Yasuteru Shigeta

ResearcherID Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 121

Top Venues

Journal of chemical information and modeling

Physical chemistry chemical physics : PCCP

The journal of physical chemistry. B

Molecules (Basel, Switzerland)

University of Tsukuba

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of Tsukuba Mar 16 2014

Japan

教授 :: 計算科学研究センター

Univeristy of Tsukuba Mar 16 2014

Japan

Professor :: Center for Computational Sciences

Osaka University Aug 01 2010 - Mar 15 2014

Japan

Associate Professor :: Materials Engineering Science

University of Hyogo May 16 2008 - Jul 31 2010

Japan

Associate Professor :: Life Science

University of Tsukuba Feb 01 2007 - May 15 2008

Japan

Lecturer :: Physics

The University of Tokyo Dec 16 2004 - Jan 31 2007

Japan

Assistant Professor :: Applied Chemistry

University of Tokyo, Komaba Campus Apr 01 2001 - Dec 15 2004

Japan

JSPS fellow :: Arts and Sciences

Osaka Daigaku - Toyonaka Campus Jan 01 1999 - Mar 31 2001

Japan

JSPS fellow :: Chemistry

Publications

Hiroi Sei, Kouki Oka, Yuta Hori, Yasuteru Shigeta, Norimitsu Tohnai
Network topology diversification of porous organic salts. Chemical science 15 (21) (2024)
Teppei Sugimoto, Koichi Miyagawa, Mitsuo Shoji, Kota Katayama, Yasuteru Shigeta, Hideki Kandori
Calcium Binding Mechanism in TAT Rhodopsin. The journal of physical chemistry. B 128 (29) (2024)
Genki Kudo, Takumi Hirao, Ryunosuke Yoshino, Yasuteru Shigeta, Takatsugu Hirokawa
Site Identification and Next Choice Protocol for Hit-to-Lead Optimization. Journal of chemical information and modeling 64 (11) (2024)
Genki Kudo, Takumi Hirao, Ryunosuke Yoshino, Yasuteru Shigeta, Takatsugu Hirokawa
Site Identification and Next Choice Protocol for Hit-to-Lead Optimization. Journal of chemical information and modeling 64 (11) (2024)
Hiroi Sei, Kouki Oka, Yuta Hori, Yasuteru Shigeta, Norimitsu Tohnai
Network topology diversification of porous organic salts. Chemical science 15 (21) (2024)
Sirin Sittiwanichai, Chanya Archapraditkul, Deanpen Japrung, Yasuteru Shigeta, Toshifumi Mori, Prapasiri Pongprayoon
Aggregation of Apo/Glycated Human Serum Albumins and Aptamer-Saturated Graphene Quantum Dot: A Simulation Study. Biochemistry (2024)
Takunori Yasuda, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Ribosome Tunnel Environment Drives the Formation of α-Helix during Cotranslational Folding. Journal of chemical information and modeling 64 (16) (2024)
Nalinee Kongkaew, Kowit Hengphasatporn, Yasuteru Shigeta, Thanyada Rungrotmongkol, Ryuhei Harada
Preferential Door for Ligand Binding and Unbinding Pathways in Inhibited Human Acetylcholinesterase. The journal of physical chemistry letters (2024)
Teppei Sugimoto, Koichi Miyagawa, Mitsuo Shoji, Kota Katayama, Yasuteru Shigeta, Hideki Kandori
Calcium Binding Mechanism in TAT Rhodopsin. The journal of physical chemistry. B 128 (29) (2024)
Genki Kudo, Takumi Hirao, Ryunosuke Yoshino, Yasuteru Shigeta, Takatsugu Hirokawa
Site Identification and Next Choice Protocol for Hit-to-Lead Optimization. Journal of chemical information and modeling 64 (11) (2024)
Takunori Yasuda, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Ribosome Tunnel Environment Drives the Formation of α-Helix during Cotranslational Folding. Journal of chemical information and modeling (2024)
Nalinee Kongkaew, Kowit Hengphasatporn, Yasuteru Shigeta, Thanyada Rungrotmongkol, Ryuhei Harada
Preferential Door for Ligand Binding and Unbinding Pathways in Inhibited Human Acetylcholinesterase. The journal of physical chemistry letters 15 (21) (2024)
Natsuki Watanabe, Yuta Hori, Hiroki Sugisawa, Tomonori Ida, Mitsuo Shoji, Yasuteru Shigeta
A machine learning potential construction based on radial distribution function sampling. Journal of computational chemistry (2024)
Takunori Yasuda, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Ribosome Tunnel Environment Drives the Formation of α-Helix during Cotranslational Folding. Journal of chemical information and modeling 64 (16) (2024)
