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. "Proposal of potent inhibitors for vitamin-D receptor based on ab initio fragment molecular orbital calculations",
    R. Takeda, I. Kobayashi, R. Suzuki, K. Kawai, A. Kittaka, M. Takimoto-Kamimura, N. Kurita,
    Journal of Molecular Graphics and Modelling, 2018, in press.
  2. "Specific interactions between mycobacterial FtsZ protein and curcumin derivatives: molecular docking and ab initio molecular simulations",
    M. Fujimori, H. Sogawa, S. Ota, P. Karpov, S. Shulga, Y. Blume, N. Kurita,
    Chemical Physics Letters, 2018, 692, 166-173.
  3. "Proposal for novel curcumin derivatives as potent inhibitors against Alzheimers disease: ab initio molecular simulations on the specific interactions between amyloid-beta peptide and curcumin",
    S. Ota, M. Fujimori, H. Ishimura, S. Shulga, N. Kurita,
    Chemical Physics Letters, 2017, 685, 482-489.
  4. "A novel peptide blocking cancer cell invasion by structure-based drug design",
    Y. Yamada, S. Kanayama, F. Ito, N. Kurta, H. Kobayashi,
    Biomedical Reports, 2017, 7, 221-225.
  5. "Specific interactions between zinc metalloproteinase and its inhibitors: ab initio fragment molecular orbital calculations",
    A. Ara, R. Kadoya, H. Ishimura, K. Shimamura, I. Sylte, N. Kurita,
    Journal of Molecular Graphics and Modeling, 2017, 75, 277-286.
  6. "Specific interactions between androgen receptor and its ligand: ab initio molecular orbital calculations in water",
    I. Kobayashi, R. Takeda, K. Shimamura, H. Ishimura, R. Kadoya, K. Kawai, M. Takimoto-Kamimura, N. Kurita,
    Journal of Molecular Graphics and Modeling, 2017, 75, 383-389.
  7. "Specific interactions between vitamin-D receptor and its ligands: ab initio molecular orbital calculations in water",
    R. Takeda, I. Kobayashi, K. Shimamura, H. Ishimura, R. Kadoya, K. Kawai, A. Kittaka, M. Takimoto-Kamimura, N. Kurita,
    Journal of Steroid Biochemistry and Molecular Biology, 2017, 171, 75-79.
  8. "Specific interactions between amyloid-硫 peptides in an amyloid-硫 hexamer with three-fold symmetry: ab initio fragment molecular orbital calculations in water",
    H. Ishimura, S. Tomioka, R. Kadoya, K. Shimamura, A. Okamoto, S. Shulga, N. Kurita,
    Chemical Physics Letters, 2017, 672, 13-20.
  9. "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.
  10. "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.

Presentations and Proceedings at international conferences (lastest 5 presentations)

  1. "Ab initio molecular simulations on the specific interactions between mycobacterial FtsZ and curcumin",
    M. Fujimori, H. Sogawa, S. Ota, S. Shulga, Y. Blume and N. Kurita,
    CBI Annual Meeting 2017, 2017, October 3-5, Tokyo, Japan.
  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.

Students

GradeNameE-mail
M2Ryushi Kadoyakadoya.png
Hiromi Ishimuraishimura.png
Kanako Shimamura
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M1Shintaro Ota
ota.png
Ittetu Kobayashi
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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
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@ 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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