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Database of Molecular Shapes and Diffraction Patterns for X-ray Free Electron Laser Data Analysis

Research Project

Project/Area Number 17K07305
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Structural biochemistry
Research InstitutionNagoya University

Principal Investigator

Tama Florence  名古屋大学, 理学研究科, 教授 (20648191)

Project Period (FY) 2017-04-01 – 2020-03-31
Project Status Completed (Fiscal Year 2019)
Budget Amount *help
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2019: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2018: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2017: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
Keywords2D images / XFEL / Cryo-EM / Biomolecules / structure / dynamics / 3D structure / single molecules / molecular shapes / database / single-particle
Outline of Final Research Achievements

In this project, we have been developing new efficient approaches to find 3D biological shapes from a few EM or XFEL images to serve as a starting point for further data analyses. In this approach, databases of known molecular shapes are assembled and numerical algorithms are used to identify the shapes that are consistent with a few query images.
We had first developed the protocol for using EM real space images as inputs to test the feasibility of the approach. We showed that a small number of images can be sufficient as query images to identify similar 3D shapes. Then we have been developing algorithms to use XFEL diffraction patterns as inputs. Since simulations of XFEL diffraction patterns is time-consuming, we have developed a new approach to use Gaussian mixture model to model the structure. We have also the algorithms to automatically identify the region with strong information in the diffraction patterns to identify matches.

Academic Significance and Societal Importance of the Research Achievements

生体分子の構造に関する情報はそれらの機能を理解して医薬などの応用に活用するために重要である。本研究ではデータベースを活用することによりクライオ電子顕微鏡やX線自由電子レーザーによる観測データからターゲットの形を素早く推定するための手法を開発した。

Report

(4 results)
  • 2019 Annual Research Report   Final Research Report ( PDF )
  • 2018 Research-status Report
  • 2017 Research-status Report
  • Research Products

    (24 results)

All 2020 2019 2018 2017 Other

All Int'l Joint Research (1 results) Journal Article (10 results) (of which Int'l Joint Research: 3 results,  Peer Reviewed: 10 results,  Open Access: 5 results,  Acknowledgement Compliant: 1 results) Presentation (12 results) (of which Int'l Joint Research: 6 results,  Invited: 12 results) Book (1 results)

  • [Int'l Joint Research] CNRS(フランス)

    • Related Report
      2018 Research-status Report
  • [Journal Article] Computational Protocol for Assessing the Optimal Pixel Size to Improve the Accuracy of Single-particle Cryo-electron Microscopy Maps2020

    • Author(s)
      Tiwari Sandhya P.、Chhabra Sahil、Tama Florence、Miyashita Osamu
    • Journal Title

      Journal of Chemical Information and Modeling

      Volume: - Issue: 5 Pages: 2570-2580

    • DOI

      10.1021/acs.jcim.9b01107

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Integrative/Hybrid Modeling Approaches for Studying Biomolecules2020

    • Author(s)
      Srivastava Ashutosh、Tiwari Sandhya Premnath、Miyashita Osamu、Tama Florence
    • Journal Title

      Journal of Molecular Biology

      Volume: 432 Issue: 9 Pages: 2846-2860

    • DOI

      10.1016/j.jmb.2020.01.039

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Reconstruction of low-resolution molecular structures from simulated atomic force microscopy images2020

    • Author(s)
      Dasgupta Bhaskar、Miyashita Osamu、Tama Florence
    • Journal Title

      Biochimica et Biophysica Acta (BBA) - General Subjects

      Volume: 1864 Issue: 2 Pages: 129420-129420

    • DOI

      10.1016/j.bbagen.2019.129420

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Acceleration of cryo-EM Flexible Fitting for Large Biomolecular Systems by Efficient Space Partitioning2019

    • Author(s)
      Mori Takaharu、Kulik Marta、Miyashita Osamu、Jung Jaewoon、Tama Florence、Sugita Yuji
    • Journal Title

      Structure

      Volume: 27 Issue: 1 Pages: 161-174.e3

    • DOI

      10.1016/j.str.2018.09.004

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Role of Computational Methods in Going beyond X-ray Crystallography to Explore Protein Structure and Dynamics2018

    • Author(s)
      Srivastava Ashutosh、Nagai Tetsuro、Srivastava Arpita、Miyashita Osamu、Tama Florence
    • Journal Title

      International Journal of Molecular Sciences

      Volume: 19 Issue: 11 Pages: 3401-3401

    • DOI

      10.3390/ijms19113401

    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Searching for 3D structural models from a library of biological shapes using a few 2D experimental images2018

    • Author(s)
      Tiwari Sandhya P.、Tama Florence、Miyashita Osamu
    • Journal Title

      BMC Bioinformatics

      Volume: 19 Issue: 1 Pages: 320-320

    • DOI

      10.1186/s12859-018-2358-0

    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] 1.Single-particle XFEL 3D reconstruction of ribosome-size particles based on Fourier slice matching: requirements to reach subnanometer resolution2018

