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pyProGA—A PyMOL plugin for protein residue network analysis

PloS one, 2021-07, Vol.16 (7), p.e0255167-e0255167

2021

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The Nature of the Chemical Bonds of High-Valent Transition–Metal Oxo (M=O) and Peroxo (MOO) Compounds: A Historical Perspective of the Metal Oxyl–Radical Character by the Classical to Quantum Computations

Molecules (Basel, Switzerland), 2023-10, Vol.28 (20), p.7119

2023

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UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2O2(NHCHCO2)4: Scope and applicability of Heisenberg model

Journal of computational chemistry, 2019-01, Vol.40 (2), p.333-341

2019

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Redox Potential‐Dependent Formation of an Unusual His–Trp Bond in Bilirubin Oxidase

Chemistry : a European journal, 2018-12, Vol.24 (68), p.18052-18058

2018

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Neutron crystallography of copper amine oxidase reveals keto/enolate interconversion of the quinone cofactor and unusual proton sharing

Proceedings of the National Academy of Sciences - PNAS, 2020-05, Vol.117 (20), p.10818-10824

2020

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Estimation of the relative contributions to the electronic energy transfer rates based on Förster theory: The case of C-phycocyanin chromophores

Biophysics and Physicobiology, 2021, Vol.18, pp.196-214

2021

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Theoretical and computational investigations of geometrical, electronic and spin structures of the CaMn4OX (X = 5, 6) cluster in the Kok cycle Si (i = 0–3) of oxygen evolving complex of photosystem II

Physiologia plantarum, 2019-05, Vol.166 (1), p.44-59

2019

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Theoretical Investigation of Racemization of Amino Acid using Organic Catalysts

Journal of Computer Chemistry, Japan, 2022, Vol.21(4), pp.80-81

2022

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LONG-TERM SURVIVAL AFTER RESECTION OF METASTASES IN THE LUNGS AND LARYNX ORIGINATING FROM SIGMOID COLON CANCER: REPORT OF A CASE

FUKUSHIMA JOURNAL OF MEDICAL SCIENCE, 2014, Vol.60(1), pp.82-85

2014

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Chemical Equilibrium Models for the S 3 State of the Oxygen-Evolving Complex of Photosystem II

Inorganic chemistry, 2016-01, Vol.55 (2), p.502-511

2016

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Concerted bond switching mechanism coupled with one-electron transfer for the oxygen-oxygen bond formation in the oxygen-evolving complex of photosystem II

Chemical physics letters, 2019-01, Vol.714, p.219-226

2019

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Elucidation of a multiple S3 intermediates model for water oxidation in the oxygen evolving complex of photosystem II. Calcium-assisted concerted OO bond formation

Chemical physics letters, 2022-11, Vol.806, Article 140042

2022

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Strong Coupling between the Hydrogen Bonding Environment and Redox Chemistry during the S 2 to S 3 Transition in the Oxygen-Evolving Complex of Photosystem II

The journal of physical chemistry. B, 2015-10, Vol.119 (43), p.13922-13933

2015

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The Nature of the Chemical Bonds of High-Valent Transition–Metal Oxo Compounds: A Historical Perspective of the Metal Oxyl–Radical Character by the Classical to Quantum Computations

Molecules (Basel, Switzerland), 2023-10, Vol.28 (20)

2023

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Concerted Mechanism of Water Insertion and O 2 Release during the S 4 to S 0 Transition of the Oxygen-Evolving Complex in Photosystem II

The journal of physical chemistry. B, 2018-06, Vol.122 (25), p.6491-6502

2018

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Organocatalytic‐racemization reaction elucidation of aspartic acid by density functional theory

Chirality (New York, N.Y.), 2023-09, Vol.35 (9), p.645-651

2023

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Substrate-mediated proton relay mechanism for the religation reaction in topoisomerase II

Journal of biomolecular structure & dynamics, 2014-01, Vol.32 (11), p.1759-1765

2014

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Relative energies among S3 intermediates in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Possible pathways of water insertion in the S2 to S3 transition

Chemical physics letters, 2022-04, Vol.793, p.139439, Article 139439

2022

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Enantioselective amino acid interactions in solution

Physical chemistry chemical physics : PCCP, 2023-05, Vol.25 (21), p.1523-1529

2023

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A new small molecule DoNA binding to CAG repeat RNA

Bioorganic & medicinal chemistry, 2024-01, Vol.98, p.117580-117580, Article 117580

2024

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Reaction mechanism of -cyclopropylglycine oxidation by monomeric sarcosine oxidase

Physical chemistry chemical physics : PCCP, 2020-07, Vol.22 (29), p.16552-16561

2020

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分子動力学シミュレーションによる不凍タンパク質RiAFPの氷の結晶成長に及ぼす影響の解析

Journal of Computer Chemistry, Japan, 2018, Vol.17(5), pp.222-224

2018

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Roles of the Flexible Primary Coordination Sphere of the Mn 4 CaO x Cluster: What Are the Immediate Decay Products of the S 3 State?

