Development of the first-principles simulation method for biomolecular damage by low-energy electrons

• Project/Area Number: 21550005
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Saitama University
• Principal Investigator: TAKAYANAGI Toshiyuki 埼玉大学, 大学院・理工学研究科, 教授 (90354894)
• Project Period (FY): 2009 – 2011
• Project Status: Completed (Fiscal Year 2011)
• Budget Amount: ¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000); Fiscal Year 2011: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000); Fiscal Year 2010: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000); Fiscal Year 2009: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
• Keywords: 電子衝突 / 放射線損傷 / 分子アニオン / アニオンクラスター / 解離性電子付着 / 溶媒和電子 / 反応動力学 / 分子クラスター / 電子脱離 / 水素結合

Research Abstract

We have performed systematic theoretical research in order to understand the molecular-level mechanism of radiation damage of biomolecules by low-energy electrons from a theoretical viewpoint. We have explored the binding mechanism of excess electrons in molecular clusters containing water and polar molecules. We found that nuclear quantum effects are playing an essential role in such cluster systems. In addition, we have developed a computer code to obtain cross sections for electron attachment to polyatomic molecules.

Research Products

• [Journal Article] Quantum tautomerization in porphycene and its isotopomers : Path-integral molecular dynamics simulations (2012)
  • Author(s): T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga, M. Tachikawa
  • Journal Title: Chem. Phys Volume: 394 Pages: 46-51
  • Peer Reviewed
• [Journal Article] Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H_2O)_4 cluster with path-integral molecular dynamics simulations (2011)
  • Author(s): S. Sugawara, T. Yoshikawa, T. Takayanagi, M. Tachikawa
  • Journal Title: Chem. Phys. Lett Volume: 501 Pages: 238-244
  • Peer Reviewed
• [Journal Article] Quantum proton transfer in hydrated sulfuric acid clusters : A perspective from semi empirical path integral simulations (2011)
  • Author(s): S. Sugawara, T. Yoshikawa, T. Takayanagi, M. Shiga, M. Tachikawa
  • Journal Title: J. Phys. Chem. A Volume: 115 Pages: 11486-11494
  • Peer Reviewed
• [Journal Article] Electronic structure computational study of H and Mu addition to C=S double bonds (2011)
  • Author(s): T.Kobayashi, K.Seki, T.Tanaka, T.Takayanagi
  • Journal Title: Computational and Theoretical Chemistry Volume: 963 Issue: 2-3 Pages: 256-262
  • DOI: 10.1016/j.comptc.2010.11.022
  • Peer Reviewed
• [Journal Article] Electronic structure calculation study of metal complexes with a phytosiderophore mugineic acid (2011)
  • Author(s): M.Kato, S.Izuka, T.Fujihara, A.Nagasawa, S.Kawai, T.Tanaka, T.Takayanagi
  • Journal Title: Inorganic Chimica Acta. Volume: 370 Issue: 1 Pages: 304-311
  • DOI: 10.1016/j.ica.2011.01.091
  • Peer Reviewed
• [Journal Article] Roaming dynamics in the MgH+H→Mg+H_2 reaction : Quantum dynamics calculations (2011)
  • Author(s): T.Takayanagi, T.Tanaka
  • Journal Title: Chemical Physics Letters Volume: 504 Issue: 4-6 Pages: 130-135
  • DOI: 10.1016/j.cplett.2011.02.002
  • Peer Reviewed
• [Journal Article] Quantum dynamics study of the X+F_2 and F+XF (X=Mu, H, and D) reactions (2011)