Teppei Sugimoto, Koichi Miyagawa, Mitsuo Shoji, Kota Katayama, Yasuteru Shigeta, Hideki Kandori
Calcium Binding Mechanism in TAT Rhodopsin. The journal of physical chemistry. B (2024)
Takunori Yasuda, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Ribosome Tunnel Environment Drives the Formation of α-Helix during Cotranslational Folding. Journal of chemical information and modeling 64 (16) (2024)
Lian Duan, Kowit Hengphasatporn, Takahiro Sakai, Ryo Fujiki, Norio Yoshida, Shun Hirota, Yasuteru Shigeta
Why is Dimeric 3D Domain Swapping in Antibody Light Chains Missing from the Solution? Atomistic Insights Mechanisms. The journal of physical chemistry. B (2024)
Genki Kudo, Takumi Hirao, Ryunosuke Yoshino, Yasuteru Shigeta, Takatsugu Hirokawa
Site Identification and Next Choice Protocol for Hit-to-Lead Optimization. Journal of chemical information and modeling (2024)
Basudev Maity, Mitsuo Shoji, Fangjia Luo, Takanori Nakane, Satoshi Abe, Shigeki Owada, Jungmin Kang, Kensure Tono, Rie Tanaka, Thuc Toan Pham, Mariko Kojima, Yuki Hishikawa, Junko Tanaka, Jiaxin Tian, Misaki Nagama, Taiga Suzuki, Hiroki Noya, Yuto Nakasuji, Asuka Asanuma, Xinchen Yao, So Iwata, Yasuteru Shigeta, Eriko Nango, Takafumi Ueno
Real-time observation of a metal complex-driven reaction intermediate using a porous protein crystal and serial femtosecond crystallography. Nature communications 15 (1) (2024)
Munehiro Inukai, Haruki Sato, Koichiro Miyanishi, Makoto Negoro, Akinori Kagawa, Yuta Hori, Yasuteru Shigeta, Takuya Kurihara, Koichi Nakamura
Cocrystalline Matrices for Hyperpolarization at Room Temperature Using Photoexcited Electrons. Journal of the American Chemical Society 146 (21) (2024)
Nalinee Kongkaew, Kowit Hengphasatporn, Yasuteru Shigeta, Thanyada Rungrotmongkol, Ryuhei Harada
Preferential Door for Ligand Binding and Unbinding Pathways in Inhibited Human Acetylcholinesterase. The journal of physical chemistry letters 15 (21) (2024)
Mrinal Kanti Si, Yasuteru Shigeta
Rational Design of Cyclopentadiene-Based Super- and Hyperacids Based on Aromaticity. The journal of physical chemistry. A (2024)
Basudev Maity, Mitsuo Shoji, Fangjia Luo, Takanori Nakane, Satoshi Abe, Shigeki Owada, Jungmin Kang, Kensure Tono, Rie Tanaka, Thuc Toan Pham, Mariko Kojima, Yuki Hishikawa, Junko Tanaka, Jiaxin Tian, Misaki Nagama, Taiga Suzuki, Hiroki Noya, Yuto Nakasuji, Asuka Asanuma, Xinchen Yao, So Iwata, Yasuteru Shigeta, Eriko Nango, Takafumi Ueno
Real-time observation of a metal complex-driven reaction intermediate using a porous protein crystal and serial femtosecond crystallography. Nature communications 15 (1) (2024)
Sirin Sittiwanichai, Chanya Archapraditkul, Deanpen Japrung, Yasuteru Shigeta, Toshifumi Mori, Prapasiri Pongprayoon
Aggregation of Apo/Glycated Human Serum Albumins and Aptamer-Saturated Graphene Quantum Dot: A Simulation Study. Biochemistry 63 (13) (2024)
Munehiro Inukai, Haruki Sato, Koichiro Miyanishi, Makoto Negoro, Akinori Kagawa, Yuta Hori, Yasuteru Shigeta, Takuya Kurihara, Koichi Nakamura
Cocrystalline Matrices for Hyperpolarization at Room Temperature Using Photoexcited Electrons. Journal of the American Chemical Society (2024)
Teppei Sugimoto, Koichi Miyagawa, Mitsuo Shoji, Kota Katayama, Yasuteru Shigeta, Hideki Kandori
Calcium Binding Mechanism in TAT Rhodopsin. The journal of physical chemistry. B 128 (29) (2024)
Basudev Maity, Mitsuo Shoji, Fangjia Luo, Takanori Nakane, Satoshi Abe, Shigeki Owada, Jungmin Kang, Kensure Tono, Rie Tanaka, Thuc Toan Pham, Mariko Kojima, Yuki Hishikawa, Junko Tanaka, Jiaxin Tian, Misaki Nagama, Taiga Suzuki, Hiroki Noya, Yuto Nakasuji, Asuka Asanuma, Xinchen Yao, So Iwata, Yasuteru Shigeta, Eriko Nango, Takafumi Ueno
Real-time observation of a metal complex-driven reaction intermediate using a porous protein crystal and serial femtosecond crystallography. Nature communications 15 (1) (2024)
