重田 育照(シゲタ ヤステル)
- 査読付き学術雑誌・国際会議論文
- Comprehensive Analysis of Intrinsically Disordered Regions to Elucidate Their Physical Properties using a Modified Parameter
Aida Hayato; Harada Ryuhei; Shigeta Yasuteru; Tomii K...
BIOPHYSICAL JOURNAL/120(3::1)/pp.216A-216A, 2021-02 - 環状ペプチドの膜透過における溶媒和自由エネルギー計算
栁 昂輝; 原田 隆平; 満田 祐樹; 重田育照
日本コンピュータ化学会/19(4)/pp.125-127, 2021-03 - Rearrangements of Water Molecules in Parallel Cascade Selection Molecular Dynamics Enhance Structural Explorations of Proteins
Morita Rikuri; Shigeta Yasuteru; Harada Ryuhei
Bulletin of the Chemical Society of Japan/94(1)/pp.97-105, 2021-01 - Proton Conduction Mechanism for Anhydrous Imidazolium Hydrogen Succinate Based on Local Structures and Molecular Dynamics
Hori Yuta; Dekura Shun; Sunairi Yoshiya; Ida Tomonori; Mi...
The Journal of Physical Chemistry Letters/12(22)/pp.5390-5394, 2021-06 - Enhanced Conformational Sampling Method Based on Anomaly Detection Parallel Cascade Selection Molecular Dynamics: ad-PaCS-MD
Harada Ryuhei; Yamaguchi Kota; Shigeta Yasuteru
Journal of chemical theory and computation/16(10)/pp.6716-6725, 2020-10 - Conformation-Changeable π-Electronic Systems with Metastable Bent-Core Conformations and Liquid-Crystalline-State Electric-Field-Responsive Properties
Nakamura Kazuto; Sugiura Shinya; Araoka Fumito; Aya S...
Organic letters/23(2)/pp.305-310, 2021-01 - Weak O2 binding and strong H2O2 binding at the non-heme diiron center of trypanosome alternative oxidase
Yamasaki Sotaro; Shoji Mitsuo; Kayanuma Megumi; Sladek V...
Biochimica et biophysica acta. Bioenergetics/1862(4), 2021-04 - Structure, solubility, and permeability relationships in a diverse middle molecule library
Miyachi Hiroyuki; Kanamitsu Kayoko; Ishii Mayumi; Wata...
Bioorganic & medicinal chemistry letters/37, 2021-04 - Structural and functional characterization of nylon hydrolases
Negoro Seiji; Kato Dai-Ichiro; Ohki Taku; Yasuhira Ke...
Methods in enzymology/648/pp.357-389, 2021-04 - Split conformation of Chaetomium thermophilum Hsp104 disaggregase
Inoue Yosuke; Hanazono Yuya; Noi Kentaro; Kawamoto Ak...
Structure (London, England : 1993)/29(7)/pp.1-10, 2021-07 - Computational Analysis Reveals a Critical Point Mutation in the -Terminal Region of the Signaling Lymphocytic Activation Molecule Responsible for the Cross-Species Infection with Canine Distemper Virus
Yamamoto Yuta; Nakano Shogo; Seki Fumio; Shigeta Yasu...
Molecules (Basel, Switzerland)/26(5), 2021-02 - The Folding of Trp-cage is Regulated by Stochastic Flip of the Side Chain of Tryptophan
Yasuda Takunori; Shigeta Yasuteru; Harada Ryuhei
CHEMISTRY LETTERS/50(1)/pp.162-165, 2021-01 - Unique protonation states of aspartate and topaquinone in the active site of copper amine oxidase
Shoji Mitsuo; Murakawa Takeshi; Boero Mauro; Shigeta Yas...
RSC ADVANCES/10(63)/pp.38631-38639, 2020-10 - Agonist and Antagonist-Diverted Twisting Motions of a Single TRPV1 Channel
Fujimura Shoko; Mio Kazuhiro; Kuramochi Masahiro; Seki...
JOURNAL OF PHYSICAL CHEMISTRY B/124(51)/pp.11617-11624, 2020-12 - Dibromopinocembrin and Dibromopinostrobin Are Potential Anti-Dengue Leads with Mild Animal Toxicity
Boonyasuppayakorn Siwaporn; Saelee Thanaphon; Visitchan...
MOLECULES/25(18), 2020-09 - Molecular Mechanism for the Actin-Binding Domain of alpha-Actinin Ain1 Elucidated by Molecular Dynamics Simulations and Mutagenesis Experiments
Morita Rikuri; Nakano Kentaro; Shigeta Yasuteru; Harada ...
JOURNAL OF PHYSICAL CHEMISTRY B/124(39)/pp.8495-8503, 2020-10 - プロトン伝導性PVPA-xIm複合体のプロトン伝導機構の理論的解明
Hori Yuta; Suetake Toshiya; Ida Tomonori; Mizuno Motohir...
The Journal of Computer Chemistry, Japan/19(4)/pp.131-132, 2021-02 - Role of the Propionic Acid Side-Chain of C-Phycocyanin Chromophores in the Excited States for the Photosynthesis Process
Mishima Kenji; Shoji Mitsuo; Umena Yasufumi; Boero Mauro...
Bulletin of the Chemical Society of Japan/93(12)/pp.1509-1519, 2020 - Tunneling matrix element and tunneling pathways of protein electron transfer calculated with a fragment molecular orbital method
Kitoh-Nishioka Hirotaka; Shigeta Yasuteru; Ando Koji
JOURNAL OF CHEMICAL PHYSICS/153(10), 2020-09 - Molecular Motions of Imidazole in Poly(vinylphosphonic acid)-imidazole Composites Investigated by Molecular Dynamics Simulations
Hori Yuta; Suetake Toshiya; Shigeta Yasuteru; Ida Tomono...
Chemistry Letters/50(1)/pp.17-20, 2020-10 - 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)/pp.4021-4029, 2020-08 - Self-Associating Curved π-Electronic Systems with Electron-Donating and Hydrogen-Bonding Properties
Haketa Yohei; Miyasue Mika; Kobayashi Yoichi; Sato Ryuma...
Journal of the American Chemical Society/142(38)/pp.16420-16428, 2020-08 - Reaction mechanism of N-cyclopropylglycine oxidation by monomeric sarcosine oxidase
Shoji Mitsuo; Abe Yukihiro; Boero Mauro; Shigeta Yasuter...
PHYSICAL CHEMISTRY CHEMICAL PHYSICS/22(29)/pp.16552-16561, 2020-08 - Analytical Method Using a Scaled Hypersphere Search for High-Dimensional Metadynamics Simulations
Mitsuta Yuki; Shigeta Yasuteru
JOURNAL OF CHEMICAL THEORY AND COMPUTATION/16(6)/pp.3869-3878, 2020-06 - Why Are Lopinavir and Ritonavir Effective against the Newly Emerged Coronavirus 2019? Atomistic Insights into the Inhibitory Mechanisms
Nutho Bodee; Mahalapbutr Panupong; Hengphasatporn Kowi...
BIOCHEMISTRY/59(18)/pp.1769-1779, 2020-05 - さらに表示...
- Comprehensive Analysis of Intrinsically Disordered Regions to Elucidate Their Physical Properties using a Modified Parameter