重田育照 (Yasuteru Shigeta) - 論文

Evaluation of an Appropriate Standard Hydrogen Electrode Potential for Computing Redox Potentials of Catechins with Density Functional Theory

Duan, L., Takano, Y., Shigeta, Y.

Chemistry Letters 51(7) 2022年

Design, synthesis, in vitro, in silico, and SAR studies of flavone analogs towards anti-dengue activity

Patigo, A., Hengphasatporn, K., Cao, V., Paunrat, W., Vijara, N., Chokmahasarn, T., Maitarad, P., Rungrotmongkol, T., Shigeta, Y., Boonyasuppayakorn, S. …

Scientific Reports 12(1) 2022年

Pharmacophore-Based Virtual Screening and Experimental Validation of Pyrazolone-Derived Inhibitors toward Janus Kinases

Sanachai, K., Mahalapbutr, P., Hengphasatporn, K., Shigeta, Y., Seetaha, S., Tabtimmai, L., Langer, T., Wolschann, P., Kittikool, T., Yotphan, S. …

ACS Omega 7(37) 33548-33559 2022年

Vacancy-type defects in TiN/ZrO₂/TiN capacitors probed by monoenergetic positron beams

Uedono, A., Takahashi, N., Hasunuma, R., Harashima, Y., Shigeta, Y., Ni, Z., Matsui, H., Notake, A., Kubo, A., Moriya, T. …

Thin Solid Films 762 2022年

Protein Structure Validation Derives a Smart Conformational Search in a Physically Relevant Configurational Subspace

Yasuda, T., Morita, R., Shigeta, Y., Harada, R.

Journal of Chemical Information and Modeling 62(23) 2022年

Calculation of the permeability coefficients of small molecules through lipid bilayers by free-energy reaction network analysis following the explicit treatment of the internal conformation of the solute

Yuki Mitsuta, Toshio Asada, Yasuteru Shigeta

Physical Chemistry Chemical Physics 2022年

Supramolecular polymerization of thiobarbituric acid naphthalene dye

Takumi Aizawa, Maika Kawaura, Takashi Kajitani, Kowit Hengphasatporn, Yasuteru Shigeta, Shiki Yagai

Chemical Communications 58(67) 9365-9368 2022年

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, Herber, van Mourik, Tanja, Paterson, Martin J, Shigeta, Yasuteru, Kirk, Steven R, Jenkins, Samantha

JOURNAL OF COMPUTATIONAL CHEMISTRY 43(3) 206-214 2022年1月査読有り

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) 13042 2021年12月査読有り

Recent developments of computational methods for pKa pre-diction based on electronic structure theory with solvation models

Fujiki, R, Matsui, T, Shigeta, Yasuteru, Nakano, H, Yoshida, N

Multidisciplinary Scientific Journal 4(4) 849-864 2021年12月査読有り

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) 1241 2021年12月査読有り責任著者

Effects of mechanical grinding on the phase behavior and anhydrous proton conductivity of imidazolium hydrogen succinate

Dekura, Shun, Sunairi, Yoshiya, Okamoto, Kei, Takeiri, Fumitaka, Kobayashi, Genki, Hori, Yuta, Shigeta, Yasuteru, Mori, Hatsumi

Solid State Ionics 372 115775 2021年12月査読有り

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) 12712-12717 2021年11月25日

Control of chirality, bond flexing and anharmonicity in an electric field

Li, Zi, Nie, Xing, Xu, Tianlv, Li, Shuman, Yang, Yong, Fruchtl, Herber, van Mourik, Tanja, Kirk, Steven R, Paterson, Martin J, Shigeta, Yasuteru …

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 121(22) 2021年11月査読有り

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年11月査読有り

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, Satoshi, Komori, Hirofumi, Shibata, Naoki, Higuchi, Yoshiki, Shigeta, Yasuteru, Hirota, Shun

RSC ADVANCES 11(59) 37604-37611 2021年11月査読有り

Alkyne-Tagged Apigenin, a Chemical Tool to Navigate Potential Targets of Flavonoid Anti-Dengue Leads

Hengphasatporn, Kowi, Kaewmalai, Benyapa, Jansongsaeng, Somruedee, Badavath, Vishnu Nayak, Saelee, Thanaphon, Chokmahasarn, Thamonwan, Khotavivattana, Tanatorn, Shigeta, Yasuteru, Rungrotmongkol, Thanyada …

MOLECULES 26(22) 2021年11月査読有り

Chirality without Stereoisomers: Insight from the Helical Response of Bond Electrons

Xu, Tianlv, Nie, Xing, Li, Shuman, Yang, Yong, Fruchtl, Herber, van Mourik, Tanja, Kirk, Steven R, Paterson, Martin J, Shigeta, Yasuteru, Jenkins, Samantha

CHEMPHYSCHEM 22(19) 1989-1995 2021年10月査読有り

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, Morita, Ryuhei, Harada, Yasuteru, Shigeta

Chemistry Letters 51(1) 1-4 2021年10月査読有り

Solubility and Membrane Permeability of Cyclic Dipeptides Approximately Estimated by Quantum Chemistry and Molecular Dynamics Calculations

Yanagi, Koki, Mitsuta, Yuki, Takaoka, Kenta, Takahashi, Teruyuki, Hengphasatporn, Kowi, Harada, Ryuhei, Shigeta, Yasuteru

Chemistry Letters 50(12) 1964-1967 2021年9月査読有り責任著者

重田育照

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