研究業績

国際学会発表


    2023
  1. [Invited]"Effects of Reduction of a Plant-Type Ferredoxin [2Fe-2S] Active Center on Its Structure and Dynamics with Molecular Dynamics Simulations"
    Yu Takano, Tomoki Nakayoshi, Yusuke Ohnishi, Hideaki Tanaka, Genji Kurisu
    International Congress on Pure & Applied Chemistry
    Bali, Indonesia, September 15, 2023.

  2. [Invited]"Quantum Chemical and Statistical Analysis of Hemeproteins"
    Yusuke Kanematsu, Hiroko X. Kondo, Yu Takano
    International Congress on Pure & Applied Chemistry
    Bali, Indonesia, September 14, 2023.

  3. [Poster]"Computational estimation of the activation energy for the peptide-bond flip induced by active-center reduction of plant-type ferredoxin"
    Tomoki Nakayoshi, Yusuke Ohnishi, Hideaki Tanaka, Genji Kurisu, Yu Takano
    The 5th Conference of Theory and Applications of Computational Chemistry
    Sapporo, Japan, September 7, 2023.

  4. [Poster]"Prediction of Heme Protein Function with Random Forest Classifier Based on Porphyrin Distortions and Axial Ligands of Heme"
    Yu Takano, Hinako Fujikawa, Yusuke Kanematsu, Hiroko X. Kondo
    The 5th Conference of Theory and Applications of Computational Chemistry
    Sapporo, Japan, September 5, 2023.

  5. [Poster]"Characterization of P450nor by using statistical analysis and quantum chemical calculation"
    Yusuke Kanematsu, Hiroko X. Kondo, Yu Takano
    The 5th Conference of Theory and Applications of Computational Chemistry
    Sapporo, Japan, September 5, 2023.

  6. [Poster]"Structural Analysis of the Oxidized and Reduced Plant-Type Ferredoxin Using Long-Time Molecular Dynamics Simulations"
    Tomoki Nakayoshi, Yusuke Ohnishi, Hideaki Tanaka, Genji Kurisu, Yu Takano
    34th IUPAP Conference on Computational Physics
    Kobe, Japan, Augast 7, 2023.

  7. [Invited]"Computational study of the effect of active-center reduction on the structure of plant-type ferredoxin"
    Tomoki Nakayoshi, Yusuke Ohnishi, Hideaki Tanaka, Genji Kurisu, Yu Takano
    788. WE-Heraeus-Seminar "Beyond Imperfections: New Structure-Property Relationships in Ceramics and Glasses"
    Bad Honnef, Germany, May 23, 2023.

    8. 2022
  8. [Poster]"Development of the Web Application for the Analysis on the Structure-Function Correlation of Hemeproteins and its Expansion for Metalloproteins"
    Yusuke Kanematsu, Hiroko X. Kondo, Yu Takano
    10th Asian Biological Inorganic Chemistry Conference
    Kobe, Japan, November 30, 2022.

  9. [Poster]"Effects of Active-Center Reduction of Plant-Type Ferredoxin on Its Structure and Dynamics: Computational Analysis Using Molecular Dynamics Simulations"
    Tomoki Nakayoshi, Yusuke Ohnishi, Hideaki Tanaka, Genji Kurisu, Yu Takano
    10th Asian Biological Inorganic Chemistry Conference
    Kobe, Japan, November 30, 2022.

  10. [Invited]"Computational Study of Metal Centers in Proteins"
    Toru Saito, Shunya Suenaga, Tatsuya Fujiwara, Yu Takano
    10th Asian Biological Inorganic Chemistry Conference
    Kobe, Japan, November 29, 2022.

  11. [Invited]"Depolarizing effects in hydrogen bond energy in 310-helices revealed by quantum chemical analysis"
    Yu Takano, Hiroko X. Kondo, Haruki Nakamura
    International Congress on Pure & Applied Chemistry
    Kota Kinabalu, Malaysia, November 27, 2022.