Natsuki Watanabe, Yuta Hori, Mitsuo Shoji, Mauro Boero, Yasuteru Shigeta
Organocatalytic-racemization reaction elucidation of aspartic acid by density functional theory. Chirality (2023)
Ayaka Sato, Yuta Hori, Yasuteru Shigeta
Characterization of the Geometrical and Electronic Structures of the Active Site and Its Effects on the Surrounding Environment in Reduced High-Potential Iron-Sulfur Proteins Investigated by the Density Functional Theory Approach. Inorganic chemistry (2023)
Nalinee Kongkaew, Kowit Hengphasatporn, Yuwanda Injongkol, Pitchayathida Mee-Udorn, Liyi Shi, Panupong Mahalapbutr, Phornphimon Maitarad, Ryuhei Harada, Yasuteru Shigeta, Thanyada Rungrotmongkol, Alisa S Vangnai
Design of electron-donating group substituted 2-PAM analogs as antidotes for organophosphate insecticide poisoning. RSC advances 13 (46) (2023)
Seiji Negoro, Naoki Shibata, Dai-Ichiro Kato, Yusuke Tanaka, Kengo Yasuhira, Keisuke Nagai, Shohei Oshima, Yoko Furuno, Risa Yokoyama, Kaito Miyazaki, Masahiro Takeo, Kowit Hengphasatporn, Yasuteru Shigeta, Young-Ho Lee, Yoshiki Higuchi
X-ray crystallographic and mutational analysis of the NylC precursor: Catalytic mechanism of autocleavage and substrate hydrolysis of nylon hydrolase. The FEBS journal (2023)
Takumi Nakanishi, Yuta Hori, Yasuteru Shigeta, Hiroyasu Sato, Shu-Qi Wu, Ryoji Kiyanagi, Koji Munakata, Takashi Ohhara, Osamu Sato
Observation of proton-transfer-coupled spin transition by single-crystal neutron-diffraction measurement. Physical chemistry chemical physics : PCCP (2023)
Nan Yadanar Lin Pyae, Arnatchai Maiuthed, Wongsakorn Phongsopitanun, Bongkot Ouengwanarat, Warongrit Sukma, Nitipol Srimongkolpithak, Jutharat Pengon, Roonglawan Rattanajak, Sumalee Kamchonwongpaisan, Zin Zin Ei, Preedakorn Chunhacha, Patcharin Wilasluck, Peerapon Deetanya, Kittikhun Wangkanont, Kowit Hengphasatporn, Yasuteru Shigeta, Thanyada Rungrotmongkol, Supakarn Chamni
N -Containing α-Mangostin Analogs via Smiles Rearrangement as the Promising Cytotoxic, Antitrypanosomal, and SARS-CoV-2 Main Protease Inhibitory Agents. Molecules (Basel, Switzerland) 28 (3) (2023)
Masanori Hashimoto, Koichi Miyagawa, Manish Singh, Kota Katayama, Mitsuo Shoji, Yuji Furutani, Yasuteru Shigeta, Hideki Kandori
Specific zinc binding to heliorhodopsin. Physical chemistry chemical physics : PCCP (2023)
Takahiro Sakai, Tsuyoshi Mashima, Naoya Kobayashi, Hideaki Ogata, Lian Duan, Ryo Fujiki, Kowit Hengphasatporn, Taizo Uda, Yasuteru Shigeta, Emi Hifumi, Shun Hirota
Structural and thermodynamic insights into antibody light chain tetramer formation through 3D domain swapping. Nature communications 14 (1) (2023)
Mitsuo Shoji, Yuya Kitazawa, Akimasa Sato, Natsuki Watanabe, Mauro Boero, Yasuteru Shigeta, Masayuki Umemura
Enantiomeric Excesses of Aminonitrile Precursors Determine the Homochirality of Amino Acids. The journal of physical chemistry letters (2023)
Takumi Nakanishi, Yuta Hori, Yasuteru Shigeta, Hiroyasu Sato, Shu-Qi Wu, Ryoji Kiyanagi, Koji Munakata, Takashi Ohhara, Osamu Sato
Observation of proton-transfer-coupled spin transition by single-crystal neutron-diffraction measurement. Physical chemistry chemical physics : PCCP 25 (17) (2023)
Naphat Loeanurit, Truong Lam Tuong, Van-Kieu Nguyen, Vipanee Vibulakhaophan, Kowit Hengphasatporn, Yasuteru Shigeta, Si Xian Ho, Justin Jang Hann Chu, Thanyada Rungrotmongkol, Warinthorn Chavasiri, Siwaporn Boonyasuppayakorn
Lichen-Derived Diffractaic Acid Inhibited Dengue Virus Replication in a Cell-Based System. Molecules (Basel, Switzerland) 28 (3) (2023)
Nan Yadanar Lin Pyae, Arnatchai Maiuthed, Wongsakorn Phongsopitanun, Bongkot Ouengwanarat, Warongrit Sukma, Nitipol Srimongkolpithak, Jutharat Pengon, Roonglawan Rattanajak, Sumalee Kamchonwongpaisan, Zin Zin Ei, Preedakorn Chunhacha, Patcharin Wilasluck, Peerapon Deetanya, Kittikhun Wangkanont, Kowit Hengphasatporn, Yasuteru Shigeta, Thanyada Rungrotmongkol, Supakarn Chamni
