• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

Molecular mechanism of micelle binding and fusion process to lipid membranes

Research Project

Project/Area Number 26410012
Research Category

Grant-in-Aid for Scientific Research (C)

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

Principal Investigator

Yoshii Noriyuki  名古屋大学, 工学研究科, 特任准教授 (70371599)

Project Period (FY) 2014-04-01 – 2017-03-31
Project Status Completed (Fiscal Year 2016)
Budget Amount *help
¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2016: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2015: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2014: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Keywords分子動力学計算 / ミセル / 脂質膜 / 化学物理 / 分子シミュレーション / 自由エネルギー計算 / 自由エネルギー
Outline of Final Research Achievements

In this study, free energy analysis based on molecular dynamics simulation was carried out for the binding/fusion process of two spherical micelles and the binding/fusion process of the spherical micelle to the lipid membrane surface. As a target system, SDS micelle, which is a representative spherical micelle, and a planar membrane patch of a lipid bilayer membrane composed of POPC as a model of a real cell membrane were used. Molecular level mechanism of fusion process due to thermal fluctuation was elucidated, and time constants required for micelle binding and fusion were evaluated.

Report

(4 results)
  • 2016 Annual Research Report   Final Research Report ( PDF )
  • 2015 Research-status Report
  • 2014 Research-status Report
  • Research Products

    (27 results)

All 2017 2016 2015 2014

All Journal Article (7 results) (of which Peer Reviewed: 7 results,  Acknowledgement Compliant: 5 results,  Open Access: 1 results) Presentation (19 results) (of which Int'l Joint Research: 2 results,  Invited: 1 results) Book (1 results)

  • [Journal Article] Evaluation of atomic pressure in the multiple time-step integration algorithm2017

    • Author(s)
      Y Andoh, A. Yamada, N. Yoshii, S Okazaki
    • Journal Title

      Journal of Computational Chemistry

      Volume: 38 Issue: 10 Pages: 704-713

    • DOI

      10.1002/jcc.24731

    • NAID

      120006305599

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] A molecular dynamics study of local pressures and interfacial tensions of SDS micelles and dodecane droplets in water micelles and dodecane droplets in water2016

    • Author(s)
      M. Kitabata, K. Fujimoto, N. Yoshii, S. Okazaki
    • Journal Title

      Journal of Chemical Physics

      Volume: 144 Issue: 22 Pages: 2247011-9

    • DOI

      10.1063/1.4953405

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Molecular Dynamics Study of the Formation Mechanisms of Ionic SDS and Nonionic C12E8 Micelles and N-Dodecane Droplets2016

    • Author(s)
      Shinji Kawada, Mika Komori, Kazushi Fujimoto, Noriyuki Yoshii, Susumu Okazaki
    • Journal Title

      Chemical Physics Letters

      Volume: 646 Pages: 36-40

    • DOI

      10.1016/j.cplett.2015.12.062

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] A molecular dynamics study of the breathing and deforming modes of the spherical ionic SDS and nonionic C12E8 micelles2016

    • Author(s)
      Lin Wang, Kazushi Fujimoto, Noriyuki Yoshii,and Susumu Okazaki
    • Journal Title

      Journal of Chemical Physics

      Volume: 144 Issue: 3 Pages: 034903-034903

    • DOI

      10.1063/1.4940031

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Molecular dynamics study of the structure of anionic SDS, cationic DTAC,zwitterionic DDAO, and nonionic C12E8 spherical micelles in solution2016

    • Author(s)
      Noriyuki Yoshii, Kazushi Fujimoto, Susumu Okazaki
    • Journal Title

      Journal of Molecular Liquids

      Volume: 217 Pages: 99-102

    • DOI

      10.1016/j.molliq.2015.12.062

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] All-atom molecular dynamics calculation study of entire poliovirus empty capsids in solution2014

    • Author(s)
      Y. Andoh, N. Yoshii, A. Yamada, K. Fujimoto, H. Kojima, K. Mizutani, A. Nakagawa, A. Nomoto, and S. Okazaki
    • Journal Title

      Journal of Chemical Physics

      Volume: 141 Issue: 16 Pages: 165101-165101

    • DOI

      10.1063/1.4897557

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] MODYLAS: A Highly Parallelized General-Purpose Molecular Dynamics Simulation Program2014

