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Chemiluminescence reaction dynamics on immunoassays and innovative optimization for luminescence efficiency

Research Project

Project/Area Number 18K05044
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Review Section Basic Section 32010:Fundamental physical chemistry-related
Research InstitutionSophia University

Principal Investigator

Nanbu Shinkoh  上智大学, 理工学部, 教授 (00249955)

Project Period (FY) 2018-04-01 – 2021-03-31
Project Status Completed (Fiscal Year 2020)
Budget Amount *help
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2020: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2019: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2018: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Keywords凝縮相の分子動力学 / 量子/古典ハイブリットモデル / エワルド総和法 / PME-QM/MM / 非断熱遷移 / 古典軌道ホップ法 / 細胞性粘菌 / 光合成 / 項間交差 / 非経験的分子動力学シミュレーション / 化学発光 / 量子古典混合モデル / 粒子メッシュエワルド総和 / PME-ONIOM / QM/MM / 化学発光過程 / スピン軌道相互作用 / 分子動力学 / アクリジニウムエステル / シミュレーション / スピン-軌道相互作用 / 免疫測定 / 非断熱分子ダイナミクス / CIEEL機構
Outline of Final Research Achievements

In this research-project, the chemiluminescence reaction process in the condensed phase was taken up to newly construct the theory construction and computational algorithm which can treat all five elementary processes at the same time; those are solvent effect, electron transfer, internal conversion, intersystem crossing, and photoemission. In the theory construction, the algorithm for quantitatively handling the intersystem crossing was particularly examined; finally, we have succeeded in elucidating a new process that has been already found by experimental measurement in the photodissociation process of relatively small molecules, however it has not been reproduced in theory yet. On the other hand, based on the application to biological systems, we succeeded in conducting evaluations using three different types of models, docking, classical MD simulation, and ab initio MD simulation at PME-ONIOM hybrid-model.

Academic Significance and Societal Importance of the Research Achievements

ウェットケミストリーは,明らかに化学の中心である。ある分子を新たに開発する上で,利用する溶媒の種類によって大きく反応収率が変わる議論は当然である。しかし,理論・計算化学の現状では,その議論はまだまだ未成熟であり,化学の世界に寄与しているとは言い難い。そこでQM/MMモデルにおいてPME法に基づき,溶媒効果を明示的に取り入れた方法(PME-QM/MM法)を開発し,生化学分野に応用する挑戦を行った。さらに,古典軌道ホップ法における項間交差の理論的な取り扱いが全く確立されていなく,本研究により新たに構築された。得られた成果は近年開発が進む蛍光過程の解明などに応用されると予想される。

Report

(4 results)
  • 2020 Annual Research Report   Final Research Report ( PDF )
  • 2019 Research-status Report
  • 2018 Research-status Report
  • Research Products

    (27 results)

All 2020 2019 2018 Other

All Journal Article (7 results) (of which Int'l Joint Research: 5 results,  Peer Reviewed: 7 results,  Open Access: 1 results) Presentation (17 results) (of which Int'l Joint Research: 12 results,  Invited: 4 results) Remarks (3 results)

  • [Journal Article] Chemiluminescence of methoxycarbonylphenyl 10-methyl-10λ4 -2,7-disubstituted acridine-9-carboxylate derivatives2020

    • Author(s)
      M. Nakazono, S. Nanbu, T. Akita, K. Hamase
    • Journal Title

      Journal of Photochemistry and Photobiology A: Chemistry

      Volume: 403 Pages: 112851-112861

    • DOI

      10.1016/j.jphotochem.2020.112851

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical analysis of the kinetic isotope effect on carboxylation in RubisCO2020

    • Author(s)
      Jiang Tianlong、Moriwaki Kenta、Kobayashi Osamu、Ishimura Kazuya、Danielache Sebastian O.、Nanbu Shinkoh
    • Journal Title

