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Structural Fluctuations of Aromatic Residues in an Apo-Form Reveal Cryptic Binding Sites: Implications for Fragment-Based Drug Design

The journal of physical chemistry. B, 2020-11, Vol.124 (45), p.9977-9986

2020

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A2B adenosine receptor inhibition by the dihydropyridine calcium channel blocker nifedipine involves colonic fluid secretion

Scientific reports, 2020-02, Vol.10 (1), p.3555-3555, Article 3555

2020

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Prediction of Protein−compound Binding Energies from Known Activity Data: Docking‐score‐based Method and its Applications

Molecular informatics, 2018-07, Vol.37 (6-7), p.e1700120-n/a

2018

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Virtual-system-coupled adaptive umbrella sampling to compute free-energy landscape for flexible molecular docking

Journal of computational chemistry, 2015-07, Vol.36 (20), p.1489-1501

2015

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Elastic properties of dynein motor domain obtained from all-atom molecular dynamics simulations

Protein engineering, design and selection, 2016-08, Vol.29 (8), p.317-325

2016

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Prediction of Passive Membrane Permeability by Semi‐Empirical Method Considering Viscous and Inertial Resistances and Different Rates of Conformational Change and Diffusion

Molecular informatics, 2020-01, Vol.39 (1-2), p.e1900071-n/a

2020

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Miscellaneous Topics in Computer-Aided Drug Design: Synthetic Accessibility and GPU Computing, and Other Topics

Current pharmaceutical design, 2016-01, Vol.22 (23), p.3555-3568

2016

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myPresto/omegagene: a GPU-accelerated molecular dynamics simulator tailored for enhanced conformational sampling methods with a non-Ewald electrostatic scheme

Biophysics and Physicobiology, 2016, Vol.13, pp.209-216

2016

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In Silico Fragment Screening by Replica Generation (FSRG) Method for Fragment-Based Drug Design

Journal of Chemical Information and Modeling, 2009-04, Vol.49 (4), p.925-933

2009

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Molecular Dynamics Simulations Accelerated by GPU for Biological Macromolecules with a Non-Ewald Scheme for Electrostatic Interactions

Journal of chemical theory and computation, 2013-12, Vol.9 (12), p.5599-5609

2013

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Variation of free-energy landscape of the p53 C-terminal domain induced by acetylation: Enhanced conformational sampling

Journal of computational chemistry, 2016-12, Vol.37 (31), p.2687-2700

2016

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Elastic Property of Dynein Motor Domain Obtained from All-Atom Molecular Dynamics Simulations in Explicit Water

Biophysical journal, 2015-01, Vol.108 (2), p.466a-466a

2015

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Molecular Dynamics Simulations of Dynein Motor Domain in Explicit Water

Biophysical journal, 2014-01, Vol.106 (2), p.664a-664a

2014

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A 2B adenosine receptor inhibition by the dihydropyridine calcium channel blocker nifedipine involves colonic fluid secretion

Scientific reports, 2020-02, Vol.10 (1), p.3555

2020

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Exhaustive comparison and classification of ligand‐binding surfaces in proteins

Protein science, 2013-10, Vol.22 (10), p.1379-1391

2013

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Synthesis and biological comparison of enantiomers of mepenzolate bromide, a muscarinic receptor antagonist with bronchodilatory and anti-inflammatory activities

Bioorganic & medicinal chemistry, 2014-07, Vol.22 (13), p.3488-3497

2014

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2P447 OdaibaDock : Protein-Protein docking system using a high-performance FFT algorithm on BlueGene/L(48. Bioinformatics, genomics and proteomics (II),Poster Session,Abstract,Meeting Program of EABS & BSJ 2006)

Seibutsu Butsuri, 2006/10/01, Vol.46(supplement2), pp.S407

2006

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1P155 Elastic property of dynein motor domain obtained from all-atom molecular dynamic simulations in explicit water(11. Molecular motor,Poster,The 52nd Annual Meeting of the Biophysical Society of Japan(BSJ2014))

Seibutsu Butsuri, 2014/08/20, Vol.54(supplement1-2), pp.S166

2014

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1P155 溶媒を陽に考慮した全原子分子動力学シミュレーションから得られたダイニンの弾性(11. 分子モーター,ポスター,第52回日本生物物理学会年会(2014年度))

