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Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method

Journal of computational chemistry, 2015-11, Vol.36 (30), p.2209-2218

2015

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Metabolic Profiling of Developing Pear Fruits Reveals Dynamic Variation in Primary and Secondary Metabolites, Including Plant Hormones

PloS one, 2015-07, Vol.10 (7), p.e0131408-e0131408

2015

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Theoretical study on photo-induced processes of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium halide species: an application of constrained density functional theory

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (6), p.3911-3917

2018

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Intermolecular electron transfer states of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium iodide obtained by constrained density functional theory

Physical chemistry chemical physics : PCCP, 2016-07, Vol.18 (27), p.17795-17798

2016

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Discovery of a cystathionine γ-lyase (CSE) selective inhibitor targeting active-site pyridoxal 5′-phosphate (PLP) via Schiff base formation

Scientific reports, 2023-09, Vol.13 (1), p.16456-16456, Article 16456

2023

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Quantum chemical analysis of reaction indices and reaction path for drug molecules

Journal of physics. Conference series, 2019-10, Vol.1290 (1), p.12021

2019

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Trimer effects in fragment molecular orbital-linear combination of molecular orbitals calculation of one-electron orbitals for biomolecules

The Journal of chemical physics, 2013-09, Vol.139 (9), p.094113-094113

2013

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MicroRNA-10b is overexpressed in pancreatic cancer, promotes its invasiveness, and correlates with a poor prognosis

Surgery, 2011-11, Vol.150 (5), p.916-922

2011

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BRCAness as a Biomarker for Predicting Prognosis and Response to Anthracycline-Based Adjuvant Chemotherapy for Patients with Triple-Negative Breast Cancer

PloS one, 2016-12, Vol.11 (12), p.e0167016-e0167016

2016

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Use of the Multilayer Fragment Molecular Orbital Method to Predict the Rank Order of Protein–Ligand Binding Affinities: A Case Study Using Tankyrase 2 Inhibitors

ACS omega, 2018-04, Vol.3 (4), p.4475-4485

2018

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Molecular dynamics study on DNA damage by tritium disintegration

Japanese Journal of Applied Physics, 2020-01, Vol.59 (SA), p.SAAE01

2020

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A quantum chemistry study of Ds-Pa unnatural DNA base pair

International journal of quantum chemistry, 2013-02, Vol.113 (4), p.504-509

2013

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Time-dependent density functional theory calculations for core-excited states: Assessment of standard exchange-correlation functionals and development of a novel hybrid functional

The Journal of chemical physics, 2006-03, Vol.124 (9), p.094105-094105-9

2006

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Intravenous Immunoglobulin Therapy for Autoantibody-Positive Cerebellar Ataxia

Internal Medicine, 2009, Vol.48(10), pp.783-790

2009

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Stenotic ischemic enteritis secondary to intraperitoneal band infiltration: a case report

Nippon Shokakibyo Gakkai Zasshi, 2022/06/10, Vol.119(6), pp.566-572

2022

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Structural Changes in Tritium-Substituted Polymeric Materials by Beta Decays: A Molecular Dynamics Study

Plasma and Fusion Research, 2019/08/14, Vol.14, pp.3401106-3401106

2019

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Measurement of Fluoride in Human Urine by Headspace Gas Chromatography-Mass Spectrometer

Biomedical Research on Trace Elements, 2016/05/25, Vol.27(1), pp.15-22

2016

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Computational strategy for studying structural change of tritium-substituted macromolecules by a beta decay to helium-3

Journal of Advanced Simulation in Science and Engineering, 2019, Vol.6 (1), p.94-99

2019

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索状物の関与が疑われた狭窄型虚血性小腸炎の1例

日本消化器病学会雑誌, 2022/06/10, Vol.119(6), pp.566-572

2022

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Application of order-N first-principles DFT calculations with temperature controlled molecular dynamics to biomolecular system

Journal of physics. Conference series, 2018-12, Vol.1136 (1), p.12025

2018

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Classification of Cerebellar Atrophy Using Voxel-based Morphometry and SPECT with an Easy Z-score Imaging System

Internal Medicine, 2010, Vol.49(6), pp.535-541

2010

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Theoretical study on photo-induced processes of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium halide species: an application of constrained density functional theoryElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp07877c

2018-02

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Linear-scaling first-principles molecular dynamics of complex biological systems with the Conquest code

Japanese Journal of Applied Physics, 2016-11, Vol.55 (11), p.1102

2016

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Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method

Metabolic Profiling of Developing Pear Fruits Reveals Dynamic Variation in Primary and Secondary Metabolites, Including Plant Hormones

Theoretical study on photo-induced processes of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium halide species: an application of constrained density functional theory

Intermolecular electron transfer states of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium iodide obtained by constrained density functional theory

Discovery of a cystathionine γ-lyase (CSE) selective inhibitor targeting active-site pyridoxal 5′-phosphate (PLP) via Schiff base formation

Quantum chemical analysis of reaction indices and reaction path for drug molecules

Gastrointestinal endoscopy in the era of the acute pandemic of coronavirus disease 2019: Recommendations by Japan Gastroenterological Endoscopy Society (Issued on April 9th, 2020)

Trimer effects in fragment molecular orbital-linear combination of molecular orbitals calculation of one-electron orbitals for biomolecules

MicroRNA-10b is overexpressed in pancreatic cancer, promotes its invasiveness, and correlates with a poor prognosis

BRCAness as a Biomarker for Predicting Prognosis and Response to Anthracycline-Based Adjuvant Chemotherapy for Patients with Triple-Negative Breast Cancer

Use of the Multilayer Fragment Molecular Orbital Method to Predict the Rank Order of Protein–Ligand Binding Affinities: A Case Study Using Tankyrase 2 Inhibitors

Molecular dynamics study on DNA damage by tritium disintegration

A quantum chemistry study of Ds-Pa unnatural DNA base pair

Clinical Questions and Answers on Gastrointestinal Endoscopy during the Novel Coronavirus Disease 2019 pandemic

Time-dependent density functional theory calculations for core-excited states: Assessment of standard exchange-correlation functionals and development of a novel hybrid functional

Intravenous Immunoglobulin Therapy for Autoantibody-Positive Cerebellar Ataxia

Stenotic ischemic enteritis secondary to intraperitoneal band infiltration: a case report

Structural Changes in Tritium-Substituted Polymeric Materials by Beta Decays: A Molecular Dynamics Study

Measurement of Fluoride in Human Urine by Headspace Gas Chromatography-Mass Spectrometer

Computational strategy for studying structural change of tritium-substituted macromolecules by a beta decay to helium-3

索状物の関与が疑われた狭窄型虚血性小腸炎の1例

Application of order-N first-principles DFT calculations with temperature controlled molecular dynamics to biomolecular system

Classification of Cerebellar Atrophy Using Voxel-based Morphometry and SPECT with an Easy Z-score Imaging System

Theoretical study on photo-induced processes of 1-methyl-3-(N-(1,8-naphthalimidyl)ethyl)imidazolium halide species: an application of constrained density functional theoryElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp07877c

Linear-scaling first-principles molecular dynamics of complex biological systems with the Conquest code

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