      Journal of Computational Chemistry

      Volume: 41 Issue: 11 Pages: 1116-1123

    • DOI

      10.1002/jcc.26156

    • Related Report
      2019 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Theoretical Molecular Dynamics Simulation of the DIF-1 Receptor Activation2019

    • Author(s)
      Jiang Tianlong、Saito Tamao、Nanbu Shinkoh
    • Journal Title

      Bulletin of the Chemical Society of Japan

      Volume: 92 Issue: 9 Pages: 1436-1443

    • DOI

      10.1246/bcsj.20190071

    • NAID

      130007706743

    • Related Report
      2019 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Synthesis, chemiluminescence, and application of 2,4-disubstituted phenyl 10-methyl-10λ4-acridine-9-carboxylates2019

    • Author(s)
      Nakazono Manabu、Nanbu Shinkoh、Akita Takeyuki、Hamase Kenji
    • Journal Title

      Dyes and Pigments

      Volume: 170 Pages: 107628-107628

    • DOI

      10.1016/j.dyepig.2019.107628

    • Related Report
      2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] Total Absorption Cross Section for UV Excitation of Sulfur Monoxide2019

    • Author(s)
      Sarka Karolis、Nanbu Shinkoh
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 123 Issue: 17 Pages: 3697-3702

    • DOI

      10.1021/acs.jpca.9b01921

    • Related Report
      2019 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Theoretical study of electronic properties and isotope effects in the UV absorption spectrum of disulfur2019

    • Author(s)
      K. Sarka, S. Danielache, A. Kondorskiy, S. Nanbu
    • Journal Title

      Chemical Physics

      Volume: 516 Pages: 108-155

    • DOI

      10.1016/j.chemphys.2018.08.045

    • Related Report
      2019 Research-status Report 2018 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Enhancement effect on the chemiluminescence of acridinium esters under neutral conditions2018

    • Author(s)
      Manabu Nakazono and Shinkoh Nanbu
    • Journal Title

      Luminescence

      Volume: 33 Issue: 2 Pages: 345-348

    • DOI

      10.1002/bio.3419

    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Presentation] Nonadiabatic ab initio Molecular Dynamics of Photoisomerization Reaction in Solution2019

    • Author(s)
      Shinkoh NANBU
    • Organizer
      International Conference on Theoretical and High-Performance Computational Chemistry
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Analysis of Carboxylation in RubisCO2019

    • Author(s)
      Tianlong JIANG, Kenta MORIWAKI, Osamu KOBAYASHI, Kazuya ISHIMURA, Sebastian O. DANIELACHE, Shinkoh NANBU
    • Organizer
      International Conference on Theoretical and High Performance Computational Chemistry
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] Molecular dynamics for inner structure of anion mixed plastic crystal2019

    • Author(s)
      Koki ISHIHARA, Syuichi ISHIMOTO, Satoshi KUBOTA, Masahiro FUJITA, Shinkoh NANBU
    • Organizer
      International Conference on Theoretical and High Performance Computational Chemistry
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] Nonadiabatic ab initio Molecular Dynamics on Ultra-violet Photodissociation of Methylamine2019

    • Author(s)
      Yurika Takaku, Shinkoh Nanbu
    • Organizer
      International Conference on Theoretical and High Performance Computational Chemistry
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] Calculation of quantum exact UV absorption cross-sections for interstellar and atmospheric chemistry2019

    • Author(s)
      Karolis Sarka, S. Nanbu
    • Organizer
      XV International workshop on quantum reactive scattering (QRS2019 Workshop)
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Nonadiabatic ab initio molecular dynamics simulations in solution2019

    • Author(s)
      Shinkoh Nanbu
    • Organizer
      XV International workshop on quantum reactive scattering (QRS2019 Workshop)
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] Nonadiabatic ab initio molecular dynamics on ultraviolet photodissociation of methylamine2019