N -Containing α-Mangostin Analogs via Smiles Rearrangement as the Promising Cytotoxic, Antitrypanosomal, and SARS-CoV-2 Main Protease Inhibitory Agents. Molecules (Basel, Switzerland) 28 (3) (2023)
Masanori Hashimoto, Koichi Miyagawa, Manish Singh, Kota Katayama, Mitsuo Shoji, Yuji Furutani, Yasuteru Shigeta, Hideki Kandori
Specific zinc binding to heliorhodopsin. Physical chemistry chemical physics : PCCP 25 (4) (2023)
Takumi Nakanishi, Yuta Hori, Yasuteru Shigeta, Hiroyasu Sato, Shu-Qi Wu, Ryoji Kiyanagi, Koji Munakata, Takashi Ohhara, Osamu Sato
Observation of proton-transfer-coupled spin transition by single-crystal neutron-diffraction measurement. Physical chemistry chemical physics : PCCP (2023)
Masanori Hashimoto, Koichi Miyagawa, Manish Singh, Kota Katayama, Mitsuo Shoji, Yuji Furutani, Yasuteru Shigeta, Hideki Kandori
Specific zinc binding to heliorhodopsin. Physical chemistry chemical physics : PCCP 25 (4) (2023)
Ayaka Sato, Yuta Hori, Yasuteru Shigeta
Characterization of the Geometrical and Electronic Structures of the Active Site and Its Effects on the Surrounding Environment in Reduced High-Potential Iron-Sulfur Proteins Investigated by the Density Functional Theory Approach. Inorganic chemistry 62 (5) (2023)
Shinya Sugiura, Takashi Kubo, Yohei Haketa, Yuta Hori, Yasuteru Shigeta, Hayato Sakai, Taku Hasobe, Hiromitsu Maeda
Deprotonation-Induced and Ion-Pairing-Modulated Diradical Properties of Partially Conjugated Pyrrole-Quinone Conjunction. Journal of the American Chemical Society (2023)
Nan Yadanar Lin Pyae, Arnatchai Maiuthed, Wongsakorn Phongsopitanun, Bongkot Ouengwanarat, Warongrit Sukma, Nitipol Srimongkolpithak, Jutharat Pengon, Roonglawan Rattanajak, Sumalee Kamchonwongpaisan, Zin Zin Ei, Preedakorn Chunhacha, Patcharin Wilasluck, Peerapon Deetanya, Kittikhun Wangkanont, Kowit Hengphasatporn, Yasuteru Shigeta, Thanyada Rungrotmongkol, Supakarn Chamni
N -Containing α-Mangostin Analogs via Smiles Rearrangement as the Promising Cytotoxic, Antitrypanosomal, and SARS-CoV-2 Main Protease Inhibitory Agents. Molecules (Basel, Switzerland) 28 (3) (2023)
Yohei Munei, Kowit Hengphasatporn, Yuta Hori, Ryuhei Harada, Yasuteru Shigeta
Determination of the Association between Mesotrione Sensitivity and Conformational Change of 4-Hydroxyphenylpyruvate Dioxygenase via Free-Energy Analyses. Journal of agricultural and food chemistry (2023)
Piyatida Pojtanadithee, Kowit Hengphasatporn, Aphinya Suroengrit, Siwaporn Boonyasuppayakorn, Patcharin Wilasluck, Peerapon Deetanya, Kittikhun Wangkanont, I Putu Sukanadi, Warinthorn Chavasiri, Peter Wolschann, Thierry Langer, Yasuteru Shigeta, Phornphimon Maitarad, Kamonpan Sanachai, Thanyada Rungrotmongkol
Identification of Promising Sulfonamide Chalcones as Inhibitors of SARS-CoV-2 3CL pro through Structure-Based Virtual Screening and Experimental Approaches. Journal of chemical information and modeling (2023)
So Hirata, Yasuteru Shigeta, Sotiris S Xantheas, Rodney J Bartlett
Helical Organic and Inorganic Polymers. The journal of physical chemistry. B (2023)
Naphat Loeanurit, Truong Lam Tuong, Van-Kieu Nguyen, Vipanee Vibulakhaophan, Kowit Hengphasatporn, Yasuteru Shigeta, Si Xian Ho, Justin Jang Hann Chu, Thanyada Rungrotmongkol, Warinthorn Chavasiri, Siwaporn Boonyasuppayakorn
Lichen-Derived Diffractaic Acid Inhibited Dengue Virus Replication in a Cell-Based System. Molecules (Basel, Switzerland) 28 (3) (2023)
Takeshi Hiromoto, Koji Nishikawa, Seiya Inoue, Hideaki Ogata, Yuta Hori, Katsuhiro Kusaka, Yu Hirano, Kazuo Kurihara, Yasuteru Shigeta, Taro Tamada, Yoshiki Higuchi
New insights into the oxidation process from neutron and X-ray crystal structures of an O 2 -sensitive [NiFe]-hydrogenase. Chemical science 14 (35) (2023)
Natsuki Watanabe, Yuta Hori, Mitsuo Shoji, Mauro Boero, Yasuteru Shigeta
Organocatalytic-racemization reaction elucidation of aspartic acid by density functional theory. Chirality (2023)
Natsuki Watanabe, Mitsuo Shoji, Koichi Miyagawa, Yuta Hori, Mauro Boero, Masayuki Umemura, Yasuteru Shigeta