  12. [Invited]"Theoretical investigation on the ATPase mechanism of F-actin"
    Yusuke Kanematsu, Yu Takano, Shuichi Takeda, Yuichiro Maeda
    International Congress on Pure & Applied Chemistry
    Kota Kinabalu, Malaysia, November 27, 2022.

    13. 2019
  13. [Poster]"Molecular dynamics study of structural fluctuations in CDR-H3 of anti-HIV antibodies PG9 and PG16"
    Naoki Tanabe, Ryo Kiribayashi, Hiroko X. Kondo, Daisuke Kuroda, Toru Saito, Jiro Kohda, Akimitsu Kugimiya, Yasuhisa Nakano, Kouhei Tsumoto, Yu Takano,
    MRM2019 Yokohama Symposia, Japan, December 12, 2019.

  14. [Poster]"Benchmark study on bond dissociation energies for large systems"
    Toru Saito, Hiroki Kambara, Seiya Yamamoto, Yu Takano,
    MRM2019 Yokohama Symposia, Japan, December 12, 2019.

  15. [Poster]"QM/MM study of the ATPase mechanism of F-actin"
    Yusuke Kanematsu, Yu Takano, Shuichi Takeda, Ryotaro Koike, Motonori Ota, Yuichiro Maeda MRM2019
    Yokohama Symposia, Japan, December 12, 2019.

  16. [Oral]"Statistical and density-functional analysis of the effect of heme porphyrin distortion in heme proteins"
    Yu Takano, Yusuke Kanematsu, Hiroko X. Kondo, Yasuhiro Imada
    MRM2019 Yokohama Symposia, Japan, December 12, 2019.

  17. [Invited]"Hydrogen bond donors and acceptors are generally depolarized in α-helices as revealed by a negative fragmentation approach"
    Yu Takano, Hiroko X. Kondo, Ayumi Kusaka, Shusuke Yamanaka, Haruki Nakamura
    International Congress on Pure & Applied Chemistry Yangon 2019
    Myanmar, August 6, 2019.

  18. [Invited]"Semiempirical Quantum Chemical Calculations on Quasi-Degenerate Systems "
    Toru Saito
    Symposium on Electronic Structure and Dynamics of Complex Systems
    Beijing Normal University, China, April 27, 2019.

  19. [Poster]"Molecular dynamics study of structural fluctuations in CDR-H3 of anti-HIV antibodies PG9 and PG16"
    Naoki Tanabe, Ryo Kiribayashi,Hiroko X. Kondo, Daisuke Kuroda, Toru Saito, Jiro Kohda, Akimitsu Kugimiya, Yasuhisa Nakano, Kohei Tsumoto, Yu Takano
    The 59th Sanibel Symposium
    Georgia, USA, February 18, 2019.

  20. [Poster]"Quantitative Assessment of Reparameterized PM6 (rPM6) for Hydrogen Atom Transfer Reactions"
    Toru Saito, Hiroki Kambara, Yu Takano
    The 59th Sanibel Symposium
    Georgia, USA, February 18, 2019.

    21. 2018
  21. [Invited]"Statistical and quantum-chemical analysis of the effect of heme porphyrin distortion in heme protein: Differences between oxidoreductases and oxygen carrier proteins"
    Yu Takano, Yusuke Kanematsu, Hiroko X. Kondo, Yasuhiro Imada
    International Congress on Pure & Applied Chemistry Langkawi 2018
    Langkawi, Malaysia, October 31, 2018.

  22. [Invited]"Applications of rPM6 to Catalytic Oxidation Reactions"
    Toru Saito
    International Congress on Pure & Applied Chemistry Langkawi 2018
    Langkawi, Malaysia, October 30, 2018.

