究業績

原著論文


    2017
  1. "Capturing an initial intermediate during enzymatic reaction of P450nor using time-resolved XFEL crystallography and caged-substrate"
    Tosha, Takehiko; Nomura, Takashi; Nishida, Takuma; Saeki, Naoya; Okubayashi, Kouta; Yamagiwa, Raika; Sugahara, Michihiro; Nakane, Takanori; Yamashita, Keitaro; Hirata, Kunio; Ueno, Go; Kimura, Tetsunari; Hisano, Tamao; Muramoto, Kazumasa; Sawai, Hitomi; Takeda, Hnae; Mizobata, Eiichi; Yamashita, Ayumi; Kanematsu, Yusuke; Takano, Yu; Nango, Eriko; Tanaka, Rie; Nureki, Osamu; Ikemoto, Yuka; Murakami, Nironori; Owada, Shigeki; Tono, Kensuke; Yabashi, Makina; Yamamoto, Masaki; Ago, Hideo; Iwata, So; Sugimoto, Hiroshi*; Shiro, Yoshitsugu*; Kubo, Minoru*
    Nat. Comm. 2017, 8, 1585.

  2. "Theoretical Study of Magnetic Interaction in Pyrazole-bridged Dinuclear Cu(II) Complex"
    Miyagi, Koji; Kitagawa, Yasutaka*; Asaoka, Mizuki; Teramoto, Rena; Natori, Yoshiki; Saito, Toru; Nakano, Masayoshi*
    Polyhedron 2017, 136, 132-135.

  3. "Density functional study of the magneto-structural correlations of manganese complexes, [Mn2O2Hn(salpn)2]+(2-n) (n=0-2) from the viewpoint of the protonation modes of the bridging oxygen anions"
    Miyagawa, Koichi; Komi, Kyohei; Ohnari, Jinta; Maruyama, Tomohiro; Yamanaka, Shusuke*; Saito, Toru; Kawakami, Takashi; Yamaguchi, Kizashi; Okumura, Mitsutaka
    Polyhedron 2017, 136, 102-109.

  4. "Assessment of Semi-empirical Molecular Orbital Calculations for Describing Magnetic Interactions"
    Saito, Toru*; Kitagawa, Yasutaka; Kawakami, Takashi; Yamanaka, Shusuke; Okumura, Mitsutaka; Takano, Yu
    Polyhedron 2017, 136, 52-57.

  5. "Quantum Mechanics Study on Synthetic Models of Copper-containing Quercetin 2,4-Dioxygenase"
    Numata, Takahiro; Saito, Toru*; Kawakami, Takashi; Yamanaka, Shusuke; Okumura, Mitsutaka
    Polyhedron 2017, 136, 45-51.

  6. "rPM6 Parameters for Manganese and Application to Transition State Search for Oxidation Reactions of Cyclohexane by Manganese(IV)-Oxo Species"
    Saito, Toru*; Takano, Yu
    Chem. Lett. 2017, 46, 1567-1569.

  7. "Full-valence density matrix renormalization group calculations on meta-benzyne, based on unrestricted natural orbitals Revisit of seamless continuation from broken-symmetry to symmetry-adapted models for diradicals"
    Kawakami, Takashi*; Saito, Toru; Sharma Sandeep; Yamanaka, Shusuke; Yamada, Satoru; Nakajima Takahito; Okumura, Mitsutaka; Yamaguchi, Kizashi*
    Mol. Phys. 2017, 115, 2267-2284.

  8. "UNO DMRG CI Calculations of Effective Exchange Integrals for m-Phenylene-bis-methylene Spin Clusters"
    Kawakami, Takashi*; Sano, Shinsuke; Saito, Toru; Sharma Sandeep; Shoji, Mitsuo; Yamada, Satoru; Takano, Yu; Yamanaka, Shusuke; Okumura, Mitsutaka; Nakajima Takahito; Yamaguchi, Kizashi*
    Mol. Phys. 2017, 115, 2154-2167.

  9. "Heterogeneous catalase-like activity of gold(I)–cobalt(III) metallosupramolecular ionic crystals"
    Yamada, Mihoko; Yoshinari, Nobuto; Kuwamura, Naoto; Saito, Toru; Okada, Satoshi; Maddala, Sai Prakash; Harano, Koji; Nakamura, Eiichi; Yamagami, Kohei; Yamanaka, Keisuke; Sekiyama, Akira; Suenobu, Tomoyoshi; Yamada, Yusuke; Konno, Takumi*
    Chem. Sci. 2017, 8, 2671-2676.

  10. "Common folding processes of mini-proteins: Partial formations of secondary structures initiate the immediate protein folding"
    Hadara, Ryuhei*; Takano, Yu; Shigeta, Yasuteru
    J. Comput. Chem. 2017, 38, 790-797.


  11. "Applicability of Density Functional Tight Binding Method with Dispersion Correction to Investigate the Adsorption of Porphyrin/Porphycene Metal Complexes on Graphene"
    Kanematsu, Yusuke*; Gohara, Kazutoshi; Yamada, Hiroko ; Takano, Yu*
    Chem. Lett. 2017, 46, 51-52.