Enantioselective amino acid interactions in solution. Physical chemistry chemical physics : PCCP (2023)
Yusuke Kawabe, Yoshikazu Ito, Yuta Hori, Suresh Kukunuri, Fumiya Shiokawa, Tomohiko Nishiuchi, Samuel Jeong, Kosuke Katagiri, Zeyu Xi, Zhikai Li, Yasuteru Shigeta, Yasufumi Takahashi
1T/1H-SnS 2 Sheets for Electrochemical CO 2 Reduction to Formate. ACS nano (2023)
Masanori Hashimoto, Koichi Miyagawa, Manish Singh, Kota Katayama, Mitsuo Shoji, Yuji Furutani, Yasuteru Shigeta, Hideki Kandori
Specific zinc binding to heliorhodopsin. Physical chemistry chemical physics : PCCP 25 (4) (2023)
Naphat Loeanurit, Truong Lam Tuong, Van-Kieu Nguyen, Vipanee Vibulakhaophan, Kowit Hengphasatporn, Yasuteru Shigeta, Si Xian Ho, Justin Jang Hann Chu, Thanyada Rungrotmongkol, Warinthorn Chavasiri, Siwaporn Boonyasuppayakorn
Lichen-Derived Diffractaic Acid Inhibited Dengue Virus Replication in a Cell-Based System. Molecules (Basel, Switzerland) 28 (3) (2023)
Seiji Negoro, Naoki Shibata, Dai-Ichiro Kato, Yusuke Tanaka, Kengo Yasuhira, Keisuke Nagai, Shohei Oshima, Yoko Furuno, Risa Yokoyama, Kaito Miyazaki, Masahiro Takeo, Kowit Hengphasatporn, Yasuteru Shigeta, Young-Ho Lee, Yoshiki Higuchi
X-ray crystallographic and mutational analysis of the NylC precursor: catalytic mechanism of autocleavage and substrate hydrolysis of nylon hydrolase. The FEBS journal (2023)
Ayaka Sato, Yuta Hori, Yasuteru Shigeta
Characterization of the Geometrical and Electronic Structures of the Active Site and Its Effects on the Surrounding Environment in Reduced High-Potential Iron-Sulfur Proteins Investigated by the Density Functional Theory Approach. Inorganic chemistry 62 (5) (2023)
Kowit Hengphasatporn, Thitinan Aiebchun, Panupong Mahalapbutr, Atima Auepattanapong, Onnicha Khaikate, Kiattawee Choowongkomon, Chutima Kuhakarn, Jatuporn Meesin, Yasuteru Shigeta, Thanyada Rungrotmongkol
Sulfonylated Indeno[1,2- c ]quinoline Derivatives as Potent EGFR Tyrosine Kinase Inhibitors. ACS omega 8 (22) (2023)
Thi-Hong-Truc Phan, Kowit Hengphasatporn, Yasuteru Shigeta, Wanting Xie, Phornphimon Maitarad, Thanyada Rungrotmongkol, Warinthorn Chavasiri
Designing Potent α-Glucosidase Inhibitors: A Synthesis and QSAR Modeling Approach for Biscoumarin Derivatives. ACS omega 8 (29) (2023)
Xuke Tang, Naoki Kishimoto, Yasutaka Kitahama, Ting-Ting You, Motoyasu Adachi, Yasuteru Shigeta, Shigenori Tanaka, Ting-Hui Xiao, Keisuke Goda
Deciphering the Potential of Multidimensional Carbon Materials for Surface-Enhanced Raman Spectroscopy through Density Functional Theory. The journal of physical chemistry letters (2023)
Takumi Nakanishi, Yuta Hori, Yasuteru Shigeta, Hiroyasu Sato, Shu-Qi Wu, Ryoji Kiyanagi, Koji Munakata, Takashi Ohhara, Osamu Sato
Observation of proton-transfer-coupled spin transition by single-crystal neutron-diffraction measurement. Physical chemistry chemical physics : PCCP (2023)
Takumi Nakanishi, Yuta Hori, Yasuteru Shigeta, Hiroyasu Sato, Ryoji Kiyanagi, Koji Munakata, Takashi Ohhara, Atsushi Okazawa, Rintaro Shimada, Akira Sakamoto, Osamu Sato
Development of an Iron(II) Complex Exhibiting Thermal- and Photoinduced Double Proton-Transfer-Coupled Spin Transition in a Short Hydrogen Bond. Journal of the American Chemical Society (2023)
Ryuhei Harada, Rikuri Morita, Yasuteru Shigeta
Free-Energy Profiles for Membrane Permeation of Compounds Calculated Using Rare-Event Sampling Methods. Journal of chemical information and modeling 63 (1) (2022)
Tomoharu Motoyama, Yuta Yamamoto, Chiharu Ishida, Fumihito Hasebe, Yui Kawamura, Yasuteru Shigeta, Sohei Ito, Shogo Nakano
Reaction Mechanism of Ancestral l-Lys α-Oxidase from Caulobacter Species Studied by Biochemical, Structural, and Computational Analysis. ACS omega 7 (48) (2022)
