重田育照 (Yasuteru Shigeta) - 論文

Hori, Yuta, Suetake, Toshiya, Ida, Tomonori, Mizuno, Motohiro, Shigeta, Yasuteru

The Journal of Computer Chemistry, Japan 2021年2月査読有り

Molecular Motions of Imidazole in Poly(vinylphosphonic acid)-imidazole Composites Investigated by Molecular Dynamics Simulations

Hori, Yuta, Suetake, Toshiya, Shigeta, Yasuteru, Ida, Tomonori, Mizuno, Motohiro

Chemistry Letters 50(1) 17 - 20 2020年10月査読有り

Molecular Motions of Imidazole in Poly(vinylphosphonic acid)-imidazole Composites Investigated by Molecular Dynamics Simulations

Hori, Yuta, Suetake, Toshiya, Shigeta, Yasuteru, Ida, Tomonori, Mizuno, Motohiro

Chemistry Letters 2020年10月査読有り

Tunneling matrix element and tunneling pathways of protein electron transfer calculated with a fragment molecular orbital method

Hirotaka Kitoh-Nishioka, Yasuteru Shigeta, Koji Ando

The Journal of chemical physics 153(10) 104104 2020年9月14日査読有り

Dibromopinocembrin and Dibromopinostrobin Are Potential Anti-Dengue Leads with Mild Animal Toxicity

Siwaporn Boonyasuppayakorn, Thanaphon Saelee, Peerapat Visitchanakun, Asada Leelahavanichkul, Kowit Hengphasatporn, Yasuteru Shigeta, Thao Nguyen Thanh Huynh, Justin Jang Hann Chu, Thanyada Rungrotmongkol, Warinthorn Chavasiri

Molecules 25(18) 2020年9月査読有り

Efficient Conformational Sampling of Collective Motions of Proteins with Principal Component Analysis-Based Parallel Cascade Selection Molecular Dynamics

Takunori Yasuda, Yasuteru Shigeta, Ryuhei Harada

Journal of Chemical Information and Modeling 60(8) 4021 - 4029 2020年8月24日査読有り

Reaction mechanism of: N-cyclopropylglycine oxidation by monomeric sarcosine oxidase

Mitsuo Shoji, Yukihiro Abe, Mauro Boero, Yasuteru Shigeta, Yoshiaki Nishiya

Physical Chemistry Chemical Physics 22(29) 16552 - 16561 2020年8月7日査読有り

Efficient Conformational Sampling of Collective Motions of Proteins with Principal Component Analysis-Based Parallel Cascade Selection Molecular Dynamics

Yasuda, Takunori, Shigeta, Yasuteru, Harada, Ryuhei

Journal of chemical information and modeling 60(8) 4021 - 4029 2020年8月査読有り

Regenerations of Initial Velocities in Parallel Cascade Selection Molecular Dynamics (PaCS-MD) Enhance the Conformational Transitions of Proteins

Hayato Aida, Yasuteru Shigeta, Ryuhei Harada

Chemistry Letters 49(7) 798 - 801 2020年7月査読有り

The dynamics of S-adenosyl-methionine and S-adenosyl-homocysteine in Mouse Dnmt1 is driven by their structural flexibilities

Takunori Yasuda, Yasuteru Shigeta, Ryuhei Harada

Chemistry Letters 49(7) 785 - 788 2020年7月査読有り

Analytical Method Using a Scaled Hypersphere Search for High-Dimensional Metadynamics Simulations

Yuki Mitsuta, Yasuteru Shigeta

Journal of Chemical Theory and Computation 16(6) 3869 - 3878 2020年6月9日査読有り

Comprehensive Predictions of Secondary Structures on Proteins of Various Organisms

Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada

Journal of Molecular Biology, in preparation 2020年6月査読有り

Enhanced Conformational Sampling Method Based on Anomaly Detection Parallel Cascade Selection Molecular Dynamics: ad-PaCS-MD

Ryuhei Harada, Kota Yamaguchi, Yasuteru Shigeta

Journal of Chemical Theory and Computation, in preparation 2020年6月査読有り

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

Takeshi Murakawa, Kazuo Kurihara, Mitsuo Shoji, Chie Shibazaki, Tomoko Sunami, Taro Tamada, Naomine Yano, Taro Yamada, Katsuhiro Kusaka, Mamoru Suzuki, Yasuteru Shigeta, Ryota Kuroki, Hideyuki Hayashi, Takato Yano, Katsuyuki Tanizawa, Motoyasu Adachi, Toshihide Okajima

Proceedings of the National Academy of Sciences of the United States of America 117(20) 10818 - 10824 2020年5月19日査読有り

Understanding the detection mechanisms and ability of molecular hydrogen on three-dimensional bicontinuous nanoporous reduced graphene oxide

Yoshikazu Ito, Megumi Kayanuma, Yasuteru Shigeta, Jun Ichi Fujita, Yoichi Tanabe

Materials 13(10) 2259 2020年5月1日査読有り

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

Yasuhiro Machida, Takeshi Murakawa, Akiko Sakai, Mitsuo Shoji, Yasuteru Shigeta, Hideyuki Hayashi

JOURNAL OF BIOCHEMISTRY 167(4) 357 - 364 2020年4月査読有り

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

Yasuhiro Machida, Takeshi Murakawa, Akiko Sakai, Mitsuo Shoji, Yasuteru Shigeta, Hideyuki Hayashi

Journal of biochemistry 167(4) 357 - 364 2020年4月査読有り

Distribution of counter ions in negatively-charged lipid/water/air interface: Molecular dynamics study

Teruyuki Takahashi, Ryuhei Harada, Yasuteru Shigeta

Chemistry Letters 49(4) 361 - 363 2020年4月査読有り

Target identification using homopharma and network-based methods for predicting compounds against dengue virus-infected cells

Kowit Hengphasatporn, Kitiporn Plaimas, Apichat Suratanee, Peemapat Wongsriphisant, Jinn Moon Yang, Yasuteru Shigeta, Warinthorn Chavasiri, Siwaporn Boonyasuppayakorn, Thanyada Rungrotmongkol

Molecules 25(8) 1883 2020年4月査読有り

Split Conformation of Chaetomium Thermophilum Hsp104 Disaggregase

Inoue Yosuke, Hanazono Yuya, Noi Kentaro, Kawamoto Akihiro, Kimatsuka Masato, Harada Ryuhei, Takeda Kazuki, Iwamasa Natsuki, Noguchi Keiichi, Shigeta Yasuteru, Namba Keiichi, Ogura Teru, Miki Kunio, Shinohara Kyosuke, Yohda Masafumi

Science Advances, submitted 2020年4月査読有り

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