A Computational study on the correlation between out-of-plane mode of heme and redox potential

• Project/Area Number: 26810012
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: University of Tsukuba (2015-2016); The Institute of Physical and Chemical Research (2014)
• Principal Investigator: MATSUI Toru 筑波大学, 数理物質系, 准教授 (70716076)
• Project Period (FY): 2014-04-01 – 2017-03-31
• Project Status: Completed (Fiscal Year 2016)
• Budget Amount: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000); Fiscal Year 2016: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000); Fiscal Year 2015: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000); Fiscal Year 2014: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
• Keywords: 酸化還元電位 / 密度汎関数理論 / ヘム / 溶媒和モデル / 面外振動 / 金属錯体 / 標準水素電極ポテンシャル

Outline of Final Research Achievements

I have computed the redox potential, an ability to transfer the electron, of a heme compound. A heme has a porphyrin ring which can control the redox potential of the heme by the molecular vibration. In this study, I have confirmed the phenomenon with more accurate computational schemes that I had proposed. Moreover, I found that the surroundings (hydrophobic or hydrophilic) could control the redox potential. Such a change can occur in any living things.

Research Products

• [Journal Article] A Theoretical Guideline for Designing Effective Host Materials Based on 4, 4′-bis (9-carbazolyl)-1, 1′-biphenyl Derivatives for Blue Phosphorescent Devices (2017)
  • Author(s): Tomohiro Oshiyama, Noriko Yasukawa, Hiroshi Kita, Toru Matsui, Masato Sumita, Kenji Morihashi
  • Journal Title: Bulletin of the Chemical Society of Japan Volume: 90 Issue: 2 Pages: 195-204
  • DOI: 10.1246/bcsj.20160345
  • NAID: 130005332358
  • Peer Reviewed
• [Journal Article] Theoretical study on relationship between spin structure and electron conductivity of one-dimensional tri-nickel (II) complex (2017)
  • Author(s): Yasutaka Kitagawa, Mizuki Asaoka, Yoshiki Natori, Koji Miyagi, Rena Teramoto, Toru Matsui, Yasuteru Shigeta, Mitsutaka Okumura, Masayoshi Nakano
  • Journal Title: Polyhedron Volume: 印刷中 Pages: 125-131
  • DOI: 10.1016/j.poly.2017.02.020
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Theoretical Estimation of Effect of Conjugation Length and Side Chain in Charge Recombination Process in Poly (para-phenylenevinylene) (2016)
  • Author(s): Koharu Aikawa, Toru Matsui, Kenji Morihashi
  • Journal Title: Chemistry Letters Volume: 45 Issue: 6 Pages: 628-630
  • DOI: 10.1246/cl.160157
  • NAID: 130005155025
  • Peer Reviewed
• [Journal Article] Solvation Energy of Proton: a Consistent Calculation Schemefor Acid Dissociation Constantsand Standard Hydrogen Electrode Potentials (2016)
  • Author(s): 松井 亨, 喜屋武 茜, 庄司 光男, 重田 育照
  • Journal Title: Journal of Computer Chemistry, Japan Volume: 15 Issue: 5 Pages: 184-191
  • DOI: 10.2477/jccj.2016-0022
  • NAID: 130005239564
  • ISSN: 1347-1767, 1347-3824
  • Peer Reviewed
• [Journal Article] Analyses on Thiophene-Based Donor-Acceptor Semiconducting Polymers toward Designing Optical and Conductive Properties: A Theoretical Perspective (2016)
  • Author(s): Toru Matsui, Yutaka Imamura, Itaru Osaka, Kazuo Takimiya, Takahito Nakajima
  • Journal Title: The Journal of Physical Chemistry C Volume: 120 Issue: 15 Pages: 8305-8314
  • DOI: 10.1021/acs.jpcc.5b05794
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] DFT and TD-DFT studies of electronic structures and one-electron excitation states of a cyanide-bridged molecular square complex (2015)
  • Author(s): Yasutaka Kitagawa, Mizuki Asaoka, Koji Miyagi, Toru Matsui, Masayuki Nihei, Hiroshi Oshio, Mitsutaka Okumura, Masayoshi Nakan
  • Journal Title: Inorganic Chemistry Frontiers Volume: 2 Issue: 8 Pages: 771-779
  • DOI: 10.1039/c5qi00091b
  • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Accurate Standard Hydrogen Electrode Potential and Applications to the Redox Potentials of Vitamin C and NAD/NADH (2015)
  • Author(s): T. Matsui, Y. Kitagawa, M. Okumura, Y. Shigeta
  • Journal Title: J. Phys. Chem. A Volume: 119 Issue: 2 Pages: 369-376
  • DOI: 10.1021/jp508308y
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] A density functional study on pK_a, of small polyprotic molecules (2014)
  • Author(s): Takeshi Baba, Toru Matsui, Katsumasa Kamiya, Masayoshi Nakano, and Yasuteru Shigeta
  • Journal Title: Int. J. Quantum Chem Volume: (印刷中) Issue: 17 Pages: 1128-1134
  • DOI: 10.1002/qua.24631
  • Peer Reviewed
• [Presentation] オカダ酸における分子内水素結合の環境依存性に関する理論的研究 (2017)
  • Author(s): 山本 夏菜子・松井 亨・守橋 健二
  • Organizer: 日本化学会第97春季年会
  • Place of Presentation: 慶応義塾大学日吉キャンパス, 神奈川県横浜市
• [Presentation] QM/MM計算によるクラスA β-ラクタマーゼとベンジルペニシリンのアシル化反応における塩橋内プロトン移動を考慮した新たな反応経路の提案 (2017)
  • Author(s): 駒井 美保・松井 亨・守橋 健二
  • Organizer: 日本化学会第97春季年会
  • Place of Presentation: 慶応義塾大学日吉キャンパス, 神奈川県横浜市
• [Presentation] 制限付き密度汎関数理論を用いた有機太陽電池材料の電荷分離状態の安定性と電子移動速度の研究 (2017)
  • Author(s): 藤田 健宏・松井 亨・守橋 健二
  • Organizer: 日本化学会第97春季年会
  • Place of Presentation: 慶応義塾大学日吉キャンパス, 神奈川県横浜市
• [Presentation] 有機薄膜太陽電池の設計に向けた 軌道エネルギー計算法の提案 (2015)
  • Author(s): 松井 亨
  • Organizer: 次世代太陽電池の動向と展望-実験と理論の連携-
  • Place of Presentation: 首都大学東京秋葉原キャンパス (東京都千代田区)
  • Year and Date: 2015-09-29
  • Invited
• [Presentation] 長距離補正を加えた密度汎関数理論による酸化還元電位の算出 (2015)
  • Author(s): 松井 亨、宋 鍾元、平尾 公彦、中嶋 隆人
  • Organizer: 日本化学会第95春季年会
  • Place of Presentation: 日本大学 (千葉県船橋市)
  • Year and Date: 2015-03-29
• [Presentation] A novel computational scheme to estimate the redox potential of metal complex (2014)
  • Author(s): Toru Matsui
  • Organizer: 64th Japanese Society of Complex Chemistry, Conference Symposium
  • Place of Presentation: 中央大学 (東京都文京区)
  • Year and Date: 2014-09-18
  • Invited