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Quantum chemical investigation of various photochemical processes in nucleic acid base multimer

Research Project

Project/Area Number 25888003
Research Category

Grant-in-Aid for Research Activity Start-up

Allocation TypeSingle-year Grants
Research Field Physical chemistry
Research InstitutionHirosaki University

Principal Investigator

YAMAZAKI Shohei  弘前大学, 理工学研究科, 助教 (90570177)

Project Period (FY) 2013-08-30 – 2015-03-31
Project Status Completed (Fiscal Year 2014)
Budget Amount *help
¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
Fiscal Year 2014: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2013: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Keywords核酸塩基 / 光化学 / 水素結合 / 計算化学 / 理論化学 / 無輻射失活 / 異性体 / 置換体 / 光化学過程 / 励起状態 / 溶媒効果 / 置換基効果 / クラスター / 量子化学 / 分子軌道法
Outline of Final Research Achievements

Electronic-structure calculations with the molecular orbital method as well as molecular dynamics simulations have been performed to elucidate the mechanisms of ultrafast nonradiative decay in nucleic acid bases and their multimers, which might be responsible for the photostability of DNA, at the molecular level. As a result, it has been found that photophysical behavior of uric acid and thymine is largely affected by a small number of hydrogen bonds. This finding suggests that hydrogen bond may play an essential role also in the photochemical processes of nucleobase multimers, which include interbase hydrogen bonds.

Report

(3 results)
  • 2014 Annual Research Report   Final Research Report ( PDF )
  • 2013 Annual Research Report
  • Research Products

    (14 results)

All 2015 2014 2013 Other

All Journal Article (5 results) (of which Peer Reviewed: 5 results,  Open Access: 1 results) Presentation (7 results) (of which Invited: 4 results) Remarks (2 results)

  • [Journal Article] Excited-State Relaxation of Hydrated Thymine and Thymidine Measured by Liquid-Jet Photoelectron Spectroscopy: Experiment and Simulation2015

    • Author(s)
      Franziska Buchner, Akira Nakayama, Shohei Yamazaki, Hans-Hermann Ritze, Andrea Luebcke
    • Journal Title

      Journal of the American Chemical Society

      Volume: 137 Issue: 8 Pages: 2931-2938

    • DOI

      10.1021/ja511108u

    • NAID

      120005603806

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Quantum Chemical Investigations on the Nonradiative Deactivation Pathways of Cytosine Derivatives2014

    • Author(s)
      Akira Nakayama, Shohei Yamazaki, Tetsuya Taketsugu
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 118 Issue: 40 Pages: 9429-9437

    • DOI

      10.1021/jp506740r

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ab Initio Studies on the Photophysics of Uric Acid and Its Monohydrates : Role of the Water Molecule2014

    • Author(s)
      S. Yamazaki, S. Urashima, H. Saigusa, T. Taketsugu
    • Journal Title

      J. Phys. Chem. A

      Volume: 118 Issue: 6 Pages: 1132-1141

    • DOI

      10.1021/jp411880z

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Solvent Effects on the Ultrafast Nonradiative Deactivation Mechanisms of Thymine in Aqueous Solution: Excited-State QM/MM Molecular Dynamics Simulations2013

    • Author(s)
      Akira Nakayama, Gaku Arai, Shohei Yamazaki, Tetsuya Taketsugu
    • Journal Title

      The Journal of Chemical Physics

      Volume: 139 Issue: 21 Pages: 214304-214304

    • DOI

      10.1063/1.4833563

    • NAID

      120005385310

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Photophysics of Cytosine Tautomers : New Insights into the Nonradiative Decay Mechanisms from MS-CASPT2 Potential Energy Calculations and Excited-state Molecular Dynamics Simulations2013

    • Author(s)
      A. Nakayama, Y. Harabuchi, S. Yamazaki, T. Taketsugu
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 15 Issue: 29 Pages: 12322-12339

    • DOI

      10.1039/c3cp51617b

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Presentation] Photophysics of nucleic acid bases and their hydrogen-bonded complexes2015

    • Author(s)
      Shohei Yamazaki
    • Organizer
      International Workshop "Theoretical Chemistry on Functional Biomolecular Systems"
    • Place of Presentation
      北海道大学(札幌市)
    • Year and Date
      2015-02-10
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Role of the water molecule in the photophysics of monohydrated clusters: Ab initio study2014

    • Author(s)
      Shohei Yamazaki
    • Organizer
      Vietnam Malaysia International Chemical Congress (VMICC)
    • Place of Presentation
      ハノイデウーホテル(ベトナム)
    • Year and Date
      2014-11-07 – 2014-11-09
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Computational study on the photophysics of microsolvated clusters of nucleobases2014

    • Author(s)
      Shohei Yamazaki
    • Organizer
      Japan-France Symposium on biomolecular structure and function - Technical fusion between spectroscopy and theory
    • Place of Presentation
      CEAサクレー研究所(フランス)
    • Year and Date
      2014-10-31
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 尿酸一水和物の光物理過程における水分子の役割2013

    • Author(s)
      山崎 祥平、浦島 周平、三枝 洋之、武次 徹也
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都テルサ(京都市)
    • Related Report
      2013 Annual Research Report
  • [Presentation] ピリミジン塩基の溶液内無輻射失活過程に関する第一原理分子動力学シミュレーション2013

    • Author(s)
      中山 哲、岡井 昌幸、山崎 祥平、武次 徹也
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都テルサ(京都市)
    • Related Report
      2013 Annual Research Report
  • [Presentation] 溶液中におけるウラシル誘導体の光物理的過程に関する理論的研究2013

    • Author(s)
      岡井 昌幸、中山 哲、山崎 祥平、武次 徹也
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都テルサ(京都市)
    • Related Report
      2013 Annual Research Report
  • [Presentation] 水素結合クラスターの様々な光化学過程

    • Author(s)
      山崎 祥平
    • Organizer
      研究会「化学反応のポテンシャル曲面とダイナミックス」
    • Place of Presentation
      九州大学(福岡市)
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Remarks]

    • URL

      http://researchmap.jp/read0146914/

    • Related Report
      2014 Annual Research Report
  • [Remarks] 山崎 祥平 - 研究者 - researchmap

    • URL

      http://researchmap.jp/read0146914/

    • Related Report
      2013 Annual Research Report

URL: 

Published: 2013-09-12   Modified: 2019-07-29  

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