宮川晃一 (Koichi Miyagawa) - マイポータル

基本情報

所属: 筑波大学計算科学研究センター研究員

ORCID iD: https://orcid.org/0000-0002-7409-3727
J-GLOBAL ID: 202101013478332880
researchmap会員ID: R000016208

論文

Comparison of theoretical methods for calculating Strecker degradation

Shota Ishida, Enlai Xie, Daichi Iwata, Koichi Miyagawa, Mitsuo Shoji

Chemistry Letters 54(11) 2025年11月3日
Enantioselective interactions of aminonitrile dimers

Natsuki Watanabe, Yu Komatsu, Koichi Miyagawa, Yuta Hori, Yasuteru Shigeta, Mitsuo Shoji

Physical Chemistry Chemical Physics 2025年11月査読有り
Quantum Mechanical Approaches to Strongly Correlated Electron Systems: Structure, Bonding, and Properties of Diradicals, Triradicals, and Polyradicals

Satoru Yamada, Isamu Shigemoto, Takashi Kawakami, Hiroshi Isobe, Mitsuo Shoji, Koichi Miyagawa, Kizashi Yamaguchi

Chemistry 7(2) 38-38 2025年3月12日
Density functional theory insights into the formation mechanisms and reaction rates of Strecker aldehydes

Shota Ishida, Koichi Miyagawa, Mitsuo Shoji

RSC Advances 15(55) 46959-46966 2025年
Similarity between oxygen evolution in photosystem II and oxygen reduction in cytochrome c oxidase via proton coupled electron transfers. A unified view of the oxygenic life from four electron oxidation–reduction reactions

Kizashi Yamaguchi, Koichi Miyagawa, Mitsuo Shoji, Hiroshi Isobe, Takashi Kawakami

Photochemical & Photobiological Sciences 23(12) 2133-2155 2024年11月22日
Calcium Binding Mechanism in TAT Rhodopsin.

Teppei Sugimoto, Koichi Miyagawa, Mitsuo Shoji, Kota Katayama, Yasuteru Shigeta, Hideki Kandori

The journal of physical chemistry. B 128(29) 7102-7111 2024年7月25日
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

Kizashi Yamaguchi, Koichi Miyagawa, Mitsuo Shoji, Takashi Kawakami, Hiroshi Isobe, Shusuke Yamanaka, Takahito Nakajima

Photosynthesis Research 2023年11月9日
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

Kizashi Yamaguchi, Hiroshi Isobe, Mitsuo Shoji, Takashi Kawakami, Koichi Miyagawa

Molecules 28(20) 7119-7119 2023年10月16日
Enantioselective Amino Acid interactions in Solution

Watanabe, Natsuki, Shoji, Mitsuo, Miyagawa, Koichi, Hori, Yuta, Boero, Mauro, Umemura, Masayuki, Shigeta, Yasuteru

PHYSICAL CHEMISTRY CHEMICAL PHYSICS 25(21) 15023-15029 2023年5月査読有り
Specific zinc binding to heliorhodopsin

Masanori Hashimoto, Koichi Miyagawa, Manish Singh, Kota Katayama, Mitsuo Shoji, Yuji Furutani, Yasuteru Shigeta, Hideki Kandori

Physical Chemistry Chemical Physics 25(4) 2023年査読有り
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

K. Yamaguchi, K. Miyagawa, M. Shoji, H. Isobe, T. Kawakami

Chem. Phys. Lett. 806 140042-1-140042-12 2022年9月14日査読有り
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

Koichi Miyagawa, Mitsuo Shoji, Hiroshi Isobe, Takashi Kawakami, Takahito Nakajima, Kizashi Yamaguchi

Chemical Physics Letters 793 139439-139439 2022年4月査読有り
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

Koichi Miyagawa, Mitsuo Shoji, Hiroshi Isobe, Takashi Kawakami, Takahito Nakajima, Kizashi Yamaguchi

Chemical Physics Letters 790 139357-139357 2022年3月査読有り
Mechanism of Water Oxidation in Photosynthesis Elucidated by Interplay Between Experiment and Theory

K. Yamaguchi, S. Yamanaka, H. Isobe, M. Shoji, T. Kawakami, K. Miyagawa

Advances in Photosynthesis and Respiration 47 39-80 2021年9月10日査読有り
分子動力学計算によるグアニンバルジDNA に結合する小分子に関する理論的研究

Koichi Miyagawa

アンサンブル 2021年4月30日
Relative stability among intermediate structures in S-2 state of CaMn4O5 cluster in PSII by using hybrid-DFT and DLPNO-CC methods and evaluation of magnetic interactions between Mn ions

Miyagawa, K., Kawakami, T., Suzuki, Y., Isobe, H., Shoji, M., Yamanaka, S., Okumura, M., Nakajima, T., Yamaguchi, K.

Journal of Photochemistry and Photobiology A: Chemistry 2021年査読有り
Isolobal and isospin analogy between organic and inorganic open-shell molecules—Application to oxygenation reactions by active oxygen and oxy-radicals and water oxidation in the native and artificial photosynthesis

Kizashi Yamaguchi, Koichi Miyagawa, Hiroshi Isobe, Mitsuo Shoji, Takashi Kawakami, Shusuke Yamanaka

Advances in Quantum Chemistry 425-564 2021年
Development of broken-symmetry (BS) methods in chemical reactions. A theoretical view of water oxidation in photosystem II and related systems

Kizashi Yamaguchi, Hiroshi Isobe, Mitsuo Shoji, Koichi Miyagawa, Shusuke Yamanaka, Takashi Kawakami, Takahito Nakajima

Journal of Photochemistry and Photobiology A: Chemistry 2020年11月査読有り
A three states model for hydrogen abstraction reactions with the cytochrome P450 compound I is revisited. Isolobal and isospin analogy among Fe(IV)=O, O=O and O

K. Miyagawa, H. Isobe, M. Shoji, T. Kawakami, S. Yamanaka, K. Yamaguchi

J. Photochem. Photobiol. A: Chem. 405 112902-1-112902-14 2020年9月11日査読有り
UNO(ULO) active space for multireference calculations on classical and quantum computers. Revisit to the iron-sulfur complexes

Koichi Miyagawa, Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

Chemical Physics Letters 746 2020年5月査読有り

もっとみる

MISC

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

Kizashi Yamaguchi, Mitsuo Shoji, Hiroshi Isobe, Takashi Kawakami, Koichi Miyagawa, Michihiro Suga, Fusamichi Akita, Jian-Ren Shen

COORDINATION CHEMISTRY REVIEWS 471 2022年11月