生物物理, 2014/08/20, Vol.54(supplement1-2), pp.S166

2014

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3B1010 ダイニンモータードメインの溶液中の分子動力学シミュレーション(蛋白質-構造機能相関III:動態,生体リズム,口頭発表,日本生物物理学会第50回年会(2012年度))

生物物理, 2012/08/15, Vol.52(supplement), pp.S58

2012

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3B1010 Molecular dynamics simulations of dynein motor domain in explicit water(Proteins:Structure & Function III:Dynamics and Circadian Rhythm,Oral Presentation,The 50th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri, 2012/08/15, Vol.52(supplement), pp.S58

2012

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Quantitative analysis of aggregation-solubility relationship by in-silico solubility prediction

International journal of high throughput screening, 2010-06, Vol.1, p.99

2010

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Development of Integrated Retrieval System for Material Databases

Joho Chishiki Gakkaishi, 2005/09/16, Vol.15(3), pp.31-35

2005

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Development of Integrated Retrieval System for Material Databases

Journal of Japan Society of Information and Knowledge, 2005, Vol.15 (3), p.31-35

2005

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材料データベースの統合検索システムの開発

情報知識学会誌, 2005/09/16, Vol.15(3), pp.31-35

2005

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Structural Fluctuations of Aromatic Residues in an Apo-Form Reveal Cryptic Binding Sites: Implications for Fragment-Based Drug Design

A2B adenosine receptor inhibition by the dihydropyridine calcium channel blocker nifedipine involves colonic fluid secretion

Prediction of Protein−compound Binding Energies from Known Activity Data: Docking‐score‐based Method and its Applications

Virtual-system-coupled adaptive umbrella sampling to compute free-energy landscape for flexible molecular docking

Elastic properties of dynein motor domain obtained from all-atom molecular dynamics simulations

Prediction of Passive Membrane Permeability by Semi‐Empirical Method Considering Viscous and Inertial Resistances and Different Rates of Conformational Change and Diffusion

Miscellaneous Topics in Computer-Aided Drug Design: Synthetic Accessibility and GPU Computing, and Other Topics

myPresto/omegagene: a GPU-accelerated molecular dynamics simulator tailored for enhanced conformational sampling methods with a non-Ewald electrostatic scheme

In Silico Fragment Screening by Replica Generation (FSRG) Method for Fragment-Based Drug Design

Molecular Dynamics Simulations Accelerated by GPU for Biological Macromolecules with a Non-Ewald Scheme for Electrostatic Interactions

Variation of free-energy landscape of the p53 C-terminal domain induced by acetylation: Enhanced conformational sampling

Elastic Property of Dynein Motor Domain Obtained from All-Atom Molecular Dynamics Simulations in Explicit Water

Molecular Dynamics Simulations of Dynein Motor Domain in Explicit Water

A 2B adenosine receptor inhibition by the dihydropyridine calcium channel blocker nifedipine involves colonic fluid secretion

Exhaustive comparison and classification of ligand‐binding surfaces in proteins

Synthesis and biological comparison of enantiomers of mepenzolate bromide, a muscarinic receptor antagonist with bronchodilatory and anti-inflammatory activities

2P447 OdaibaDock : Protein-Protein docking system using a high-performance FFT algorithm on BlueGene/L(48. Bioinformatics, genomics and proteomics (II),Poster Session,Abstract,Meeting Program of EABS & BSJ 2006)

1P155 Elastic property of dynein motor domain obtained from all-atom molecular dynamic simulations in explicit water(11. Molecular motor,Poster,The 52nd Annual Meeting of the Biophysical Society of Japan(BSJ2014))

1P155 溶媒を陽に考慮した全原子分子動力学シミュレーションから得られたダイニンの弾性(11. 分子モーター,ポスター,第52回日本生物物理学会年会(2014年度))

3B1010 ダイニンモータードメインの溶液中の分子動力学シミュレーション(蛋白質-構造機能相関III:動態,生体リズム,口頭発表,日本生物物理学会第50回年会(2012年度))

3B1010 Molecular dynamics simulations of dynein motor domain in explicit water(Proteins:Structure & Function III:Dynamics and Circadian Rhythm,Oral Presentation,The 50th Annual Meeting of the Biophysical Society of Japan)

Quantitative analysis of aggregation-solubility relationship by in-silico solubility prediction

Development of Integrated Retrieval System for Material Databases

Development of Integrated Retrieval System for Material Databases

材料データベースの統合検索システムの開発

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