SHIGETA Yasuteru
- Refereed academic journal/Refereed international conference paper
- 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 - 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 - 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 - 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 - Comprehensive predictions of secondary structures for comparative analysis in different species
Morita Rikuri; Shigeta Yasuteru; Harada Ryuhei
Journal of structural biology/213(2), 2021-06-01 - Alkyne-Tagged Apigenin, a Chemical Tool to Navigate Potential Targets of Flavonoid Anti-Dengue Leads
Hengphasatporn Kowit; Kaewmalai Benyapa; Jansongsaeng ...
MOLECULES/26(22), 2021-11 - Experimental and theoretical study on converting myoglobin into a stable domain-swapped dimer by utilizing a tight hydrogen bond network at the hinge region
Xie Cheng; Shimoyama Hiromitsu; Yamanaka Masaru; Nagao...
RSC ADVANCES/11(59)/pp.37604-37611, 2021-11 - Next generation quantum theory of atoms in molecules for the design of emitters exhibiting thermally activated delayed fluorescence with laser irradiation
Li Zi; Yang Yong; Xu Tianlv; Fruchtl Herbert; van Mou...
JOURNAL OF COMPUTATIONAL CHEMISTRY/43(3)/pp.206-214, 2022-01 - On-Demand Chirality Transfer of Human Serum Albumin to Bis(thiophen-2-yl)hexafluorocyclopentenes through Their Photochromic Ring Closure
Saeki Yuri; Kayanuma Megumi; Nitta Aki; Shigeta Yasut...
JOURNAL OF ORGANIC CHEMISTRY/86(18)/pp.12549-12558, 2021-09 - more...
- Theoretical Characterization of the Electronic and Spin Structures for Iron–Sulfur Cubane in Reduced High-Potential Iron–Sulfur Proteins Using Density Functional Theory