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Deeping of molecular-level understanding of biological damage mechanisms by low-energy electrons

Research Project

Project/Area Number 24550008
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Physical chemistry
Research InstitutionSaitama University

Principal Investigator

TAKAYANAGI Toshiyuki  埼玉大学, 理工学研究科, 教授 (90354894)

Project Period (FY) 2012-04-01 – 2015-03-31
Project Status Completed (Fiscal Year 2014)
Budget Amount *help
¥5,590,000 (Direct Cost: ¥4,300,000、Indirect Cost: ¥1,290,000)
Fiscal Year 2014: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2013: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2012: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
Keywords放射線損傷 / 電子衝突 / 解離性電子付着 / 分子アニオン / 水和電子 / 反応動力学 / 量子化学計算 / ポテンシャルエネルギー曲面 / 量子動力学 / 電子状態理論 / 共鳴アニオン / 溶媒和電子
Outline of Final Research Achievements

Although it has been pointed out that secondary electrons with low energy, that are produced from high-energy radiation, can cause significant biological damage, its dynamical mechanisms have not yet been fully understood. We have performed systematic theoretical research on dynamics of radiation damage of biomolecules by low-energy electrons from a theoretical viewpoint. We have explored the binding mechanism of excess electrons in various biological systems including base pair using quantum chemical calculations. In addition, we carried out quantum dynamics simulations that can describe all atomic motions quantum mechanically. The results provide real-time understanding of radiation damage mechanisms by low-energy electrons.

Report

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

    (33 results)

All 2015 2014 2013 2012 Other

All Journal Article (18 results) (of which Peer Reviewed: 18 results,  Acknowledgement Compliant: 2 results) Presentation (13 results) (of which Invited: 5 results) Remarks (2 results)

  • [Journal Article] Quantum reactive scattering study of the S(3P) + NH(X3Σ) → NS(X2Π) + H(2S) / SH(X2Π) + N(4S) reaction on the lowest three (1A', 1A", and 3A") potential energy surfaces: contribution of HNS/HSN isomerization and spin-forbidden process2015

    • Author(s)
      Kazuma Sato, Toshiyuki Takayanagi,
    • Journal Title

      Chemical Physics

      Volume: 450-451 Pages: 74-82

    • DOI

      10.1016/j.chemphys.2015.02.011

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Semiclassical dynamics of electron attachment to guanine-cytosinebase pair2015

    • Author(s)
      Tomohiro Honda, Yusuke Minoshima, Yuki Yokoi,Toshiyuki Takayanagi, Motoyuki Shiga
    • Journal Title

      Chemical Physics Letters

      Volume: 625 Pages: 174-178

    • DOI

      10.1016/j.cplett.2015.03.006

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Direct dynamics study of the N(4S) + CH3(2A00 2) reaction2015

    • Author(s)
      Sachie Chiba, Tomohiro Honda, Manami Kondo, Toshiyuki Takayanagi
    • Journal Title

      Computational and Theoretical Chemistry

      Volume: 1061 Pages: 46-51

    • DOI

      10.1016/j.comptc.2015.03.015

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Fundamental Change in the Nature of Chemical Bonding by Isotopic Substitution2014

    • Author(s)
      Donad G. Fleming, Joern Manz, Kazuma Sato, Toshiyuki Takayanagi
    • Journal Title

      Angewandte Chemistry International Edition

      Volume: 53 Issue: 50 Pages: 13706-13709

    • DOI

      10.1002/anie.201408211

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Mode Selective Dynamics and Kinetics of the H2 + F2 → H + HF + F Reaction2014

    • Author(s)
      Akira Matsugi, Toshiyuki Takayanagi
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 16 Issue: 41 Pages: 22517-22526

    • DOI

      10.1039/c4cp03362k

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Application of long-range corrected density-functional theory to excess electron attachment to biomolecules2014

    • Author(s)
      Yuki Yokoi, Kento Kano, Yusuke Minoshima, Toshiyuki Takayanagi
    • Journal Title

      Computational and Theoretical Chemistry

      Volume: 1046 Pages: 99-106

    • DOI

      10.1016/j.comptc.2014.08.006

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Quantum localization/delocalization of muonium in the glycine-K+ complex2014

    • Author(s)
      Takehiro Yoshikawa, Tomohiro Honda, Toshiyuki Takayanagi
    • Journal Title

      Chemical Physics

      Volume: 440 Pages: 135-141

    • DOI

      10.1016/j.chemphys.2014.06.013

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Construction of global ab initio potential energy surfaces for the HNS system and quantum dynamics calculations for the S(3P) + NH(X3R)? NS(X2P) + H(2S) and N(4S) + SH(X2P) -> NS(X2P) + H(2S) reactions2014