Yuya Nishida, Sachiko Yanagisawa, Rikuri Morita, Hideki Shigematsu, Kyoko Shinzawa-Itoh, Hitomi Yuki, Satoshi Ogasawara, Ken Shimuta, Takashi Iwamoto, Chisa Nakabayashi, Waka Matsumura, Hisakazu Kato, Chai Gopalasingam, Takemasa Nagao, Tasneem Qaqorh, Yusuke Takahashi, Satoru Yamazaki, Katsumasa Kamiya, Ryuhei Harada, Nobuhiro Mizuno, Hideyuki Takahashi, Yukihiro Akeda, Makoto Ohnishi, Yoshikazu Ishii, Takashi Kumasaka, Takeshi Murata, Kazumasa Muramoto, Takehiko Tosha, Yoshitsugu Shiro, Teruki Honma, Yasuteru Shigeta, Minoru Kubo, Seiji Takashima, Yasunori Shintani
Author Correction: Identifying antibiotics based on structural differences in the conserved allostery from mitochondrial heme-copper oxidases. Nature communications 13 (1) (2022)
Mitsuo Shoji, Takeshi Murakawa, Shota Nakanishi, Mauro Boero, Yasuteru Shigeta, Hideyuki Hayashi, Toshihide Okajima
Molecular mechanism of a large conformational change of the quinone cofactor in the semiquinone intermediate of bacterial copper amine oxidase. Chemical science 13 (36) (2022)
Hayato Aida, Yasuteru Shigeta, Ryuhei Harada
Ligand Binding Path Sampling Based on Parallel Cascade Selection Molecular Dynamics: LB-PaCS-MD. Materials (Basel, Switzerland) 15 (4) (2022)
Yuta Hori, Honami Nakamura, Takahide Sakawa, Natsuki Watanabe, Megumi Kayanuma, Mitsuo Shoji, Masayuki Umemura, Yasuteru Shigeta
Theoretical Investigation into a Possibility of Formation of Propylene Oxide Homochirality in Space. Astrobiology 22 (11) (2022)
Takunori Yasuda, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Protein Structure Validation Derives a Smart Conformational Search in a Physically Relevant Configurational Subspace. Journal of chemical information and modeling (2022)
Kowit Hengphasatporn, Patcharin Wilasluck, Peerapon Deetanya, Kittikhun Wangkanont, Warinthorn Chavasiri, Peerapat Visitchanakun, Asada Leelahavanichkul, Wattamon Paunrat, Siwaporn Boonyasuppayakorn, Thanyada Rungrotmongkol, Supot Hannongbua, Yasuteru Shigeta
Halogenated Baicalein as a Promising Antiviral Agent toward SARS-CoV-2 Main Protease. Journal of chemical information and modeling 62 (6) (2022)
Yuya Nishida, Sachiko Yanagisawa, Rikuri Morita, Hideki Shigematsu, Kyoko Shinzawa-Itoh, Hitomi Yuki, Satoshi Ogasawara, Ken Shimuta, Takashi Iwamoto, Chisa Nakabayashi, Waka Matsumura, Hisakazu Kato, Chai Gopalasingam, Takemasa Nagao, Tasneem Qaqorh, Yusuke Takahashi, Satoru Yamazaki, Katsumasa Kamiya, Ryuhei Harada, Nobuhiro Mizuno, Hideyuki Takahashi, Yukihiro Akeda, Makoto Ohnishi, Yoshikazu Ishii, Takashi Kumasaka, Takeshi Murata, Kazumasa Muramoto, Takehiko Tosha, Yoshitsugu Shiro, Teruki Honma, Yasuteru Shigeta, Minoru Kubo, Seiji Takashima, Yasunori Shintani
Author Correction: Identifying antibiotics based on structural differences in the conserved allostery from mitochondrial heme-copper oxidases. Nature communications 13 (1) (2022)
Yuya Nishida, Sachiko Yanagisawa, Rikuri Morita, Hideki Shigematsu, Kyoko Shinzawa-Itoh, Hitomi Yuki, Satoshi Ogasawara, Ken Shimuta, Takashi Iwamoto, Chisa Nakabayashi, Waka Matsumura, Hisakazu Kato, Chai Gopalasingam, Takemasa Nagao, Tasneem Qaqorh, Yusuke Takahashi, Satoru Yamazaki, Katsumasa Kamiya, Ryuhei Harada, Nobuhiro Mizuno, Hideyuki Takahashi, Yukihiro Akeda, Makoto Ohnishi, Yoshikazu Ishii, Takashi Kumasaka, Takeshi Murata, Kazumasa Muramoto, Takehiko Tosha, Yoshitsugu Shiro, Teruki Honma, Yasuteru Shigeta, Minoru Kubo, Seiji Takashima, Yasunori Shintani
Identifying antibiotics based on structural differences in the conserved allostery from mitochondrial heme-copper oxidases. Nature communications 13 (1) (2022)
Yuki Mitsuta, Toshio Asada, Yasuteru Shigeta
Calculation of the permeability coefficients of small molecules through lipid bilayers by free-energy reaction network analysis following the explicit treatment of the internal conformation of the solute. Physical chemistry chemical physics : PCCP 24 (42) (2022)
Ryuhei Harada, Rikuri Morita, Yasuteru Shigeta
Free-Energy Profiles for Membrane Permeation of Compounds Calculated Using Rare-Event Sampling Methods. Journal of chemical information and modeling 63 (1) (2022)