  23. [Poster]"The ATP hydrolysis mechanism of fibrous actin"
    Yusuke Kanematsu, Yu Takano, Shuichi Takeda, Ryotaro Koike, Motonori Ota, Yuichiro Maeda
    47th European Muscle Conference 2018, Basic Medical Science Center of Semmelweis University
    Budapest, Hungary, August 31, 2018.

  24. [Poster]"Transition State Search Using rPM6 Method: Applications to Oxidation Reactions Catalyzed by Transition Metal Complexes"
    Toru Saito, Yu Takano
    43rd International Conference on Coordination Chemistry (ICCC-2018 Sendai Japan)
    Sendai international center, Sendai, Japan, August 2, 2018.

  25. [Poster]"Statistical and quantum-chemical analysis of the effect of heme porphyrin distortion in heme proteins: differences between oxidoreductases and oxygen carrier proteins"
    Yusuke Kanematsu, Hiroko X. Kondo, Yasuhiro Imada, Yu Takano
    43rd International Conference on Coordination Chemistry (ICCC-2018 Sendai Japan)
    Sendai international center, Sendai, Japan, August 2, 2018.

    26. 2017
  26. [Oral]"Elucidation of Structure?Function Relationship of Biological Active Sites and New Material Design by Molecular Simulation"
    Yu Takano,Hiroshi Ishikita, Yasushige Yonezawa, Yasuteru Shigeta, Takahisa Yamato, Katsumasa Kamiya, Mitsuo Shoji, Toru Saito, Yusuke Kanematsu
    Swedish-Japanese Workshop on Nano-Structure Science by Novel Light Sources
    Lund, Sweden, October 2-3, 2017.

  27. [Poster]"Molecular dynamics study of mutation effects on the neutralizing ability in CDR-H3 of an anti-HIV antibody PG16"
    Ryo Kiribayashi,Hiroko X. Kondo, Daisuke Kuroda, Toru Saito, Jiro Kohda, Akimitsu Kugimiya, Yasuhisa Nakano, Yu Takano
    Swedish-Japanese Workshop on Nano-Structure Science by Novel Light Sources
    Lund, Sweden, October 2-3, 2017.

  28. [Poster]"Reparameterization of PM6 Parameters for Manganese and Applications to Binuclear Manganese Complexes"
    Toru Saito, Yu Takano
    WATOC 2017
    Munich, Germany, August 29, 2017.

  29. "Lysine and histidine sensing with enzymatic reactions and its application to biosensor for amino acids"
    Akimitsu Kugimiya, Miyu Hidaka, Toru Saito, Jiro Kohda, Yasuhisa Nakano, Yu Takano
    1st European Conference on Chemistry of Two-Dimensional Materials
    Strasbourg, France, August 22-26, 2017.

  30. [Oral]"Spectrophotometric Detection of Histidine Using Enzyme Reaction and Examination of Reaction Conditions"
    Akimitsu Kugimiya, Kouhei Iwato, Toru Saito, Jiro Kohda, Yasuhisa Nakano, Yu Takano
    19th International Conference on Chemical, Biological and Environmental Engineering
    London, UK, August 21-22, 2017.

  31. [Invited]"Towards in silico design of biomimetic complexes"
    Toru Saito
    Mini-symposium on interplay between experimental coordination chemistry
    Osaka, July 8, 2017.

  32. [Poster]"Molecular dynamics study of the structural stability of CDR-H3 of anti-HIV neutralizing antibody PG16"
    Ryo Kiribayashi,Hiroko X. Kondo, Daisuke Kuroda, Toru Saito, Jiro Kohda, Akimitsu Kugimiya, Yasuhisa Nakano, Yu Takano
    The 57th Sanibel Symposium
    Florida, USA, February 20-22, 2017.

  33. [Oral]"Reparameterization of PM6 Applied to Through-bond and Through-space Magnetic Interactions"
    Toru Saito, Yu Takano
    The 57th Sanibel Symposium
    Florida, USA, February 20, 2017.

    34. 2016
  34. [Poster]"Assessment and modification of semi-empirical molecular orbital theory for describing organic radical systems."
    Toru Saito*, Yasutaka Kitagawa, Takahiro Numata, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura
    The 15th International Conference on Molecule-Based Magnets
    Sendai, September 6, 2016.

  35. [Poster]"UNO(ULO) DMRG calculations of effective exchange integrals for exchange-coupled systems."
    Takashi Kawakami, Shinsuke Sano, Toru Saito, Sandeep Sharma, Mitsuo Shoji, Satoru Yamada, Yu Takano, Shusuke Yamanaka, Mitsutaka Okumura, Takahito Nakajima, Kizashi Yamaguchi*
    The 15th International Conference on Molecule-Based Magnets
    Sendai, September 6, 2016.

  36. [Poster]"Ab initio computations of effective exchange integrals for metallocene-TCNE,TCNQ complex : Extention to DMRG-CASCI methods."
    Takashi Kawakami*, Shinsuke Sano, Kenichi Koizumi, Sandeep Sharma, Toru Saito, Mitsuo Shoji, Satoru Yamada, Yu Takano, Shusuke Yamanaka, Mitsutaka Okumura, Takahito Nakajima, Kizashi Yamaguchi
    The 15th International Conference on Molecule-Based Magnets
    Sendai, September 6, 2016.

  37. [Poster]"Quantum mechanics calculation on synthetic model of copper-containing dioxygenase"
    Takahiro Numata*, Toru Saito, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura
    The 15th International Conference on Molecule-Based Magnets
    Sendai, September 6, 2016.

  38. [Poster]"Density functional study of relation between protonation mode, magnetism and reactivity of dinuclear manganese complexes"
    Koichi Miyagawa*, Nayuta Suzuki, Shusuke Yamanaka, Toru Saito, Takahiro Numata, Takashi Kawakami, Kizashi Yamaguchi, Mihoko Yamada, Takumi Konno, Mitsutaka Okumura
    The 15th International Conference on Molecule-Based Magnets
    Sendai, September 6, 2016.

  39. [Poster]"Recycling wastewater from biodiesel fuel production process to liquid fertilizer for hydroponic."
    Jiro Kohda, Yasuhisa Nakano, Akimitsu Kugimiya, Yu Takano, Takuo Yano
    The 3rd International Scientific Conference on Material Cycles and Waste Management (3RINCs)
    Hanoi, Vietnam, March 10, 2016.

    40. 2015
  40. [Oral]"Theoretical analysis of the electronic asymmetry of the special pair cation radical in the photosynthetic reaction center."
    Ryuhei Harada, Yu Takano, Yasuteru Shigeta
    Pacifichem 2015
    Hawaii, USA, December 19, 2015.

  41. [Invited]"Theoretical analysis of the electronic asymmetry of the special pair cation radical in the photosynthetic reaction center."
    Yu Takano
    6th JCS International Symposium on Theoretical Chemistry
    Smolenice, Slovakia, October 14, 2015.

  42. [Poster]"Spectrophotometric detection of amino acids with enzymatic reactions."
    Akimitsu Kugimiya
    13th European Conference of Molecular Electronics
    Strasbourg, France, September 1-5, 2015.

  43. [Poster]"New color rendering index based on color discriminability and its application to evaluate comfortability of illuminants."
    Yasuhisa Nakano, Toshiki Nagasaki, Ryu Toyota, Jiro Kohda, Takuo Yano
    AIC2015 TOKYO
    Tokyo, May 20, 2015.

  44. [Poster]"Computational study of the relationship between heme distortion and redox potential."
    Yu Takano, Yasuhiro Imada, Haruki Nakamura
    588. WE-Heraeus-Seminar on Element Specific Structure Determination in Materials on Nanometer and Sub-Nanometer
    Bad Honnef, Germany, April 24, 2015.