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Single-molecule junction spontaneously restored by DNA zipper

Nature communications, 2021-10, Vol.12 (1), p.5762-5762, Article 5762

2021

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Proposal of novel natural inhibitors of severe acute respiratory syndrome coronavirus 2 main protease: Molecular docking and ab initio fragment molecular orbital calculations

Biophysical chemistry, 2021-08, Vol.275, p.106608-106608, Article 106608

2021

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In Silico Design of Natural Inhibitors of ApoE4 from the Plant Moringa oleifera : Molecular Docking and Ab Initio Fragment Molecular Orbital Calculations

Molecules (Basel, Switzerland), 2023-12, Vol.28 (24), p.8035

2023

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Natural inhibitors for severe acute respiratory syndrome coronavirus 2 main protease from Moringa oleifera, Aloe vera, and Nyctanthes arbor-tristis: molecular docking and ab initio fragment molecular orbital calculations

Structural chemistry, 2022-10, Vol.33 (5), p.1771-1788

2022

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FMODB: The World’s First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method

Journal of chemical information and modeling, 2021-02, Vol.61 (2), p.777-794

2021

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FMO calculations for zinc metalloprotease:Fragmentation of amino-acid residues coordinated to zinc ion

Chem-Bio Informatics Journal, 2022/05/12, Vol.22, pp.21-25

2022

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Ligand chirality can affect histidine protonation of vitamin-D receptor: ab initio molecular orbital calculations in water

The Journal of steroid biochemistry and molecular biology, 2019-02, Vol.186, p.89-95

2019

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Proposal of novel inhibitors for vitamin-D receptor: Molecular docking, molecular mechanics and ab initio molecular orbital simulations

Biophysical chemistry, 2021-03, Vol.270, p.106540, Article 106540

2021

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Specific interactions between the alkaline protease of P. aeruginosa and its natural peptide inhibitor: ab initio molecular simulations

Journal of molecular modeling, 2022-01, Vol.28 (1), p.10, Article 10

2022

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Specific interactions between vitamin-D receptor and its ligands: Ab initio molecular orbital calculations in water

The Journal of steroid biochemistry and molecular biology, 2017-07, Vol.171, p.75-79

2017

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Proposal of potent inhibitors for vitamin-D receptor based on ab initio fragment molecular orbital calculations

Journal of molecular graphics & modelling, 2018-03, Vol.80, p.320-326

2018

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Specific interactions between zinc metalloproteinase and its inhibitors: Ab initio fragment molecular orbital calculations

Journal of molecular graphics & modelling, 2017-08, Vol.75, p.277-286

2017

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Specific interactions between androgen receptor and its ligand: ab initio molecular orbital calculations in water

Journal of molecular graphics & modelling, 2017-08, Vol.75, p.383-389

2017

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Structural change of retinoic-acid receptor-related orphan receptor induced by binding of inverse-agonist: Molecular dynamics and ab initio molecular orbital simulations

Computational and structural biotechnology journal, 2020-01, Vol.18, p.1676-1685

2020

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Proposal of Potent Inhibitors for a Bacterial Cell Division Protein FtsZ: Molecular Simulations Based on Molecular Docking and ab Initio Molecular Orbital Calculations

Antibiotics (Basel), 2020-11, Vol.9 (12), p.846

2020

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Specific interactions between lactose repressor protein and DNA affected by ligand binding: Ab initio molecular orbital calculations

Journal of computational chemistry, 2011-06, Vol.32 (8), p.1661-1670

2011

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Ab initio molecular simulations for proposing potent inhibitors to butyrylcholinesterases

Journal of molecular graphics & modelling, 2014-11, Vol.54, p.54-61

2014

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A combined DFT/Green’s function study on electrical conductivity through DNA duplex between Au electrodes

Chemical physics letters, 2009-06, Vol.474 (4), p.362-365

2009

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Change in specific interactions between lactose repressor protein and DNA induced by ligand binding: molecular dynamics and molecular orbital calculations

Molecular simulation, 2016-02, Vol.42 (3), p.242-256

2016

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Influence of solvating water molecules on the attacking mechanisms of OH-radical to DNA base pairs: DFT calculations in explicit waters