The journal of physical chemistry. B, 2022-09, Vol.126 (38), p.7212-7228

2022

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Relative energies among proton-shifted S2 isomers in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Proton transfer coupled spin transitions of the CaMn4Ox cluster in OEC of PSII

Chemical physics letters, 2022-03, Vol.790, p.139357, Article 139357

2022

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Theoretical elucidation of the structure, bonding, and reactivity of the CaMn4Ox clusters in the whole Kok cycle for water oxidation embedded in the oxygen evolving center of photosystem II. New molecular and quantum insights into the mechanism of the O–O bond formation

Photosynthesis research, 2023-11

2023

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pyProGA—A PyMOL plugin for protein residue network analysis

The Nature of the Chemical Bonds of High-Valent Transition–Metal Oxo (M=O) and Peroxo (MOO) Compounds: A Historical Perspective of the Metal Oxyl–Radical Character by the Classical to Quantum Computations

UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2O2(NHCHCO2)4: Scope and applicability of Heisenberg model

Redox Potential‐Dependent Formation of an Unusual His–Trp Bond in Bilirubin Oxidase

Neutron crystallography of copper amine oxidase reveals keto/enolate interconversion of the quinone cofactor and unusual proton sharing

Estimation of the relative contributions to the electronic energy transfer rates based on Förster theory: The case of C-phycocyanin chromophores

Theoretical and computational investigations of geometrical, electronic and spin structures of the CaMn4OX (X = 5, 6) cluster in the Kok cycle Si (i = 0–3) of oxygen evolving complex of photosystem II

Theoretical Investigation of Racemization of Amino Acid using Organic Catalysts

LONG-TERM SURVIVAL AFTER RESECTION OF METASTASES IN THE LUNGS AND LARYNX ORIGINATING FROM SIGMOID COLON CANCER: REPORT OF A CASE

Chemical Equilibrium Models for the S 3 State of the Oxygen-Evolving Complex of Photosystem II

Concerted bond switching mechanism coupled with one-electron transfer for the oxygen-oxygen bond formation in the oxygen-evolving complex of photosystem II

Elucidation of a multiple S3 intermediates model for water oxidation in the oxygen evolving complex of photosystem II. Calcium-assisted concerted OO bond formation

Strong Coupling between the Hydrogen Bonding Environment and Redox Chemistry during the S 2 to S 3 Transition in the Oxygen-Evolving Complex of Photosystem II

The Nature of the Chemical Bonds of High-Valent Transition–Metal Oxo Compounds: A Historical Perspective of the Metal Oxyl–Radical Character by the Classical to Quantum Computations

Concerted Mechanism of Water Insertion and O 2 Release during the S 4 to S 0 Transition of the Oxygen-Evolving Complex in Photosystem II

Organocatalytic‐racemization reaction elucidation of aspartic acid by density functional theory

Substrate-mediated proton relay mechanism for the religation reaction in topoisomerase II

Relative energies among S3 intermediates in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Possible pathways of water insertion in the S2 to S3 transition

Enantioselective amino acid interactions in solution

A new small molecule DoNA binding to CAG repeat RNA

Reaction mechanism of -cyclopropylglycine oxidation by monomeric sarcosine oxidase

分子動力学シミュレーションによる不凍タンパク質RiAFPの氷の結晶成長に及ぼす影響の解析

Roles of the Flexible Primary Coordination Sphere of the Mn 4 CaO x Cluster: What Are the Immediate Decay Products of the S 3 State?

Relative energies among proton-shifted S2 isomers in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Proton transfer coupled spin transitions of the CaMn4Ox cluster in OEC of PSII

Theoretical elucidation of the structure, bonding, and reactivity of the CaMn4Ox clusters in the whole Kok cycle for water oxidation embedded in the oxygen evolving center of photosystem II. New molecular and quantum insights into the mechanism of the O–O bond formation

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