disposition, 2023-08, Vol.51 (8), p.962-969

2023

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Optimizing machine-learning models for mutagenicity prediction through better feature selection

Mutagenesis, 2022-10, Vol.37 (3-4), p.191-202

2022

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A QSAR study on the inhibition mechanism of matrix metalloproteinase-12 by arylsulfone analogs based on molecular orbital calculationsElectronic supplementary information (ESI) available: Additional tables and figures for computational results in this work are presented in Tables S1-S5 and Fig. S1-S4. See DOI: 10.1039/c4ob01843e

2014-12

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Correlation Analyses on Binding Affinity of Substituted Benzenesulfonamides with Carbonic Anhydrase Using ab Initio MO Calculations on Their Complex Structures

Journal of chemical information and modeling, 2010-05, Vol.50 (5), p.850-860

2010

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Correlation Analyses on Binding Affinity of Sialic Acid Analogues with Influenza Virus Neuraminidase-1 Using ab Initio MO Calculations on Their Complex Structures

Journal of chemical information and modeling, 2010-10, Vol.50 (10), p.1796-1805

2010

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Density Functional Theory Study of Hydrogen Atom Abstraction from a Series of para-Substituted Phenols: Why is the Hammett σp + Constant Able to Represent Radical Reaction Rates?

Journal of organic chemistry, 2011-06, Vol.76 (11), p.4564-4570

2011

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Correlation Analyses on Binding Affinity of Sialic Acid Analogues and Anti-Influenza Drugs with Human Neuraminidase Using ab Initio MO Calculations on Their Complex Structures – LERE-QSAR Analysis (IV)

Journal of chemical information and modeling, 2011-10, Vol.51 (10), p.2706-2716

2011

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Modeling of Human Neuraminidase-1 and Its Validation by LERE-Correlation Analysis

Chem-Bio Informatics Journal, 2013, Vol.13, pp.30-44

2013

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Reassessment of Hammett σ as an effective parameter representing intermolecular interaction energy—links between traditional and modern QSAR approaches

Bioorganic & medicinal chemistry letters, 2012-01, Vol.22 (1), p.124-128

2012

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Combined QM/MM (ONIOM) and QSAR Approach to the Study of Complex Formation of Matrix Metalloproteinase‑9 with a Series of Biphenylsulfonamides–LERE-QSAR Analysis (V)

The journal of physical chemistry. B, 2012-08, Vol.116 (34), p.10283-10289

2012

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Reassessment of Hammett Ief as an effective parameter representing intermolecular interaction energy -- links between traditional and modern QSAR approaches

Bioorganic & medicinal chemistry letters, 2012-01, Vol.22 (1), p.124-128

2012

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Novel pH-dependent regulation of human cytosolic sialidase 2 (NEU2) activities by siastatin B and structural prediction of NEU2/siastatin B complex

Biochemistry and biophysics reports, 2015-12, Vol.4, p.234-242

2015

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Expression and molecular dynamics studies on effect of amino acid substitutions at Arg344 in human cathepsin A on the protein local conformation

Biochimica et biophysica acta, 2009-11, Vol.1794 (11), p.1693-1699

2009

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インシリコ創薬に向けて：架橋水と電子分極効果の重要性

ファルマシア, 2014, Vol.50(5), pp.446-446

比多岡, 清司

2014

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Density functional theory study of hydrogen atom abstraction from a series of para-substituted phenols: why is the Hammett σ(p)+ constant able to represent radical reaction rates?

Journal of organic chemistry, 2011-06, Vol.76 (11), p.4564-4570

2011

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Mechanistic Study on Catalytic Disproportionation of Hydrazine by a Protic Pincer‐Type Iron Complex through Proton‐Coupled Electron Transfer

A QSAR study on the inhibition mechanism of matrix metalloproteinase-12 by arylsulfone analogs based on molecular orbital calculations

Osmotic pressure effects identify dehydration upon cytochrome c-cytochrome c oxidase complex formation contributing to a specific electron pathway formation

Energetic Mechanism of Cytochrome c-Cytochrome c Oxidase Electron Transfer Complex Formation under Turnover Conditions Revealed by Mutational Effects and Docking Simulation

Asking the right questions for mutagenicity prediction from BioMedical text

Influence of oligonucleotides structures for separation of diastereomers by capillary electrophoresis method using polyvinylpyrrolidone 1,300,000

In Vitro Metabolism of 2-Methoxy-N-[3-[4-[3-methyl-4-[(6-methyl- 3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide (CP-724,714) by Aldehyde Oxidase and Predicting Its Percent Contribution Relative to CYP-Mediated Metabolism

Optimizing machine-learning models for mutagenicity prediction through better feature selection

Correlation Analyses on Binding Affinity of Substituted Benzenesulfonamides with Carbonic Anhydrase Using ab Initio MO Calculations on Their Complex Structures

Correlation Analyses on Binding Affinity of Sialic Acid Analogues with Influenza Virus Neuraminidase-1 Using ab Initio MO Calculations on Their Complex Structures

Density Functional Theory Study of Hydrogen Atom Abstraction from a Series of para-Substituted Phenols: Why is the Hammett σp + Constant Able to Represent Radical Reaction Rates?

Correlation Analyses on Binding Affinity of Sialic Acid Analogues and Anti-Influenza Drugs with Human Neuraminidase Using ab Initio MO Calculations on Their Complex Structures – LERE-QSAR Analysis (IV)

Modeling of Human Neuraminidase-1 and Its Validation by LERE-Correlation Analysis

Reassessment of Hammett σ as an effective parameter representing intermolecular interaction energy—links between traditional and modern QSAR approaches

Combined QM/MM (ONIOM) and QSAR Approach to the Study of Complex Formation of Matrix Metalloproteinase‑9 with a Series of Biphenylsulfonamides–LERE-QSAR Analysis (V)

Reassessment of Hammett Ief as an effective parameter representing intermolecular interaction energy -- links between traditional and modern QSAR approaches

Novel pH-dependent regulation of human cytosolic sialidase 2 (NEU2) activities by siastatin B and structural prediction of NEU2/siastatin B complex

Expression and molecular dynamics studies on effect of amino acid substitutions at Arg344 in human cathepsin A on the protein local conformation

インシリコ創薬に向けて：架橋水と電子分極効果の重要性

Density functional theory study of hydrogen atom abstraction from a series of para-substituted phenols: why is the Hammett σ(p)+ constant able to represent radical reaction rates?

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