  • Author(s): T.Tanaka, T.Takayanagi
  • Journal Title: Chemical Physics Volume: 390 Issue: 1 Pages: 60-67
  • DOI: 10.1016/j.chemphys.2011.10.007
  • Peer Reviewed
• [Journal Article] Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H_2O)_4 cluster with path-integral molecular dynamics simulations (2011)
  • Author(s): S.Sugawara, T.Yoshikawa, T.Takayanagi, M.Tachikawa
  • Journal Title: Chemical Physics Letters Volume: 501 Pages: 238-244
  • Peer Reviewed
• [Journal Article] Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations (2010)
  • Author(s): T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga, M. Tachikawa
  • Journal Title: Chem. Phys. Lett Volume: 496 Pages: 14-19
  • Peer Reviewed
• [Journal Article] Theoretical study on the excess electron binding mechanism in the [CH_3NO_2・(H_2O)_n]. (n=1-6) anion clusters (2010)
  • Author(s): H. Motegi, T. Takayanagi, T. Tsuneda, K. Yagi, R. Nakanishi, T. Nagata
  • Journal Title: J. Phys. Chem. A Volume: 114 Pages: 8939-8947
  • Peer Reviewed
• [Journal Article] Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations (2010)
  • Author(s): T.Yoshikawa, S.Sugawara, T.Takayanagi, M.Shiga, M.Tachikawa
  • Journal Title: Chemical Physics Letters Volume: 496 Pages: 14-19
  • Peer Reviewed
• [Journal Article] Theoretical study on the excess electron binding mechanism in the [CH_3NO_2・(H_2O)_n]^-(n=1-6) anion clusters (2010)
  • Author(s): H.Motegi, T.Takayanagi, T.Tsuneda, K.Yagi, R.Nakanishi, T.Nagata
  • Journal Title: The Journal of Physical Chemistry A Volume: 114 Pages: 8939-8947
  • Peer Reviewed
• [Journal Article] High-level ab initio electronic structure calculations of R_gBe_2O_2 and R_gBe_2O_2R_g (R_g=He, Ne, Ar, Kr and Xe) complexes (2010)
  • Author(s): T.Kobayashi, K.Seki, T.Takayanagi
  • Journal Title: Chemical Physics Letters Volume: 498 Pages: 235-239
  • Peer Reviewed
• [Journal Article] Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(H_2O)_4 on a semi empirical potential energy surface (2009)
  • Author(s): T. Takayanagi, K. Takahashi, A. Kakizaki, M. Shiga, M. Tachikawa
  • Journal Title: Chem. Phys Volume: 358 Pages: 196-202
  • Peer Reviewed
• [Journal Article] Theoretical study on the mechanism of low-energy dissociative electron attachment for uracil (2009)
  • Author(s): T. Takayanagi, T. Asakura, H. Motegi
  • Journal Title: J. Phys. Chem. A Volume: 113 Pages: 4795-4801
  • Peer Reviewed
• [Journal Article] Theoretical study on the transformation mechanism between dipole-bound and valence-bound anion states of small uracil-water clusters and their photoelectron spectra (2009)
  • Author(s): H. Motegi, T. Takayanagi
  • Journal Title: J. Mol. Struct.(THEOCHEM) Volume: 907 Pages: 85-92
  • Peer Reviewed
• [Journal Article] Path-integral molecular dynamics simulations of glycine.(H_2O)_n (n=1.7) clusters on semiempirical PM6 potential energy surfaces (2009)
  • Author(s): T. Yoshikawa, H. Motegi, A. Kakizaki, T. Takayanagi, M. Shiga, M. Tachikawa
  • Journal Title: Chem. Phys Volume: 365 Pages: 60-68
  • Peer Reviewed
• [Journal Article] Path-integral molecular dynamics simulations for water anion clusters (H_2O)_5. and (D_2O)_5 (2009)
  • Author(s): T. Takayanagi, T. Yoshikawa, H. Motegi, M. Shiga