    • Author(s)
      Yurika Takaku, Shinkoh Nanbu
    • Organizer
      XV International workshop on quantum reactive scattering (QRS2019 Workshop)
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] Non-adiabatic ab initio Molecular Dynamics on Ultra-violet Photodissociation of Methylamine2019

    • Author(s)
      Yurika TAKAKU, Shinkoh NANBU
    • Organizer
      35th Symposium on Chemical Kinetics and Dynamics
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] Nonadiabatic ab initio Molecular Dynamics of Photoisomerization Reaction between 1,3-Cyclohexadiene and 1,3,5-cis-Hexatriene2019

    • Author(s)
      Kenta MORIWAKI, Ayumi OHTA, Osamu KOBAYASHI, Shinkoh NANBU
    • Organizer
      35th Symposium on Chemical Kinetics and Dynamics
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] Inner structures and Molecular dynamics simulation of plastic crystal2019

    • Author(s)
      Yusuke IKUTA, Koki ISHIHARA, Syuichi ISHIMOTO, Satoshi KUBOTA, Masahiro FUJITA, Shinkoh NANBU
    • Organizer
      35th Symposium on Chemical Kinetics and Dynamics
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] メチルアミンの真空紫外光解離過程における非断熱非経験的分子ダイナミクス2019

    • Author(s)
      高久 ゆりか,南部 伸孝
    • Organizer
      第13回分子科学討論会2019名古屋
    • Related Report
      2019 Research-status Report
  • [Presentation] 分子動力学シミュレーションによるDIF-1レセプター活性化過程の解析2019

    • Author(s)
      姜 天龍,齊藤 玉緒,南部 伸孝
    • Organizer
      第13回分子科学討論会2019名古屋
    • Related Report
      2019 Research-status Report
  • [Presentation] 有機イオン性プラスチッククリスタルの物性に関する分子動力学シミュレーション2019

    • Author(s)
      生田 雄亮,石原 剛輝,石本 修一,久保田 智志,藤田 正博,南部 伸孝
    • Organizer
      第13回分子科学討論会2019名古屋
    • Related Report
      2019 Research-status Report
  • [Presentation] アニオン混合系プラスチッククリスタルの内部構造動力学2019

    • Author(s)
      石原 剛輝,石本 修一,久保田 智志,藤田 正博,南部 伸孝
    • Organizer
      第13回分子科学討論会2019名古屋
    • Related Report
      2019 Research-status Report
  • [Presentation] 分子動力学シミュレーションによるDIF-1レセプター活性化過程の解析2019

    • Author(s)
      姜 天龍,齊藤 玉緒,南部 伸孝
    • Organizer
      第9回CSJ化学フェスタ2019
    • Related Report
      2019 Research-status Report
    • Invited
  • [Presentation] Calculation of absorption cross-sections and isotopic effects in photochemistry of S2 and S32018

    • Author(s)
      Karolis SARKA and Shinkoh NANBU
    • Organizer
      22nd European Conference on the Dynamics of Molecular Systems
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Time-independent approach for fine-structure calculations in electronic spectra2018

    • Author(s)
      Karolis SARKA and Shinkoh NANBU
    • Organizer
      Workshop on Interstellar Matter 2018
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research / Invited
  • [Remarks] 日本化学会学会誌BCSJ誌において,論文賞を受賞

    • URL

      http://pweb.sophia.ac.jp/nanbu_lab/index.html

    • Related Report
      2019 Research-status Report
  • [Remarks] 理工学部 物質生命理工学科の南部伸孝教授が日本化学会 BCSJ Award 論文賞を受賞

    • URL

      https://www.sophia.ac.jp/jpn/news/PR/1018_award.html

    • Related Report
      2019 Research-status Report
  • [Remarks] BCSJ Award Article

    • URL

      https://twitter.com/CSJjournals_jp/status/1184272747976974336

    • Related Report
      2019 Research-status Report

URL: 

Published: 2018-04-23   Modified: 2022-01-27  

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