Kamonpan Sanachai, Panupong Mahalapbutr, Kowit Hengphasatporn, Yasuteru Shigeta, Supaphorn Seetaha, Lueacha Tabtimmai, Thierry Langer, Peter Wolschann, Tanakorn Kittikool, Sirilata Yotphan, Kiattawee Choowongkomon, Thanyada Rungrotmongkol
Pharmacophore-Based Virtual Screening and Experimental Validation of Pyrazolone-Derived Inhibitors toward Janus Kinases. ACS omega 7 (37) (2022)
Tomoharu Motoyama, Yuta Yamamoto, Chiharu Ishida, Fumihito Hasebe, Yui Kawamura, Yasuteru Shigeta, Sohei Ito, Shogo Nakano
Reaction Mechanism of Ancestral l-Lys α-Oxidase from Caulobacter Species Studied by Biochemical, Structural, and Computational Analysis. ACS omega 7 (48) (2022)
Rattanaporn Wansri, Aye Chan Khine Lin, Jutharat Pengon, Sumalee Kamchonwongpaisan, Nitipol Srimongkolpithak, Roonglawan Rattanajak, Patcharin Wilasluck, Peerapon Deetanya, Kittikhun Wangkanont, Kowit Hengphasatporn, Yasuteru Shigeta, Jatupol Liangsakul, Aphinya Suroengrit, Siwaporn Boonyasuppayakorn, Taksina Chuanasa, Wanchai De-Eknamkul, Supot Hannongbua, Thanyada Rungrotmongkol, Supakarn Chamni
Semi-Synthesis of N -Aryl Amide Analogs of Piperine from Piper nigrum and Evaluation of Their Antitrypanosomal, Antimalarial, and Anti-SARS-CoV-2 Main Protease Activities. Molecules (Basel, Switzerland) 27 (9) (2022)
Ryuhei Harada, Rikuri Morita, Yasuteru Shigeta
Free-Energy Profiles for Membrane Permeation of Compounds Calculated Using Rare-Event Sampling Methods. Journal of chemical information and modeling (2022)
Takunori Yasuda, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Structural Validation by the G -Factor Properly Regulates Boost Potentials Imposed in Conformational Sampling of Proteins. Journal of chemical information and modeling 62 (14) (2022)
Takumi Aizawa, Maika Kawaura, Takashi Kajitani, Kowit Hengphasatporn, Yasuteru Shigeta, Shiki Yagai
Supramolecular polymerization of thiobarbituric acid naphthalene dye. Chemical communications (Cambridge, England) 58 (67) (2022)
Ryuhei Harada, Rikuri Morita, Yasuteru Shigeta
Free-Energy Profiles for Membrane Permeation of Compounds Calculated Using Rare-Event Sampling Methods. Journal of chemical information and modeling 63 (1) (2022)
Yuya Nishida, Sachiko Yanagisawa, Rikuri Morita, Hideki Shigematsu, Kyoko Shinzawa-Itoh, Hitomi Yuki, Satoshi Ogasawara, Ken Shimuta, Takashi Iwamoto, Chisa Nakabayashi, Waka Matsumura, Hisakazu Kato, Chai Gopalasingam, Takemasa Nagao, Tasneem Qaqorh, Yusuke Takahashi, Satoru Yamazaki, Katsumasa Kamiya, Ryuhei Harada, Nobuhiro Mizuno, Hideyuki Takahashi, Yukihiro Akeda, Makoto Ohnishi, Yoshikazu Ishii, Takashi Kumasaka, Takeshi Murata, Kazumasa Muramoto, Takehiko Tosha, Yoshitsugu Shiro, Teruki Honma, Yasuteru Shigeta, Minoru Kubo, Seiji Takashima, Yasunori Shintani
Author Correction: Identifying antibiotics based on structural differences in the conserved allostery from mitochondrial heme-copper oxidases. Nature communications 13 (1) (2022)
Yoshifumi Sasano, Hiroki Tanaka, Yohei Haketa, Yoichi Kobayashi, Yukihide Ishibashi, Tatsuki Morimoto, Ryuma Sato, Yasuteru Shigeta, Nobuhiro Yasuda, Tsuyoshi Asahi, Hiromitsu Maeda
Ion-pairing π-electronic systems: ordered arrangement and noncovalent interactions of negatively charged porphyrins. Chemical science 12 (28) (2021)
Hiroshi Yamagishi, Monika Tsunoda, Kohei Iwai, Kowit Hengphasatporn, Yasuteru Shigeta, Hiroyasu Sato, Yohei Yamamoto
Solvophobicity-directed assembly of microporous molecular crystals. Communications chemistry 4 (1) (2021)
Takashi Ikawa, Yuta Yamamoto, Akito Heguri, Yutaka Fukumoto, Tomonari Murakami, Akira Takagi, Yuto Masuda, Kenzo Yahata, Hiroshi Aoyama, Yasuteru Shigeta, Hiroaki Tokiwa, Shuji Akai
Could London Dispersion Force Control Regioselective (2 + 2) Cyclodimerizations of Benzynes? YES: Application to the Synthesis of Helical Biphenylenes. Journal of the American Chemical Society 143 (29) (2021)
Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Structural Variations of Metallothionein with or without Zinc Ions Elucidated by All-Atom Molecular Dynamics Simulations. The journal of physical chemistry. B 125 (46) (2021)
