SHIGETA Yasuteru

Researcher's full information

Refereed academic journal/Refereed international conference paper

• Free-energy Profiles for Membrane Permeation of Compounds Calculated Using Rare-Event Sampling Methods
  Harada Ryuhei; Morita Rikuri; Shigeta Yasuteru
  JOURNAL OF CHEMICAL INFORMATION AND MODELING/63(1)/pp.259-269, 2023-01
• Biological advantage of the arrangements of C-phycocyanin chromophores in phycobilisome from the electronic energy transfer viewpoint
  Mishima Kenji; Shoji Mitsuo; Umena Yasufumi; Shigeta ...
  BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN/96(4)/pp.381-393, 2023-04
• Deprotonation-Induced and Ion-Pairing-Modulated Diradical Properties of Partially Conjugated Pyrrole–Quinone Conjunction
  Shinya Sugiura; Takashi Kubo; Yohei Haketa; Yuta Hori...
  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY/145(14)/pp.8122-8129, 2023-03
• 有機分子触媒を用いたアミノ酸ラセミ化反応の理論的研究
  渡辺 七都稀; 堀 優太; 庄司 光男; 重田 育照
  Journal of Computer Chemistry, Japan/21(4)/pp.80-81, 2023-03
• 4-hydroxyphenylpyruvate dioxygenase (HPPD)における金属活性中心の力場パラメータの構築とその評価
  宗井 陽平; 堀 優太; Kowit Hengphasatporn; 原田 隆平; 重田 育照
  Journal of Computer Chemistry, Japan/21(4)/pp.82-84, 2023-03
• Theoretical Characterization of the Electronic and Spin Structures for Iron–Sulfur Cubane in Reduced High-Potential Iron–Sulfur Proteins Using Density Functional Theory
  Hori Yuta; Sato Ayaka; Yasuteru Shigeta
  JOURNAL OF COMPUTER CHEMISTRY-JAPAN/21(4)/pp.77-79, 2023-03
• 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
  Sato Ayaka; Hori Yuta; Yasuteru Shigeta
  Inorganic Chemistry/62(5)/pp.2040-2048, 2023-01
• Supramolecular polymerization of thiobarbituric acid naphthalene dye
  Aizawa Takumi; Kawaura Maika; Kajitani Takashi; Hengph...
  CHEMICAL COMMUNICATIONS/58(67)/pp.9365-9368, 2022-08
• Evaluation of an Appropriate Standard Hydrogen Electrode Potential for Computing Redox Potentials of Catechins with Density Functional Theory
  Duan Lian; Takano Yu; Shigeta Yasuteru
  CHEMISTRY LETTERS/51(7)/pp.673-677, 2022-07
• Structural Validation by the G-Factor Properly Regulates Boost Potentials Imposed in Conformational Sampling of Proteins
  Yasuda Takunori; Morita Rikuri; Shigeta Yasuteru; Harada ...
  JOURNAL OF CHEMICAL INFORMATION AND MODELING/62(14)/pp.3442-3452, 2022-07
• 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
  Wansri Rattanaporn; Lin Aye Chan Khine; Pengon Juthara...
  MOLECULES/27(9), 2022-05
• Theoretical Investigation into a Possibility of Formation of Propylene Oxide Homochirality in Space
  Hori Yuta; Nakamura Honami; Sakawa Takahide; Natsuki Wat...
  Astrobiology/22(11)/pp.1330-1336, 2022-09
• Comprehensive Search of Stable Isomers of Alanine and Alanine Precursors in Prebiotic Syntheses
  Mitsuo Shoji; Natsuki Watanabe; Hori Yuta; Kenji Furuya; ...
  Astrobiology/22(9)/pp.1129-1142, 2022-09
• Theoretical Prediction of the Redox Potential of Catechins with First Principle Calculation
  Duan Lian; Takano Yu; Shigeta Yasuteru
  JOURNAL OF COMPUTER CHEMISTRY-JAPAN/20(4)/pp.137-139, 2021-03
• The role of ATP in solubilizing RNA-binding protein fused in sarcoma
  Aida Hayato; Shigeta Yasuteru; Harada Ryuhei
  PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS/90(8)/pp.1606-1612, 2022-08
• Heme-bound tyrosine vibrations in hemoglobin M: Resonance Raman, crystallography, and DFT calculation
  Nagatomo Shigenori; Shoji Mitsuo; Terada Takuto; Nakatani...
  BIOPHYSICAL JOURNAL/121(14)/pp.2767-2780, 2022-06
• Halogenated baicalein as a promising antiviral agent toward SARS-CoV-2 main protease
  Hengphasatporn Kowit; Wilasluck P.; Deetanya P.; Wangkano...
  JOURNAL OF CHEMICAL INFORMATION AND MODELING/62(6)/pp.1498-1509, 2022-03-4
  
  PubMed
• Halogenated baicalein as a promising antiviral agent toward SARS-CoV-2 main protease
  Hengphasatporn Kowit; Wilasluck P.; Deetanya P.; Wangkano...
  JOURNAL OF CHEMICAL INFORMATION AND MODELING/62(6)/pp.1498-1509, 2022-03
  
  PubMed
• A Free Energy Landscape Analysis of Calmodulin Obtained from an NMR-data Utilized Multi-scale Divide-and-conquer Molecular Dynamics Simulation
  Shimoyama Hiromitsu; Shigeta Yasuteru
  LIFE-BASEL/11(11)/p.1241, 2021-12
• Recent developments of computational methods for pKa prediction based on electronic structure theory with solvation models
  Fujiki R.; Matsui T.; Shigeta Yasuteru; Nakano H.; Yoshid...
  Multidisciplinary Scientific Journal/4(4)/pp.849-864, 2021-12
• Residue Folding Degree-Relationship to Secondary Structure Categories and Use as Collective Variable
  Sladek Vladimir; Harada Ryuhei; Shigeta Yasuteru
  International Journal of Molecular Sciences/22(23)/p.13042, 2021-12
• Ligand Binding Path Sampling Based on Parallel Cascade Selection Molecular Dynamics: LB-PaCS-MD
  Aida Hayato; Shigeta Yasuteru; Harada Ryuhei
  Materials/15(4), 2022-02
• Solubility and Membrane Permeability of Cyclic Dipeptides Approximately Estimated by Quantum Chemistry and Molecular Dynamics Calculations
  Yanagi Koki; Mitsuta Yuki; Takaoka Kenta; Takahashi Teru...
  Chemistry Letters/50(12)/pp.1964-1967, 2021-09
• Histone H3 Inhibits Ubiquitin-Ubiquitin Intermolecular Interactions to Enhance Binding to DNA Methyl Transferase 1
  Yasuda Takunori; Morita Rikuri; Shigeta Yasuteru; Harada ...
  JOURNAL OF MOLECULAR BIOLOGY/434(2), 2022-01-30
  
  PubMed
• Structural Variations of Metallothionein with or without Zinc Ions Elucidated by All-Atom Molecular Dynamics Simulations
  Morita Rikuri; Shigeta Yasuteru; Harada Ryuhei
  The journal of physical chemistry. B/125(46)/pp.12712-12717, 2021-11-25
  
  PubMed
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