  12. 2016
  13. "医療分野を担う情報処理技術者の育成 -広島市立大学情報科学部医用情報科学科の学生実験-"
    福田浩士,中野靖久,藤原久志,香田次郎,常盤達司
    日本神経回路学会誌 2016, 23, 146–152.

  14. "Reparameterization of PM6 applied to organic diradical molecules"
    Saito, Toru*; Kitagawa, Yasutaka; Takano, Yu
    J. Phys. Chem. A 2016, 120, 8750–8760.

  15. "Recycling of biodiesel fuel wastewater for use as a liquid fertilizer for hydroponics"
    Kohda, Jiro*; Nakano, Yasuhisa; Kugimiya, Akimitsu; Takano, Yu; Yano, Takuo
    J. Mater. Cycles Waste Manag. 2016, 1-9.

  16. "Inverse Ubbelohde effect in the short hydrogen bond of photosystem II: Relation between H/D isotope effect and symmetry in potential energy profile."
    Kanematsu, Yusuke*; Tachikawa, Masanori; Takano, Yu*
    J. Comput. Chem. 2016, 37, 2140-2145.
    Front cover of J. Comput. Chem.


  17. "Elastic properties of dynein motor domain obtained from all-atom molecular dynamics simulations."
    Kamiya, Narutoshi*; Mashimo, Tadaaki; Takano, Yu; Kon, Takahide; Kurisu, Genji; Nakamura, Haruki
    Protein Eng. Des. Sel. 2016, 29, 317-326.

  18. "TaBoo SeArch algorithm with a modified inverse histogram for reproducing biologically relevant rare events of proteins."
    Harada, Ryuhei*; Takano, Yu*; Shigeta Yasuteru*
    J. Chem. Theory Comput. 2016, 12, 2436-2445.

  19. "QM/MM study of hydrolysis of arginine catalysed by arginase."
    Saito Toru*; Kawakami, Takashi; Yamanaka, Shusuke; Okumura, Mitsutaka
    Mol. Phys. 2016, 114, 431-439.

  20. "Nearsightedness-related indices of finite systems based on linear response function:one dimensional cases."
    Mitsuta, Yuki; Yamanaka, Shusuke*; Saito, Toru; Kawakami, Takashi; Yamaguchi, Kizashi; Okumura, Mitsutaka; Nakamura, Haruki
    Mol. Phys. 2016, 114, 380-388.

  21. "Structural basis for the membrane association of ankyrin G via palmitoylation."
    Fujiwara, Yuichiro*; Kondo, Hiroko X.; Shirota, Matsuyuki; Kobayashi Megumi; Takeshita, Kohei; Nakagawa, Atsushi; Okamura Yasushi; Kinoshita Kengo*
    Sci. Rep. 2016, 6, 23981(1-11).

  22. "Flow analysis of amino acids by using a newly developed aminoacyl-tRNA synthetase–immobilized, small reactor column–based assay."
    Kugimiya, Akimitsu*; Konishi, Hidenori; Fukada, Rie
    Appl. Biochem. Biotech. 2016, 178, 924-931.

  23. "Development of massive multi-level molecular dynamics simulation program, Platypus (PLATform for dYnamic Protein Unified Simulation), for the elucidation of protein functions."
    Takano, Yu*; Nakata, Kazuto; Yonezawa, Yasushige; Nakamura, Haruki
    J. Comput. Chem. 2016, 37, 1125-1132.

  24. "Direct interaction between the voltage-sensors produces coorperative sustained deactivation in voltage-gated H+ channel dimers."
    Okuda, Hiroko; Yonezawa, Yasushige; Takano, Yu; Okamura, Yasushi; Fujiwara, Yuichiro*
    J. Biol. Chem. 2016, 291, 5935–5947.

  25. "Density functional study of molecular interactions in secondary structures of proteins."
    Takano, Yu*; Kusaka, Ayumi; Nakamura, Haruki
    Biophysics and Physicobiology 2016, 13, 27-35.

  26. 2015
  27. "Chemiluminescence detection of serine, proline, glycine, asparagine, leucine, and histidine by using corresponding aminoacyl-tRNA synthetases as recognition elements."
    Kugimiya, Akimitsu*; Fukada, Rie
    Appl. Biochem. Biotech. 2015, 176, 1195-1202.

  28. "Efficient conformational sampling of proteins based on a multi-dimensional inverse histogram: An application to folding of chignolin in explicit solvent."
    Harada, Ryuhei*; Takano, Yu*; Shigeta, Yasuteru*
    Chem. Phys. Lett. 2015, 630, 68-75.

  29. "Enhanced conformational sampling method for proteins based on the TaBoo SeArch algorithm: Application to the folding of a mini-protein, chignolin."
    Harada, Ryuhei*; Takano, Yu*; Shigeta, Yasuteru*
    J. Comput. Chem. 2015, 36, 763-772.

  30. "Protein folding pathways extracted by OFLOOD: Outlier FLOODing method."
    Harada, Ryuhei*; Nakamura, Tomotake; Takano, Yu; Shigeta, Yasuteru*
    J. Comput. Chem. 2015, 36, 97-102.