    • Author(s)
      Kazuma Sato, Toshiyuki Takayanagi
    • Journal Title

      Chemical Physics

      Volume: 439 Pages: 63-70

    • DOI

      10.1016/j.chemphys.2014.05.009

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical study of N(4S, 2D) + CH3(2A2") reaction mechanisms revisited: the importance of spin-forbidden and roaming dynamics processes2014

    • Author(s)
      S.Chiba, F.Yoshida, T. Takayanagi
    • Journal Title

      Chemical Physics Letters

      Volume: 595-596 Pages: 103-108

    • DOI

      10.1016/j.cplett.2014.01.033

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] Nonadiabatic Relaxation Dynamics of Water Anion2014

    • Author(s)
      Takehiro Yoshikawa, Toshiyuki Takayanagi
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: 114 Issue: 10 Pages: 636-641

    • DOI

      10.1002/qua.24642

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] Preferential Behavior on Donating Atoms of an Ambidentate Ligand 2-Methylisothiazol-3(2H)-one in Its Metal Complexes2013

    • Author(s)
      M. Kato, K. Unoura, T. Takayanagi, Y. Ikeda, T, Fujihara, and A.Nagasawa
    • Journal Title

      Inorganic Chemistry

      Volume: 52 Issue: 23 Pages: 13375-13383

    • DOI

      10.1021/ic401673z

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study of Excess Electron Attachment Dynamics to the Guanine-Cytosine Base Pair: Electronic Structure Calculations and Ring-Polymer Molecular Dynamics Simulations2013

    • Author(s)
      Y. Sugioka, T. Yoshikawa, T. Takayanagi
    • Journal Title

      Journal of Physical Chemistry A

      Volume: 117 Issue: 45 Pages: 11403-11410

    • DOI

      10.1021/jp4067058

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] Ab initio prediction of vibrational states of the HeCuF helium-containing complex2013

    • Author(s)
      T. Tanaka, et. al.
    • Journal Title

      Chem. Phys. Lett.

      Volume: 539-540 Pages: 15-18

    • DOI

      10.1016/j.cplett.2012.05.019

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Application of ring-polymer molecular dynamics to electronically nonadiabatic excess electron dynamics in water clusters: importance of nuclear quantum effects2013

    • Author(s)
      T. Yoshikawa, T. Takayanagi
    • Journal Title

      Chemical Physics Letters

      Volume: 564 Pages: 1-5

    • DOI

      10.1016/j.cplett.2013.02.027

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Real Wave Packet and Flux Analysis Studies of the H + F2 -> HF + F Reaction2012

    • Author(s)
      F. Gogtas, E. Karabulut, T. Takayanagi, T. Tanaka, R. Tutuk
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: 112 Issue: 11 Pages: 2348-2354

    • DOI

      10.1002/qua.23213

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Rare gas bond property of Rg-Be2O2 and Rg-Be2O2-Rg(Rg=He,Ne,Ar,Kr and Xe) as a comparison with Rg-BeO2012

    • Author(s)
      Takanori Kobayashi
    • Journal Title

      Comput. Theor. Chem.

      Volume: 991 Pages: 48-55

    • DOI

      10.1016/j.comptc.2012.03.020

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] A practical approach to temperature effects in dissociative electron attachment cross sections using local complex potential theory2012

    • Author(s)
      Y. Sugioka, T. Takayanagi
    • Journal Title

      Chemical Physics

      Volume: 405 Pages: 189-196

    • DOI

      10.1016/j.chemphys.2012.08.002

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Quantum-Thermal Crossover of Hydrogen and Tritium Diffusion in α-Iron2012

    • Author(s)
      T. Yoshikawa, T. Takayanagi, H. Kimizuka, M. Shiga
    • Journal Title

      Journal of Physical Chemistry C

      Volume: 116 Issue: 43 Pages: 23113-23119

    • DOI

      10.1021/jp307660e

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Presentation] (HNS)系ポテンシャルエネルギー曲面の作成とNS生成機構の反応動力学2014

    • Author(s)
      佐藤和宇眞、高柳敏幸
    • Organizer
      第8回分子化学討論会
    • Place of Presentation
      広島大学(広島県・東広島市)
    • Year and Date
      2014-09-21 – 2014-09-24
    • Related Report
      2014 Annual Research Report
  • [Presentation] N(4S, 2D) + CH3(2A2") 反応におけるスピン禁制過程とローミング過程の理論的研究2014

    • Author(s)
      千葉幸枝、吉田風花、近藤麻奈美、高柳敏幸
    • Organizer
      第8回分子化学討論会
    • Place of Presentation
      広島大学(広島県・東広島市)
    • Year and Date
      2014-09-21 – 2014-09-24
    • Related Report
      2014 Annual Research Report
  • [Presentation] Quantum localization of muonium in the glycine-K+ complex2014

    • Author(s)
      本田知大、吉川武宏、高柳敏幸
    • Organizer
      第30回化学反応討論会
    • Place of Presentation
      イーグレ姫路(兵庫県・姫路市)
    • Year and Date
      2014-06-04 – 2014-06-06
    • Related Report
      2014 Annual Research Report
  • [Presentation] Dynamics study of excess electron attachment to molecules and clusters2014

    • Author(s)
      T. Takayanagi
    • Organizer
      Telluride Winter Workshop on New Challenges for Theory in Chemical Dynamics
    • Place of Presentation
      Telluride (Telluride Science Research Center), Colorado, USA
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] Theoretical study of electron attachment dynamics to DNA and its related molecules: importance of nuclear quantum effects2013

    • Author(s)
      T. Takayanagi
    • Organizer
      The XVII International Workshop on Low-Energy Positron and Positronium Physics (POSMOL 2013)
    • Place of Presentation
      Kanazawa (Kanazawa Bunka Hall), Japan
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] Nuclear quantum effects in chemical reactions: from simple three-atom systems to complex systems2013

    • Author(s)
      T. Takayanagi
    • Organizer
      The 12th International Workshop on Quantum Reactive Scattering (QRS12)
    • Place of Presentation
      Bordeaux (University of Bordeaux 1),France
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] グアニン―シトシン塩基対アニオンにおけるプロトン移動ダイナミクスの理論的研究2013

    • Author(s)
      杉岡雄仁, 高柳敏幸
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都(京都テルサ)
    • Related Report
      2013 Research-status Report
  • [Presentation] Quantum dynamics simulation for non-adiabatic relaxation of hydrated electron2013

    • Author(s)
      吉川武宏, 高柳敏幸
    • Organizer
      第29回化学反応討論会
    • Place of Presentation
      仙台(東北大学)
    • Related Report
      2013 Research-status Report
  • [Presentation] Resonances in chemical reactions: theory and experiment2012

    • Author(s)
      T. Takayanagi
    • Organizer
      Resonances in non-Hermitian systems in quantum mechanics
    • Place of Presentation
      京都 (京都大学)
    • Related Report
      2012 Research-status Report
    • Invited
  • [Presentation] Nuclear quantum effects in complex hydrogen-bonding systems2012

    • Author(s)
      T. Takayanagi
    • Organizer
      Advances in Quantum Chemistry: Interfacing Electronic Structure with Dynamics
    • Place of Presentation
      Minneapolis, USA (Minnesota University)
    • Related Report
      2012 Research-status Report
    • Invited
  • [Presentation] α-Fe中での水素同位体の量子的拡散ダイナミクス2012

    • Author(s)
      吉川武宏, 高柳敏幸, 君塚肇, 志賀基之
    • Organizer
      第26回分子シミュレーション討論会
    • Place of Presentation
      福岡 (九州大学)
    • Related Report
      2012 Research-status Report
  • [Presentation] Theoretical study on the mechanisms of Hydrogen diffusion and isotope effects in Fe by path integral molecular dynamics simulations2012

    • Author(s)
      吉川武宏,益子拓朗,菅原修一, 高柳敏幸, 志賀基之
    • Organizer
      第28回化学反応討論会
    • Place of Presentation
      福岡 (九州大学)
    • Related Report
      2012 Research-status Report
  • [Presentation] 多原子分子の全自由度を考慮した解離性電子付着断面積の計算方法の開発2012

    • Author(s)
      杉岡雄仁, 高柳敏幸
    • Organizer
      •第6回分子科学討論会
    • Place of Presentation
      東京 (東京大学)
    • Related Report
      2012 Research-status Report
  • [Remarks] 活動報告・予告-Annual Reports

    • URL

      http://www.chem.saitama-u.ac.jp/wiki/index.php?%E6%B4%BB%E5%8B%95%E5%A0%B1%E5%91%8A%E3%83%BB%E4%BA%88%E5%91%8A%2FAnnual%20Reports%2F%E9%AB%98%E6%9F%B3%E7%A0%94%E7%A9%B6%E5%AE%A42012

    • Related Report
      2012 Research-status Report
  • [Remarks] 埼玉大学・高柳研究室 Takayanagi Lab.

    • URL

      http://www.chem.saitama-u.ac.jp/takayanagi-lab/index.html

    • Related Report
      2012 Research-status Report

URL: 

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

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