    • Author(s)
      Nakano, M., Miyashita, O., Jonic, S., Tokuhisa, A. & Tama, F.
    • Journal Title

      J. Synchrotron Rad.

      Volume: 25 Issue: 4 Pages: 1010-1021

    • DOI

      10.1107/s1600577518005568

    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Gaussian mixture model for coarse-grained modeling from XFEL2018

    • Author(s)
      Nagai Tetsuro、Mochizuki Yuki、Joti Yasumasa、Tama Florence、Miyashita Osamu
    • Journal Title

      Optics Express

      Volume: 26 Issue: 20 Pages: 26734-26734

    • DOI

      10.1364/oe.26.026734

    • Related Report
      2018 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Conformational dynamics of human protein kinase CK2α and its effect on function and inhibition2018

    • Author(s)
      Ashutosh Srivastava, Tsuyoshi Hirota, Stephan Irle and Florence Tama
    • Journal Title

      Proteins Structure Function and Genetics

      Volume: 86 Issue: 3 Pages: 344-353

    • DOI

      10.1002/prot.25444

    • NAID

      120006477488

    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Hybrid Approach for Biological Structure Modeling: Cryo-electron Microscopy and X-ray Free Electron Laser Data2017

    • Author(s)
      宮下 治, タマ フロハンス
    • Journal Title

      Seibutsu Butsuri

      Volume: 57 Issue: 2 Pages: 090-094

    • DOI

      10.2142/biophys.57.090

    • NAID

      130005509479

    • ISSN
      0582-4052, 1347-4219
    • Related Report
      2017 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Presentation] Flexible fitting methods and applications2020

    • Author(s)
      Florence Tama
    • Organizer
      EMBO workshop, CEM3DIP 2020: Single particle cryoEM of macromolecular-assemblies and cellular tomography
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Hybrid approaches to reveal structure and dynamics of large biological complexes from single molecule experiments2019

    • Author(s)
      Florence Tama
    • Organizer
      American Chemical Society National Meeting
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Modeling conformational transitions of biomolecules from cryo-EM data2019

    • Author(s)
      Florence Tama
    • Organizer
      French Electron Microscopie Society meeting
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Integrative modeling to characterize structure and dynamics of biomolecules from single molecule experiments2019

    • Author(s)
      Florence Tama
    • Organizer
      Integrative structural biology meeting
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Hybrid modeling approaches to study structures and dynamics of biological systems.2019

    • Author(s)
      Florence Tama
    • Organizer
      63rd Annual Meeting of the Biophysical Society.
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Computational tools to characterize structure and dynamics of biomolecular systems from single molecule experiments.2018

    • Author(s)
      Florence Tama
    • Organizer
      American Chemical Society National Meeting
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Hybrid modeling approaches to study structures and dynamics of biological systems2018

    • Author(s)
      Florence Tama
    • Organizer
      Second workshop on Advances in Theory and Computation of Complex Systems - Biological Systems. Nanjing, China
    • Related Report
      2018 Research-status Report
    • Invited
  • [Presentation] Hybrid modeling approaches to study structures and dynamics of biological systems.2018

    • Author(s)
      Florence Tama
    • Organizer
      Coarse-Grained Modeling of Structure and Dynamics of Biomacromolecules Workshop. Telluride USA
    • Related Report
      2018 Research-status Report
    • Invited
  • [Presentation] Hybrid modeling approaches to study structures and dynamics of biological systems.2018

    • Author(s)
      Florence Tama
    • Organizer
      Annual Meeting of Biophysical Society of Japan
    • Related Report
      2018 Research-status Report
    • Invited
  • [Presentation] Computational tools to characterize structure and dynamics of biomolecular systems from single molecule experiments2018

    • Author(s)
      Florence Tama
    • Organizer
      Laue Langevin Institute, Grenoble, France
    • Related Report
      2017 Research-status Report
    • Invited
  • [Presentation] Computational tools to characterize structure and dynamics of biomolecular systems from single molecule experiments2017

    • Author(s)
      Florence Tama
    • Organizer
      Biophysical Society of Japan Meeting
    • Related Report
      2017 Research-status Report
    • Invited
  • [Presentation] Computational tools to characterize structure and dynamics of biomolecular systems from single molecule experiments2017

    • Author(s)
      Florence Tama
    • Organizer
      Statistics and Algorithms for Biology, INRA, Toulouse, France
    • Related Report
      2017 Research-status Report
    • Invited
  • [Book] Hybrid Methods for Macromolecular Modeling by Molecular Mechanics Simulations with Experimental Data. In: Nakamura H., Kleywegt G., Burley S., Markley J. (eds) Integrative Structural Biology with Hybrid Methods. Advances in Experimental Medicine and Biology, vol 11052018

    • Author(s)
      O Miyashita, F. Tama
    • Total Pages
      19
    • Publisher
      Springer, Singapore
    • ISBN
      9789811321993
    • Related Report
      2018 Research-status Report

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Published: 2017-04-28   Modified: 2021-02-19  

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