Vladimir Sladek, Ryuhei Harada, Yasuteru Shigeta
Residue Folding Degree-Relationship to Secondary Structure Categories and Use as Collective Variable. International journal of molecular sciences 22 (23) (2021)
Hayato Aida, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
In silico mutational analyses reveal different ligand-binding abilities of double pockets of medaka fish taste receptor type 1 essential for efficient taste recognition. Physical chemistry chemical physics : PCCP 23 (36) (2021)
Takunori Yasuda, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Independent Nontargeted Parallel Cascade Selection Molecular Dynamics (Ino-PaCS-MD) to Enhance the Conformational Sampling of Proteins. Journal of chemical theory and computation 17 (9) (2021)
Hiroshi Yamagishi, Monika Tsunoda, Kohei Iwai, Kowit Hengphasatporn, Yasuteru Shigeta, Hiroyasu Sato, Yohei Yamamoto
Solvophobicity-directed assembly of microporous molecular crystals. Communications chemistry 4 (1) (2021)
Yuta Hori, Shun Dekura, Yoshiya Sunairi, Tomonori Ida, Motohiro Mizuno, Hatsumi Mori, Yasuteru Shigeta
Proton Conduction Mechanism for Anhydrous Imidazolium Hydrogen Succinate Based on Local Structures and Molecular Dynamics. The journal of physical chemistry letters 12 (22) (2021)
Hiromitsu Shimoyama, Yasuteru Shigeta
A Free-Energy Landscape Analysis of Calmodulin Obtained from an NMR Data-Utilized Multi-Scale Divide-and-Conquer Molecular Dynamics Simulation. Life (Basel, Switzerland) 11 (11) (2021)
Yuri Saeki, Megumi Kayanuma, Aki Nitta, Yasuteru Shigeta, Izuru Kawamura, Tetsuya Nakagawa, Takashi Ubukata, Yasushi Yokoyama
On-Demand Chirality Transfer of Human Serum Albumin to Bis(thiophen-2-yl)hexafluorocyclopentenes through Their Photochromic Ring Closure. The Journal of organic chemistry 86 (18) (2021)
Cheng Xie, Hiromitsu Shimoyama, Masaru Yamanaka, Satoshi Nagao, Hirofumi Komori, Naoki Shibata, Yoshiki Higuchi, Yasuteru Shigeta, Shun Hirota
Experimental and theoretical study on converting myoglobin into a stable domain-swapped dimer by utilizing a tight hydrogen bond network at the hinge region. RSC advances 11 (59) (2021)
Akihiro Kimura, Hirotaka Kitoh-Nishioka, Yasuteru Shigeta, Shigeru Itoh
Comparison between the Light-Harvesting Mechanisms of Type-I Photosynthetic Reaction Centers of Heliobacteria and Photosystem I: Pigment Site Energy Distribution and Exciton State. The journal of physical chemistry. B 125 (15) (2021)
Yuta Yamamoto, Shogo Nakano, Fumio Seki, Yasuteru Shigeta, Sohei Ito, Hiroaki Tokiwa, Makoto Takeda
Computational Analysis Reveals a Critical Point Mutation in the N-Terminal Region of the Signaling Lymphocytic Activation Molecule Responsible for the Cross-Species Infection with Canine Distemper Virus. Molecules (Basel, Switzerland) 26 (5) (2021)
Sho Ashida, Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada
Phosphorylation in the accessory domain of yeast histone chaperone protein 1 exposes the nuclear export signal sequence. Proteins (2021)
Kowit Hengphasatporn, Benyapa Kaewmalai, Somruedee Jansongsaeng, Vishnu Nayak Badavath, Thanaphon Saelee, Thamonwan Chokmahasarn, Tanatorn Khotavivattana, Yasuteru Shigeta, Thanyada Rungrotmongkol, Siwaporn Boonyasuppayakorn
Alkyne-Tagged Apigenin, a Chemical Tool to Navigate Potential Targets of Flavonoid Anti-Dengue Leads. Molecules (Basel, Switzerland) 26 (22) (2021)
Takunori Yasuda, Yasuteru Shigeta, Ryuhei Harada
Efficient Conformational Sampling of Collective Motions of Proteins with Principal Component Analysis-Based Parallel Cascade Selection Molecular Dynamics. Journal of chemical information and modeling 60 (8) (2020)
Rikuri Morita, Kentaro Nakano, Yasuteru Shigeta, Ryuhei Harada
Molecular Mechanism for the Actin-Binding Domain of α-Actinin Ain1 Elucidated by Molecular Dynamics Simulations and Mutagenesis Experiments. The journal of physical chemistry. B 124 (39) (2020)

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Yasuteru Shigeta