Structural chemistry, 2016-12, Vol.27 (6), p.1793-1806

2016

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The structure of Watson–Crick DNA base pairs obtained by MP2 optimization

Chemical physics letters, 2005-03, Vol.404 (1), p.164-170

2005

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Ab initio molecular simulations on specific interactions between amyloid beta and monosaccharides

Chemical physics letters, 2012-09, Vol.547, p.89-96

2012

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A combined molecular dynamics/density-functional theoretical study on the structure and electronic properties of hydrating water molecules in the minor groove of decameric DNA duplex

Chemical physics letters, 2007-06, Vol.441 (1), p.136-142

2007

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Molecular orbital calculations on lithium absorption in boron- or nitrogen-substituted disordered carbon

Carbon (New York), 2000, Vol.38 (1), p.65-75

Kurita, Noriyuki

2000

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Structure-based analysis of the molecular recognitions between HIV-1 TAR-RNA and transcription factor nuclear factor-kappaB (NFkB)

Current topics in medicinal chemistry, 2012-04, Vol.12 (8), p.814

2012

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Single-molecule junction spontaneously restored by DNA zipper

Proposal of novel natural inhibitors of severe acute respiratory syndrome coronavirus 2 main protease: Molecular docking and ab initio fragment molecular orbital calculations

In Silico Design of Natural Inhibitors of ApoE4 from the Plant Moringa oleifera : Molecular Docking and Ab Initio Fragment Molecular Orbital Calculations

Natural inhibitors for severe acute respiratory syndrome coronavirus 2 main protease from Moringa oleifera, Aloe vera, and Nyctanthes arbor-tristis: molecular docking and ab initio fragment molecular orbital calculations

FMODB: The World’s First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method

FMO calculations for zinc metalloprotease:Fragmentation of amino-acid residues coordinated to zinc ion

Ligand chirality can affect histidine protonation of vitamin-D receptor: ab initio molecular orbital calculations in water

Proposal of novel inhibitors for vitamin-D receptor: Molecular docking, molecular mechanics and ab initio molecular orbital simulations

Specific interactions between the alkaline protease of P. aeruginosa and its natural peptide inhibitor: ab initio molecular simulations

Specific interactions between vitamin-D receptor and its ligands: Ab initio molecular orbital calculations in water

Proposal of potent inhibitors for vitamin-D receptor based on ab initio fragment molecular orbital calculations

Specific interactions between zinc metalloproteinase and its inhibitors: Ab initio fragment molecular orbital calculations

Specific interactions between androgen receptor and its ligand: ab initio molecular orbital calculations in water

Structural change of retinoic-acid receptor-related orphan receptor induced by binding of inverse-agonist: Molecular dynamics and ab initio molecular orbital simulations

Proposal of Potent Inhibitors for a Bacterial Cell Division Protein FtsZ: Molecular Simulations Based on Molecular Docking and ab Initio Molecular Orbital Calculations

Specific interactions between lactose repressor protein and DNA affected by ligand binding: Ab initio molecular orbital calculations

Ab initio molecular simulations for proposing potent inhibitors to butyrylcholinesterases

A combined DFT/Green’s function study on electrical conductivity through DNA duplex between Au electrodes

Change in specific interactions between lactose repressor protein and DNA induced by ligand binding: molecular dynamics and molecular orbital calculations

Influence of solvating water molecules on the attacking mechanisms of OH-radical to DNA base pairs: DFT calculations in explicit waters

The structure of Watson–Crick DNA base pairs obtained by MP2 optimization

Ab initio molecular simulations on specific interactions between amyloid beta and monosaccharides

A combined molecular dynamics/density-functional theoretical study on the structure and electronic properties of hydrating water molecules in the minor groove of decameric DNA duplex

Molecular orbital calculations on lithium absorption in boron- or nitrogen-substituted disordered carbon

Structure-based analysis of the molecular recognitions between HIV-1 TAR-RNA and transcription factor nuclear factor-kappaB (NFkB)

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