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The research on the state of a molecule in a srrounding environment

Research Project

Project/Area Number 24540443
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Biophysics/Chemical physics
Research InstitutionTokyo University of Pharmacy and Life Science

Principal Investigator

YOKOJIMA Satoshi  東京薬科大学, 薬学部, 准教授 (00532863)

Project Period (FY) 2012-04-01 – 2015-03-31
Project Status Completed (Fiscal Year 2014)
Budget Amount *help
¥3,380,000 (Direct Cost: ¥2,600,000、Indirect Cost: ¥780,000)
Fiscal Year 2014: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2013: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2012: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Keywordsアミロイドβ / 分子動力学 / フラグメント分子軌道法 / 円二色性分光 / 単一分子分光 / 化学シフト / 励起状態 / 分子動力学法 / 光合成 / ランジュバン動力学法
Outline of Final Research Achievements

The method to calculate physical quantities of a molecule in a surrounding field was developed. For amyloid beta, a program to generate a wide range of initial structures were developed and each of those initial structures produced different semi-stable structures. For a singel molecule spectroscopy for circular dichroism, a theory was developt to calculate g-value and its distribution. We showed that a wide range of distribution of g-values in experiments is due to the artifact. In addition, in order to calculate the physical quantities at the reaction center with considering the accurate electrostatic potential from its surrounding environment, we developed the fragment molecular orbital method with the combination of FMO1(merged) method and multipole expansion, and the fragment molecular orbital method with the UHF method and UDFT method.

Report

(4 results)
  • 2014 Annual Research Report   Final Research Report ( PDF )
  • 2013 Research-status Report
  • 2012 Research-status Report
  • Research Products

    (13 results)

All 2015 2014 2013

All Journal Article (5 results) (of which Peer Reviewed: 5 results,  Acknowledgement Compliant: 2 results) Presentation (8 results)

  • [Journal Article] Anisotropic elliptical dichroism and influence of imperfection of circular polarization upon anisotropic circular dichroism2015

    • Author(s)
      Masamitsu Wakabayashi, Satoshi Yokojima, Tuyoshi Fukaminato, Hiroyuki Ohtani, and Shinichiro Nakamura
    • Journal Title

      THE JOURNAL OF CHEMICAL PHYSICS

      Volume: 142 Issue: 15 Pages: 154102-154102

    • DOI

      10.1063/1.4917174

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Anisotropic Dissymmetry Factor, g: Theoretical Investigation on Single Molecule Chiroptical Spectroscopy2014

    • Author(s)
      Masamitsu Wakabayashi, Satoshi Yokojima, Tuyoshi Fukaminato, Ken-ichi Shiino, Masahiro Irie, and Shinichiro Nakamura
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 118 Issue: 27 Pages: 5046-5057

    • DOI

      10.1021/jp409559t

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Octahedral point-charge model and its application to fragmentmolecular orbital calculations of chemical shifts2014

    • Author(s)
      Qi Gao, Satoshi Yokojima, Dmitri G. Fedorov, Kazuo Kitaura, Minoru Sakurai, Shinichiro Nakamura
    • Journal Title

      Chem. Phy. Lett.

      Volume: 593 Pages: 165-173

    • DOI

      10.1016/j.cplett.2014.01.001

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] Unrestricted density functional theory based on the fragment molecular orbital method2014

    • Author(s)
      Hiroya Nakata, Dmitri G. Fedorov, Satoshi Yokojima, Kazuo Kitaura, Minoru Sakurai, and Shinichiro Nakamura
    • Journal Title

      J. Chem. Phys.

      Volume: 140 Issue: 14 Pages: 1441011-11

    • DOI

      10.1063/1.4870261

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] Efficient vibrational analysis for unrestricted HartreeFock based on the fragment molecular orbital method2014

    • Author(s)
      Hiroya Nakata, Dmitri G. Fedorov, Satoshi Yokojima, Kazuo Kitaura, Shinichiro Naka-mura
    • Journal Title

      Chem. Phys. Lett.

      Volume: 603 Pages: 67-74

    • DOI

      10.1016/j.cplett.2014.04.028

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Presentation] アミロイドβの構造探索2015

    • Author(s)
      横島智
    • Organizer
      日本化学会第95春季年会
    • Place of Presentation
      日本大学理工学部船橋キャンパス/薬学部
    • Year and Date
      2015-03-26
    • Related Report
      2014 Annual Research Report
  • [Presentation] アミロイドβの構造探索IV2015

    • Author(s)
      横島智
    • Organizer
      日本物理学会第70回年次大会
    • Place of Presentation
      早稲田大学早稲田キャンパス
    • Year and Date
      2015-03-21
    • Related Report
      2014 Annual Research Report
  • [Presentation] アミロイドβの構造探索II2014

    • Author(s)
      横島智
    • Organizer
      第52回日本生物物理学会年会
    • Place of Presentation
      札幌コンベンションセンター
    • Year and Date
      2014-09-25
    • Related Report
      2014 Annual Research Report
  • [Presentation] アミロイドβの構造探索2014

    • Author(s)
      横島智
    • Organizer
      第8回分子科学討論会
    • Place of Presentation
      広島大学東広島キャンパス
    • Year and Date
      2014-09-21
    • Related Report
      2014 Annual Research Report
  • [Presentation] アミロイドβの構造探索III2014

    • Author(s)
      横島 智
    • Organizer
      日本物理学会第69回年次大会
    • Place of Presentation
      東海大学 湘南キャンパス
    • Related Report
      2013 Research-status Report
  • [Presentation] アミロイドβの構造探索II2013

    • Author(s)
      横島 智
    • Organizer
      日本物理学会2013年秋季大会
    • Place of Presentation
      徳島大学常三島キャンパス
    • Related Report
      2013 Research-status Report
  • [Presentation] アミロイドβの構造探索2013

    • Author(s)
      横島 智
    • Organizer
      第51回日本生物物理学会年会
    • Place of Presentation
      国立京都国際会館
    • Related Report
      2013 Research-status Report
  • [Presentation] アミロイドβの構造探索2013

    • Author(s)
      横島智
    • Organizer
      日本物理学会第68回年次大会
    • Place of Presentation
      広島大学 東広島キャンパス
    • Related Report
      2012 Research-status Report

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Published: 2013-05-31   Modified: 2019-07-29  

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