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
- 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 - A post-process to estimate an approximated minimal free energy path based on local centroids
Morita Rikuri; Shigeta Yasuteru; Harada Ryuhei
CHEMICAL PHYSICS LETTERS/782, 2021-11 - Estimation of the relative contributions to the electronic energy transfer rates based on Forster theory: The case of C-phycocyanin chromophores
Mishima Kenji; Shoji Mitsuo; Umena Yasufumi; Boero Ma...
Biophysics and physicobiology/18/pp.196-214, 2021 - Independent Nontargeted Parallel Cascade Selection Molecular Dynamics (Ino-PaCS-MD) to Enhance the Conformational Sampling of Proteins
Yasuda Takunori; Morita Rikuri; Shigeta Yasuteru; Harada ...
JOURNAL OF CHEMICAL THEORY AND COMPUTATION/17(9)/pp.5933-5943, 2021-09 - In silico mutational analyses reveal different ligand-binding abilities of double pockets of medaka fish taste receptor type 1 essential for efficient taste recognition
Aida Hayato; Morita Rikuri; Shigeta Yasuteru; Harada Ryuhei
PHYSICAL CHEMISTRY CHEMICAL PHYSICS/23(36)/pp.20398-20405, 2021-09 - Phosphorylation in the accessory domain of yeast histone chaperone protein 1 exposes the nuclear export signal sequence
Ashida Sho; Morita Rikuri; Shigeta Yasuteru; Harada Ryuhei
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS/Epub, 2021-09 - Integrate in silico studies on the role of nicotinamide adenine dinucleotide (NADH) binding in activating C-terminal binding protein 2 (CtBP2)
Tsukasa Aoyagi; Yoshino Ryunosuke; Yuki Mitsuta; Rikuri ...
Chemistry Letters/51(1)/pp.1-4, 2021-10 - Effects of mechanical grinding on the phase behavior and anhydrous proton conductivity of imidazolium hydrogen succinate
Dekura Shun; Sunairi Yoshiya; Okamoto Kei; Takeiri Fumit...
Solid State Ionics/372/p.115775, 2021-12 - Could London Dispersion Force Control Regioselective (2+2) Cyclodimerizations of Benzynes? YES: Application to the Synthesis of Helical Biphenylenes
Ikawa Takashi; Yamamoto Yuta; Heguri Akito; Fukumoto ...
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY/143(29)/pp.10853-10859, 2021-07 - Control of chirality, bond flexing and anharmonicity in an electric field
Li Zi; Nie Xing; Xu Tianlv; Li Shuman; Yang Yong; Fr...
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY/121(22), 2021-11 - Chirality without Stereoisomers: Insight from the Helical Response of Bond Electrons
Xu Tianlv; Nie Xing; Li Shuman; Yang Yong; Fruchtl H...
CHEMPHYSCHEM/22(19)/pp.1989-1995, 2021-10 - pyProGA-A PyMOL plugin for protein residue network analysis
Sladek Vladimir; Yamamoto Yuta; Harada Ryuhei; Shoji ...
PLOS ONE/16(7), 2021-07 - Interaction of 8-anilinonaphthalene-1-sulfonate with SARS-CoV-2 main protease and its application as a fluorescent probe for inhibitor identification
Deetanya Peerapon; Hengphasatporn Kowit; Wilasluck Pat...
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL/19/pp.3364-3371, 2021 - さらに表示...
- Halogenated baicalein as a promising antiviral agent toward SARS-CoV-2 main protease