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2020 Fiscal Year Annual Research Report

Atomistic mechanism of the oligomerization of p53 protein in DNA scanning

Research Project

Project/Area Number 19K23721
Research InstitutionTokyo Institute of Technology

Principal Investigator

TRAN PHUOC・DUY  東京工業大学, 生命理工学院, 助教 (50848546)

Project Period (FY) 2019-08-30 – 2021-03-31
Keywordsp53 protein / A2a receptor / eePaCS-MD
Outline of Annual Research Achievements

We have successfully performed the dissociation of the p53 core domain tetramers out of the complex with DNA. We found that the bending of DNA contributes largely to the dissociation of the core domain out of the tetramers. We have successfully carried out the C-terminal domain scanning of DNA and find key interaction that contributes to the binding. We developed the method to sample efficiently the slow domain motion of the protein using PCA analysis and Markov State Modeling. We successfully constructed the full length complex of A2a receptor bound to Gs protein. The structure is stable and we found the mechanism of signal transmission pathway in the A2a/Gs protein complex.

  • Research Products

    (8 results)

All 2021 2020

All Journal Article (4 results) (of which Int'l Joint Research: 3 results,  Peer Reviewed: 4 results) Presentation (4 results) (of which Int'l Joint Research: 3 results,  Invited: 2 results)

  • [Journal Article] Delineating the conformational landscape of the adenosine A2A receptor during G protein coupling2021

    • Author(s)
      Huang Shuya Kate、Pandey Aditya、Tran Duy Phuoc、Villanueva Nicolas L.、Kitao Akio、Sunahara Roger K.、Sljoka Adnan、Prosser R. Scott
    • Journal Title

      Cell

      Volume: 184 Pages: 1884~1894.e14

    • DOI

      10.1016/j.cell.2021.02.041

    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Edge expansion parallel cascade selection molecular dynamics simulation for investigating large-amplitude collective motions of proteins2020

    • Author(s)
      Takaba Kenichiro、Tran Duy Phuoc、Kitao Akio
    • Journal Title

      The Journal of Chemical Physics

      Volume: 152 Pages: 225101~225101

    • DOI

      10.1063/5.0004654

    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Generating Ampicillin-Level Antimicrobial Peptides with Activity-Aware Generative Adversarial Networks2020

    • Author(s)
      Tucs Andrejs、Tran Duy Phuoc、Yumoto Akiko、Ito Yoshihiro、Uzawa Takanori、Tsuda Koji
    • Journal Title

      ACS Omega

      Volume: 5 Pages: 22847~22851

    • DOI

      10.1021/acsomega.0c02088

    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] PaCS-MD/MSM : Parallel Cascade Selection Molecular Dynamic Simulation in Combination with Markov State Model as an Efficient non-Bias Sampling Method2020

    • Author(s)
      Duy Phuoc Tran, Hata Hiroaki, Ogawa Takumi, Taira Yuta, Kitao Akio
    • Journal Title

      アンサンブル : 分子シミュレーション研究会会誌

      Volume: 22 Pages: 151~156

    • Peer Reviewed
  • [Presentation] Biomolecular Functional Design: an Introduction to Recent Advances2020

    • Author(s)
      Duy Tran
    • Organizer
      The 58th Annual Meeting of the Biophysical Society of Japan
    • Int'l Joint Research / Invited
  • [Presentation] DNA binding mechanisms of the p53 C-terminal domain elucidated by MD simulation2020

    • Author(s)
      Yuta Taira, Duy Tran, Akio Kitao
    • Organizer
      The 58th Annual Meeting of the Biophysical Society of Japan
    • Int'l Joint Research
  • [Presentation] Kinetic rate evaluation for protein complexes by PaCS-MD/MSM2020

    • Author(s)
      Yoshiki Miyazawa, Phuoc Duy Tran, Kazuhiro Takemura, Akio Kitao
    • Organizer
      The 58th Annual Meeting of the Biophysical Society of Japan
    • Int'l Joint Research
  • [Presentation] When computer simulations meet machine learning: unveiling the dynamics of biomolecular complexes2020

    • Author(s)
      Duy Tran, Akio Kitao
    • Organizer
      The 9th Tokyo Tech International Symposium on Life Science and Technology
    • Invited

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Published: 2021-12-27  

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