  • Journal Title: Chem. Phys. Lett Volume: 482 Pages: 195-200
• [Journal Article] Path-integral molecular dynamics simulations of small hydrated sulfuric acid culsters H_2SO_4(H_2O)_n (n=1-6) on semiempirical PM6 potential surfaces (2009)
  • Author(s): A.Kakizaki, H.Motegi, T.Yoshikawa, T.Takayanagi, M.Shiga, M.Tachikawa
  • Journal Title: Journal of Molecular Structure THEOCHEM 901 Pages: 1-8
  • Peer Reviewed
• [Journal Article] Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(H_2O)_4 on a semiempirical potential energy surface (2009)
  • Author(s): T.Takayanagi, K.Takahashi, A.Kakizaki, M.Shiga, M.Tachikawa
  • Journal Title: Chemical Physics 358 Pages: 196-202
  • Peer Reviewed
• [Journal Article] Path-integral molecular dynamics simulations of glycine-(H_2O)_n (n=1-7)clusters on semiempirical PM6 potential energy surfaces (2009)
  • Author(s): T.Yoshikawa, H.Motegi, A.Kakizaki, T.Takayanagi, M.Shiga, M.Tachikawa
  • Journal Title: Chemical Physics 365 Pages: 60-68
  • Peer Reviewed
• [Presentation] 低エネルギー電子付着による分子解離とアニオン生成:領域1シンポジウム(主題:放射線が生体に与える影響-原子分子から生物まで-) (2012)
  • Author(s): 高柳敏幸
  • Organizer: 日本物理学会第67年次大会
  • Place of Presentation: 兵庫(関西学院大学)
  • Year and Date: 2012-03-24
• [Presentation] Quantum dynamics study on muonium chemical reactions (2012)
  • Author(s): T. Takayanagi, T. Tanaka, T. Kobayashi
  • Organizer: XVIIIth Symposium on Atomic, Cluster and Surface Physics 2012
  • Place of Presentation: Alpe d'Huez, France
• [Presentation] Quantum simulations for double proton transfer processes (2012)
  • Author(s): T. Yoshikawa, T. Takayanagi
  • Organizer: XVIIIth Symposium on Atomic, Cluster and Surface Physics 2012
  • Place of Presentation: Alpe d'Huez, France
• [Presentation] 低エネルギー電子付着による分子解離とアニオン生成 (2012)
  • Author(s): 高柳敏幸
  • Organizer: 日本物理学会第67年次大会
  • Place of Presentation: 関西学院大学(西宮)
• [Presentation] 電子衝突と分子アニオン (2011)
  • Author(s): 高柳敏幸
  • Organizer: 原子衝突研究協会第36回年会
  • Place of Presentation: 新潟(新潟大学)
  • Year and Date: 2011-06-18
• [Presentation] 星間におけるアミノ酸前駆体の合成経路の理論的研究 (2011)
  • Author(s): 上野啓二, 高柳敏幸
  • Organizer: 第5回分子科学討論会
  • Place of Presentation: 札幌コンベンションセンター(札幌)
• [Presentation] 水和された極性分子クラスター中の余剰電子の束縛機構 (2011)
  • Author(s): 杉本美生, 茂木春樹, 高柳敏幸, 永田敬, 中西隆造
  • Organizer: 第5回分子科学討論会
  • Place of Presentation: 札幌コンベンションセンター(札幌)
• [Presentation] Mu+F_2, FMu+F反応の理論研究 (2011)
  • Author(s): 田中友和, 高柳敏幸
  • Organizer: 第5回分子科学討論会
  • Place of Presentation: 札幌コンベンションセンター(札幌)
• [Presentation] 経路積分計算によるプロトン移動反応の量子描像 (2011)
  • Author(s): 高柳敏幸
  • Organizer: 化学反応経路探索のニューフロンティア2011
  • Place of Presentation: 北海道大学(札幌)
• [Presentation] Quantum tautomerization in porphycene and its istopomers : Path. integral molecular dynamics simulations (2011)
  • Author(s): 吉川武宏, 菅原修一, 高柳敏幸, 志賀基之, 立川仁典
  • Organizer: 7th Congress of the International Society for Theoretical Chemical Physics
  • Place of Presentation: 早稲田大学(東京)
• [Presentation] Quantum proton transfer in hydrated sulfuric acid clusters (2011)
  • Author(s): 菅原修一, 吉川武宏, 高柳敏幸, 志賀基之, 立川仁典
  • Organizer: 7th Congress of the International Society for Theoretical Chemical Physics
  • Place of Presentation: 早稲田大学(東京)
• [Presentation] Quantum dynamics study of the MuFF reaction system (2011)