    • Author(s)
      (1)N. Yoshii, Y. Andoh, K. Fujimoto, H. Kojima, A. Yamada, S. Okazaki
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: 115 Issue: 5 Pages: 342-342

    • DOI

      10.1002/qua.24841

    • Related Report
      2014 Research-status Report
    • Peer Reviewed
  • [Presentation] サブ課題B 研究事例「高速多重極展開法の拡張」2016

    • Author(s)
      吉井範行
    • Organizer
      文部科学省 ポスト「京」重点課題5エネルギーの高効率な創出,変換・貯蔵,利用の新規基盤技術の開発」第3回公開シンポジウム
    • Place of Presentation
      東京
    • Year and Date
      2016-12-15
    • Related Report
      2016 Annual Research Report
  • [Presentation] マルチタイムステップ数値積分法(RESPA)に基づく分子動力学計算での圧力値算出における問題2016

    • Author(s)
      安藤嘉倫、吉井範行、山田篤志、岡崎進
    • Organizer
      第30回分子シミュレーション討論会
    • Place of Presentation
      大阪
    • Year and Date
      2016-11-30
    • Related Report
      2016 Annual Research Report
  • [Presentation] ミセル、ヘキサゴナル、膜構造における界面活性剤分子の拡散および集団運動2016

    • Author(s)
      吉井範行、岡崎進
    • Organizer
      第30回分子シミュレーション討論会
    • Place of Presentation
      大阪
    • Year and Date
      2016-11-30
    • Related Report
      2016 Annual Research Report
  • [Presentation] ポリオウィルス-レセプター間相互作用の分子論的研究2016

    • Author(s)
      藤本和士、水谷圭介、小嶋秀和、山田篤志、安藤嘉倫、吉井範行、篠田渉、中川敦史、岡崎進
    • Organizer
      第30回分子シミュレーション討論会
    • Place of Presentation
      大阪
    • Year and Date
      2016-11-30
    • Related Report
      2016 Annual Research Report
  • [Presentation] 分子動力学計算を用いた、ポリオウィルスのCD155レセプター結合の研究2016

    • Author(s)
      藤本和士、小嶋秀和、水谷圭佑、遠藤裕太、山田篤志、安藤嘉倫、吉井範行、篠田渉、中川敦史、岡崎進
    • Organizer
      第39回溶液化学シンポジウム
    • Place of Presentation
      筑波
    • Year and Date
      2016-11-09
    • Related Report
      2016 Annual Research Report
  • [Presentation] All-atomistic molecular dynamics study of the interaction between poliovirus capsid and its2016

    • Author(s)
      K. Fujimoto, K. Mizutani, Y. Endoh, H. Kojima, A. Yamada, Y. Andoh, N. Yoshii, W. Shinoda, A. Nakagawa, S. Okazaki
    • Organizer
      ICMS2016
    • Place of Presentation
      上海
    • Year and Date
      2016-10-23
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] An attempt to estimate correct atomic pressure in the multiple time-step integration algorithm2016

    • Author(s)
      Y. Andoh, N. Yoshii, A. Yamada, and S. Okazaki
    • Organizer
      ICMS2016
    • Place of Presentation
      上海
    • Year and Date
      2016-10-23
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 力学、解析力学、数値解法、拘束動力学2016

    • Author(s)
      吉井範行
    • Organizer
      第11回分子シミュレーションスクール
    • Place of Presentation
      岡崎コンファレンスセンター
    • Year and Date
      2016-10-18
    • Related Report
      2016 Annual Research Report
  • [Presentation] 異方性のある系に対する高速多重極展開法2016

    • Author(s)
      吉井範行、安藤嘉倫、岡崎進
    • Organizer
      第10回分子科学討論会
    • Place of Presentation
      神戸
    • Year and Date
      2016-09-13
    • Related Report
      2016 Annual Research Report
  • [Presentation] 分子動力学計算における高速多重極展開法の拡張2016

    • Author(s)
      吉井範行、安藤嘉倫、岡崎進
    • Organizer
      第19回理論化学討論会
    • Place of Presentation
      東京
    • Year and Date
      2016-05-23
    • Related Report
      2016 Annual Research Report 2015 Research-status Report
  • [Presentation] 汎用MDソフトウェアMODYLASの異方的なMPIプロセス分割および基本セル分割への拡張2015

