Research Outline

  • Our laboratory furthers the research along the following themes, by using our developed molecular orbital and charge equilibration methods.
    • Elucidation of the DNA transcription mechanism based on the quantum mechanical calculations
    • Analysis of the charge transfer mechanism in DNA by the first-principle molecular simulations
    • Design of medicine inhibiting cancer metastasis based on the quantum mechanical calculations

Professor : Noriyuki Kurita

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AffiliationToyohashi University of Technology
Department of knowledge-based information engineering
TitleAssociate Professor
Fields of ResearchQuantum biology
Computational science
Biological information science
DegreeTsukuba University
Academic SocietiesPhysical society
Biophysical society
E-mail
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Scholarly achievement

Published papers in international journals (lastest 10 pepars)

  1. "Specific interactions between androgen receptor and its ligand: ab initio molecular orbital calculations in water",
    I. Kobayashi, R. Takeda, R. suzuki, K. Shimamura, H. Ishimura, R. Kadoya, N. Kurita, K. Kawai, M. Takimoto-Kamimura,
    Journal of Molecular Graphics and Modelling, 2017, 75, 383-389.
  2. "Molecular dynamics and ab initio FMO calculations on the effect of water molecules on the interactions between androgen receptor and its ligand and cofactor",
    K. Shimamura, H. Ishimura, I. Kobayashi, R. Kadoya, N. Kurita, K. Kawai, M. Takimoto-Kamimura,
    Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
  3. "Effect of cofactor-binding on the specific interactions between androgen receptor and its ligand: ab initio molecular simulations",
    I. Kobayashi, K. Shimamura, H. Ishimura, R. Kadoya, N. Kurita, K. Kawai, M. Takimoto-Kamimura,
    Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
  4. "Ab initio molecular simulations on the binding properties between mycobacterial FtsZ and its inhibitor",
    M. Fujimori, R. Kadoya, S. Ota, K. Pavel, Y. Blume, N. Kurita,
    Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
  5. "Ab initio fragment molecular orbital calculations on the specific interactions between amyloid-硫 peptides in an in vivo amyloid-硫 fibril",
    H. Ishimura, R. Kadoya, K. Shimamura, S. Ota, M. Fujimori, A. Okamoto, S. Shulga, N. Kurita,
    Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
  6. "Specific interactions between M. tuberculosis CYP130 and its inhibitors: molecular simulations using ab initio fragment molecular orbital method",
    R. Kadoya, M. Fujimori, R. Takeda, T. Mizushima, P. Kamsri, P. Meewong, P. Pungpo, N. Kurita,
    Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
  7. "Ab initio molecular simulations on specific interactions between amyloid-硫 peptide and new curcumin derivatives",
    S. Ota, H. Ishimura, M. Fujimori, S. Shulga, N. Kurita N.
    Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
  8. "Ab initio molecular simulations based on FMO method for proposing potent inhibitors to reverse transcriptase of HIV",
    R. Takeda, R. Kadoya, I. Kobayashi, P. Kamsri, P. Meewong, P. Pungpo, N. Kurita,
    Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
  9. "Molecular simulations on specific interactions between 硫-Sectretase and its inhibitors for the treatment of Alzheimers disease",
    M. T. H. Khan, T. Murakawa, T. Okada, N. Kurita,
    Current Topics in Medicinal Chemistry, 2015, in press ???.
  10. "Influence of solvating water molecules on the attacking mechanisms of OH-radical to DNA base pairs: DFT calculations in explicit waters",
    K. Shimamura, N. Okutsu, E. Shimizu, S. Shulga, Y.B. Blume, V.I. Danilov, N. Kurita,
    Structural Chemistry, 2016, 27, 1793-1806, DOI 10.1007/s11224-016-0800-3.

Presentations and Proceedings at international conferences (lastest 5 presentations)

  1. "Molecular dynamics and ab initio FMO calculations on the effect of water molecules on the interactions between androgen receptor and its ligand and cofactor",
    K. Shimamura, H. Ishimura, I. Kobayashi, R. Kadoya, N. Kurita, K. Kawai, M. Takimoto-Kamimura,
    Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
  2. "Effect of cofactor-binding on the specific interactions between androgen receptor and its ligand: ab initio molecular simulations",
    I. Kobayashi, K. Shimamura, H. Ishimura, R. Kadoya, N. Kurita, K. Kawai, M. Takimoto-Kamimura,
    Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
  3. "Ab initio molecular simulations on the binding properties between mycobacterial FtsZ and its inhibitor",
    M. Fujimori, R. Kadoya, S. Ota, K. Pavel, Y. Blume, N. Kurita,
    Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
  4. "Ab initio fragment molecular orbital calculations on the specific interactions between amyloid-硫 peptides in an in vivo amyloid-硫 fibril",
    H. Ishimura, R. Kadoya, K. Shimamura, S. Ota, M. Fujimori, A. Okamoto, S. Shulga, N. Kurita,
    Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.
  5. "Specific interactions between M. tuberculosis CYP130 and its inhibitors: molecular simulations using ab initio fragment molecular orbital method",
    R. Kadoya, M. Fujimori, R. Takeda, T. Mizushima, P. Kamsri, P. Meewong, P. Pungpo, N. Kurita,
    Proceedings of The 2016 International Conference On Advanced Informatics, 2016, Penang, Malaysia, accepted.

Students

GradeNameE-mail
M2Ryushi Kadoyakadoya.png
Hiromi Ishimuraishimura.png
Kanako Shimamura
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M1Shintaro Ota
ota.png
Ittetu Kobayashi
kobayashi.png
Ryosuke Takeda
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Mitsuki Fujimori
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B4Ryou Anananan.png
Ayami Araara.png
Rie Suzukir_suzuki.png
Haruki Sogawasogawa.png
Syogo Tomiokatomioka.png
P10404692.jpg
@ Interlaboratory baseball competition 2016.

Contact us

  • Please send a e-mail to the following web masters for a question about our web site.
    Tsubasa Okada
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    Tomoyo Kasumi
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    Kohta Araki
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