  • Author(s): 田中友和, 高柳敏幸
  • Organizer: 7th Congress of the International Society for Theoretical Chemical Physics
  • Place of Presentation: 早稲田大学(東京)
• [Presentation] 電子衝突と分子アニオン (2011)
  • Author(s): 高柳敏幸
  • Organizer: 原子衝突研究協会第36回年会
  • Place of Presentation: 新潟大学(新潟)
• [Presentation] Theoretical study on the mechanism of double proton transfer and isotope effect in porphycene by path. integral molecular dynamics simulations (2011)
  • Author(s): 吉川武宏, 菅原修一, 高柳敏幸, 志賀基之, 立川仁典
  • Organizer: 第27回化学反応討論会
  • Place of Presentation: 東京工業大学(東京)
• [Presentation] Quantum dynamics calculations of FH+F and FMu+F reactions (2011)
  • Author(s): 田中友和, 高柳敏幸
  • Organizer: 第27回化学反応討論会
  • Place of Presentation: 東京工業大学(東京)
• [Presentation] Quantum proton transfer in hydrated sulfuric acid clusters from path. integral molecular dynamics simulations (2011)
  • Author(s): 菅原修一, 吉川武宏, 高柳敏幸, 志賀基之, 立川仁典
  • Organizer: 第27回化学反応討論会
  • Place of Presentation: 東京工業大学(東京)
• [Presentation] Current status and perspective of chemical reaction dynamics (2010)
  • Author(s): 高柳敏幸
  • Organizer: 第26回化学反応討論会
  • Place of Presentation: 広島
  • Year and Date: 2010-06-04
• [Presentation] Nuclear quantum effects in heliun complex and uracil anion (2010)
  • Author(s): T.Takayanagi
  • Organizer: The 69th Okazaki Conference on"New Frontiers in Quantum Chemical Dynamics
  • Place of Presentation: 岡崎
  • Year and Date: 2010-02-23
• [Presentation] ポルフィセンの二重プロトン移動に関する理論的研究 (2010)
  • Author(s): 吉川武宏, 菅原修一, 高柳敏幸, 志賀基之, 立川仁典
  • Organizer: 第4回分子科学討論会
  • Place of Presentation: 大阪大学(吹田)
• [Presentation] Current status and perspective of chemical reaction dynamics (2010)
  • Author(s): 高柳敏幸
  • Organizer: 第26回化学反応討論会
  • Place of Presentation: 広島大学(東広島)
• [Presentation] Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(H_2O)_4 (2010)
  • Author(s): 菅原修一, 吉川武宏, 高柳敏幸, 志賀基之, 立川仁典
  • Organizer: 第26回化学反応討論会
  • Place of Presentation: 広島大学(東広島)
• [Presentation] Theoretical study of the H+F_2 and Mu+F_2 reactions (2010)
  • Author(s): 田中友和, 高柳敏幸
  • Organizer: 第26回化学反応討論会
  • Place of Presentation: 広島大学(東広島)
• [Presentation] Path.-integral molecular dynamics simulations of porphycene on semiempirical PM6 potential energy surfaces (2010)
  • Author(s): 吉川武宏, 菅原修一, 高柳敏幸, 志賀基之, 立川仁典
  • Organizer: 第26回化学反応討論会
  • Place of Presentation: 広島大学(東広島)
• [Presentation] Quantum dynamics studies of molecules and clusters (2010)
  • Author(s): T. Takayanagi
  • Organizer: XVIIth Symposium on Atomic, Cluster and Surface Physics 2010
  • Place of Presentation: Obergurgl(Innsbruck), Austria
• [Presentation] Nuclear quantum effects in helium complex and uracil anion (2010)
  • Author(s): T. Takayanagi
  • Organizer: The 69th Okazaki Conference on New Frontier in Quantum Chemical Dynamics
  • Place of Presentation: IMS(Okazaki), Japan
• [Presentation] Theoretical study of uracil anion (2009)
  • Author(s): 茂木春樹, 朝倉智子, 高柳敏幸
  • Organizer: 第25回化学反応討論会
  • Place of Presentation: 大宮ソニックシティー(さいたま)
• [Presentation] Theoretical study of stable helium complex HeBeO (2009)
  • Author(s): 茂木春樹, 柿崎陽, 高柳敏幸, 武次ゆり子, 武次徹也, 志賀基之
  • Organizer: 第25回化学反応討論会
  • Place of Presentation: 大宮ソニックシティー(さいたま)
• [Remarks]
  • URL: http://www.chem.saitama-u.ac.jp/takayanagi-lab/index.html