    • Author(s)
      安藤嘉倫, 吉井範行, 岡崎進
    • Organizer
      第29回分子シミュレーション討論会
    • Place of Presentation
      新潟
    • Year and Date
      2015-11-30
    • Related Report
      2015 Research-status Report
  • [Presentation] 高速多重極展開法における圧力テンソル2015

    • Author(s)
      吉井範行, 安藤嘉倫, 岡崎 進
    • Organizer
      第29回分子シミュレーション討論会
    • Place of Presentation
      新潟
    • Year and Date
      2015-11-30
    • Related Report
      2015 Research-status Report
  • [Presentation] ポリオウィルス-CD155レセプター結合初期過程の分子動力学法による研究2015

    • Author(s)
      遠藤裕太, 水谷圭佑, 小嶋秀和, 藤本和士, 山田篤志, 安藤嘉倫, 吉井範行, 篠田渉, 中川敦史, 岡崎進
    • Organizer
      第29回分子シミュレーション討論会
    • Place of Presentation
      新潟
    • Year and Date
      2015-11-30
    • Related Report
      2015 Research-status Report
  • [Presentation] 全原子分子動力学計算によるポリオウイルスカプシドの溶液内安定性についての研究2015

    • Author(s)
      安藤嘉倫、吉井範行、山田篤志、藤本和士、小嶋秀和、水谷圭佑、中川敦史、野本明男、篠田渉、岡崎進
    • Organizer
      日本膜学会第37年会
    • Place of Presentation
      東京
    • Year and Date
      2015-05-14
    • Related Report
      2015 Research-status Report
  • [Presentation] ポリオウィルス-CD155レセプター間の相互作用の分子動力学法による研究2014

    • Author(s)
      (79)遠藤裕太,水谷圭佑,小嶋秀和,藤本和士,山田篤志,安藤嘉倫,吉井範行,篠田渉,中川敦史,野本明男,岡崎進
    • Organizer
      第28回分子シミュレーション討論会
    • Place of Presentation
      仙台
    • Year and Date
      2014-11-12 – 2014-11-14
    • Related Report
      2014 Research-status Report
  • [Presentation] 電解質中にポリオウイルスカプシドが作る電場の全原子シミュレーションによる解析2014

    • Author(s)
      (78)小嶋秀和,遠藤裕太,藤本和士,安藤嘉倫,吉井範行,山田篤志,中川敦史,野本明男,篠田渉,岡崎進
    • Organizer
      第28回分子シミュレーション討論会
    • Place of Presentation
      仙台
    • Year and Date
      2014-11-12 – 2014-11-14
    • Related Report
      2014 Research-status Report
  • [Presentation] 球状ミセルの構造とダイナミクスについての球面調和関数解析2014

    • Author(s)
      高林宏彰,藤本和士,吉井範行,岡崎 進
    • Organizer
      第28回分子シミュレーション討論会
    • Place of Presentation
      仙台
    • Year and Date
      2014-11-12 – 2014-11-14
    • Related Report
      2014 Research-status Report
  • [Presentation] SDSミセルにおけるメタンの結合数の分布に関する分子動力学シミュレーションによる研究2014

    • Author(s)
      吉井範行,二村祐樹,王琳,瀬高悠太,藤本和士,岡崎進
    • Organizer
      第28回分子シミュレーション討論会
    • Place of Presentation
      仙台
    • Year and Date
      2014-11-12 – 2014-11-14
    • Related Report
      2014 Research-status Report
  • [Presentation] SDS の会合体間相互作用および会合機構に関する分子動力学計算による研究2014

    • Author(s)
      河田真治、藤本和士、吉井範行、岡崎進
    • Organizer
      第17回理論化学討論会
    • Place of Presentation
      名古屋
    • Year and Date
      2014-05-22 – 2014-05-24
    • Related Report
      2014 Research-status Report
  • [Book] 計算科学のためのHPC技術12017

    • Author(s)
      下司雅章 編,片桐孝洋,中田真秀,渡辺宙志,山本有作,吉井範行,Jaewoon Jung,杉田有治,
    • Total Pages
      300
    • Publisher
      大阪大学出版会
    • Related Report
      2016 Annual Research Report

URL: 

Published: 2014-04-04   Modified: 2018-03-22  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi