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QM/MM study of the S2 to S3 transition reaction in the oxygen-evolving complex of photosystem II

Chemical physics letters, 2015-09, Vol.636, p.172-179

2015

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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 O O bond formation

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

2022

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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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Enantiomeric Excesses of Aminonitrile Precursors Determine the Homochirality of Amino Acids

The journal of physical chemistry letters, 2023-04, Vol.14 (13), p.3243-3248

2023

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Nonadiabatic one-electron transfer mechanism for the O–O bond formation in the oxygen-evolving complex of photosystem II

Chemical physics letters, 2018-04, Vol.698, p.138-146

2018

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Concerted Mechanism of Water Insertion and O2 Release during the S4 to S0 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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Chemical Equilibrium Models for the S3 State of the Oxygen-Evolving Complex of Photosystem II

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

2016

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Geometric, electronic and spin structures of the CaMn4O5 catalyst for water oxidation in oxygen-evolving photosystem II. Interplay between experiments and theoretical computations

Coordination chemistry reviews, 2022-11, Vol.471, p.214742, Article 214742

2022

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Specific zinc binding to heliorhodopsin

Physical chemistry chemical physics : PCCP, 2023-01, Vol.25 (4), p.3535-3543

2023

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Photosubstitution Reaction of cis-[Ru(bpy)2(CH3CN)2]2+ and cis-[Ru(bpy)2(NH3)2]2+ in Aqueous Solution via Monoaqua Intermediate

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-04, Vol.123 (13), p.2497-2502

2019

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Possibility of the right-opened Mn-oxo intermediate (R-oxo(4444)) among all nine intermediates in the S3 state of the oxygen-evolving complex of photosystem II revealed by large-scale QM/MM calculations

Chemical physics, 2019-02, Vol.518, p.81-90

2019

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Full geometry optimizations of the CaMn4O4 model cluster for the oxygen evolving complex of photosystem II

Chemical physics letters, 2015-11, Vol.640, p.23-30

2015

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The reaction mechanism of sarcosine oxidase elucidated using FMO and QM/MM methods

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (15), p.9811-9822

2017

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Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II

Molecular physics, 2018-03, Vol.116 (5-6), p.717-745

2018

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A theoretical study of the formation of glycine via hydantoin intermediate in outer space environment

Chemical physics letters, 2017-11, Vol.687, p.178-183

2017

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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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An efficient initial guess formation of broken-symmetry solutions by using localized natural orbitals

Chemical physics letters, 2014-07, Vol.608, p.50-54

2014

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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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Geometric and electronic structures of the synthetic Mn₄CaO₄ model compound mimicking the photosynthetic oxygen-evolving complex

Physical chemistry chemical physics : PCCP, 2016-04, Vol.18 (16), p.11330-11340

2016

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Catalytic Mechanism of Nitrile Hydratase Subsequent to Cyclic Intermediate Formation: A QM/MM Study

The journal of physical chemistry. B, 2016-04, Vol.120 (13), p.3259-3266

2016

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Reaction of threonine synthase with the substrate analogue 2-amino-5-phosphonopentanoate: implications into the proton transfer at the active site

Journal of biochemistry (Tokyo), 2020-04, Vol.167 (4), p.357

2020

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A QM/MM study of the initial steps of catalytic mechanism of nitrile hydratase

Chemical physics letters, 2015-03, Vol.623, p.8-13

2015

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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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Spin, Valence, and Structural Isomerism in the S3 State of the Oxygen-Evolving Complex of Photosystem II as a Manifestation of Multimetallic Cooperativity

Journal of chemical theory and computation, 2019-04, Vol.15 (4), p.2375-2391

2019

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QM/MM study of the S2 to S3 transition reaction 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 O O bond formation

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

Enantiomeric Excesses of Aminonitrile Precursors Determine the Homochirality of Amino Acids

Nonadiabatic one-electron transfer mechanism for the O–O bond formation in the oxygen-evolving complex of photosystem II

Concerted Mechanism of Water Insertion and O2 Release during the S4 to S0 Transition of the Oxygen-Evolving Complex in Photosystem II

Chemical Equilibrium Models for the S3 State of the Oxygen-Evolving Complex of Photosystem II

Geometric, electronic and spin structures of the CaMn4O5 catalyst for water oxidation in oxygen-evolving photosystem II. Interplay between experiments and theoretical computations

Specific zinc binding to heliorhodopsin

Photosubstitution Reaction of cis-[Ru(bpy)2(CH3CN)2]2+ and cis-[Ru(bpy)2(NH3)2]2+ in Aqueous Solution via Monoaqua Intermediate

Possibility of the right-opened Mn-oxo intermediate (R-oxo(4444)) among all nine intermediates in the S3 state of the oxygen-evolving complex of photosystem II revealed by large-scale QM/MM calculations

Full geometry optimizations of the CaMn4O4 model cluster for the oxygen evolving complex of photosystem II

The reaction mechanism of sarcosine oxidase elucidated using FMO and QM/MM methods

Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II

A theoretical study of the formation of glycine via hydantoin intermediate in outer space environment

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

An efficient initial guess formation of broken-symmetry solutions by using localized natural orbitals

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

Geometric and electronic structures of the synthetic Mn₄CaO₄ model compound mimicking the photosynthetic oxygen-evolving complex

Catalytic Mechanism of Nitrile Hydratase Subsequent to Cyclic Intermediate Formation: A QM/MM Study

Reaction of threonine synthase with the substrate analogue 2-amino-5-phosphonopentanoate: implications into the proton transfer at the active site

A QM/MM study of the initial steps of catalytic mechanism of nitrile hydratase

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

Spin, Valence, and Structural Isomerism in the S3 State of the Oxygen-Evolving Complex of Photosystem II as a Manifestation of Multimetallic Cooperativity

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