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

2012 Fiscal Year Final Research Report

Development of analytical method for structural change dynamics of biomolecules and its application

Research Project

  • PDF
Project/Area Number 23655020
Research Category

Grant-in-Aid for Challenging Exploratory Research

Allocation TypeMulti-year Fund
Research Field Physical chemistry
Research InstitutionInstitute for Molecular Science

Principal Investigator

SAITO Shinji  分子科学研究所, 理論・計算分子科学研究領域, 教授 (70262847)

Co-Investigator(Renkei-kenkyūsha) KUWAJIMA Kunihiro  大学共同利用機関法人自然科学研究機構(岡崎共通研究施設), 岡崎統合バイオサイエンスセンター, 教授 (70091444)
Project Period (FY) 2011 – 2012
Keywords理論化学 / 凝縮系動力学
Research Abstract

Canine milk lysozyme (CML) is a calcium binding protein belonging to the lysozyme family. Although CML and goat α-lactalbumin (GLA) are highly homologous, it was found in recent experimental results that the unfolding pathway of CML is different from that of GLA. We examined the difference between the unfolding pathways of CML and GLA by performing all-atom molecular dynamics simulations. As a result, we found that the difference of the unfolding pathways is due to the presence of absence of local interactions in these proteins. In addition, we developed a novel method for the structure transitions based on third-order nonlinear spectroscopy.

  • Research Products

    (20 results)

All 2013 2012 2011 Other

All Journal Article (9 results) (of which Peer Reviewed: 9 results) Presentation (5 results) Book (5 results) Remarks (1 results)

  • [Journal Article] Frequency dependence of specific heat in supercooled liquid water and emergence of correlated dynamics2013

    • Author(s)
      S. Saito, Ohmine, and B. Bagchi
    • Journal Title

      J. Chem. Phys

      Volume: 138 Pages: 094503

    • Peer Reviewed
  • [Journal Article] Molecular origin of the difference in the HOH bend of the IR spectra between liquid water and ice2013

    • Author(s)
      S. Imoto, S. S. Xantheas, and S. Saito
    • Journal Title

      J. Chem. Phys

      Volume: 138 Pages: 054506

    • Peer Reviewed
  • [Journal Article] Theoretical and experimental studies on vibrational energy relaxation of the CO stretching mode of acetone in alcohol solutions2013

    • Author(s)
      M. Higashi, S. Hirai, M. Banno, K. Ohta, S. Saito, and K. Tominaga
    • Journal Title

      Phys. Chem. B

      Volume: 117 Pages: 4723-4731

    • Peer Reviewed
  • [Journal Article] Multiple Length and Time Scales of Dynamic Heterogeneities in Model Glass-Forming Liquids : A Systematic Analysis of Multi-Point and Multi-Time Correlations2013

    • Author(s)
      K. Kim and S. Saito,
    • Journal Title

      J. Chem. Phys., Special Topic: Glass Transition

      Volume: 138 Pages: 12A506

    • Peer Reviewed
  • [Journal Article] Fluctuations and Relaxation Dynamics of Liquid Water Revealed by Linear and Nonlinear Spectroscopy2013

    • Author(s)
      T. Yagasaki and S. Saito
    • Journal Title

      Annu. Rev. Phys. Chem

      Volume: 64 Pages: 55-75

    • Peer Reviewed
  • [Journal Article] Energy Relaxation of Intermolecular Motions in Supercooled Water and Ice : A Molecular Dynamics Study2011

    • Author(s)
      T. Yagasaki and S. Saito
    • Journal Title

      J. Chem. Phys

      Volume: 135 Pages: 244511

    • Peer Reviewed
  • [Journal Article] Insights in Quantum Dynamical Effects in the Infrared Spectroscopy of Liquid Water from a Semiclassical Study with an Ab Initio-Based Flexible and Polarizable Force Field2011

    • Author(s)
      J. Liu, W. H. Miller, G. S. Fanourgakis, S. S. Xantheas, S. Imoto, and S. Saito
    • Journal Title

      J. Chem. Phys

      Volume: 135 Pages: 244503-14

    • Peer Reviewed
  • [Journal Article] Direct Simulation of Excited-State Intramolecular Proton Transfer and Vibrational Coherence of 10-Hydroxy benzo[h]quinoline in Solution2011

    • Author(s)
      M. Higashi and S. Saito
    • Journal Title

      J. Phys. Chem. Letters

      Volume: 2 Pages: 2366-2371

    • Peer Reviewed
  • [Journal Article] A Novel Method for Analyzing Energy Relaxation in Condensed Phases Using Nonequilibrium Molecular Dynamics Simulations : Application to the Energy Relaxation of Intermolecular Motions in Liquid Water2011

    • Author(s)
      T. Yagasaki and S. Saito
    • Journal Title

      J. Chem. Phys

      Volume: 134 Pages: 184503-9

    • Peer Reviewed
  • [Presentation] Dynamics of Liquid and Supercooled Water2012

    • Author(s)
      S. Saito
    • Organizer
      Indo-Japan Bilateral Collaboration Seminar
    • Place of Presentation
      Hyderabad, India
    • Year and Date
      20121121-22
  • [Presentation] Relaxation and Fluctuation2012

    • Author(s)
      S. Saito
    • Organizer
      244th American Chemical Society National Meeting and Exposition
    • Place of Presentation
      Philadelphia(USA)
    • Year and Date
      20120819-22
  • [Presentation] Reaction, Fluctuation, and Relaxation in Liquids, Marie Curie IRSES meeting2012

    • Author(s)
      S. Saito
    • Organizer
      1st International Workshop on Computer Simulations of Thermally Excited Molecules and Materials by First Principles
    • Place of Presentation
      Nagoya
    • Year and Date
      20120310-11
  • [Presentation] Dynamics of liquid water: Energy relaxation and fluctuation2012

    • Author(s)
      S. Saito
    • Organizer
      4th Japan-Korea Seminar on "Biomolecular Sciences: Experiments and Simulations
    • Place of Presentation
      Nara
    • Year and Date
      20120109-11
  • [Presentation] 水の多次元分光法の理論計算-揺らぎ、緩和、物性-2011

    • Author(s)
      S. Saito
    • Organizer
      テラヘルツ分光法の最先端V、日本分光学会テラヘルツ分光部会
    • Place of Presentation
      パシフィコ横浜(Yokohama)
    • Year and Date
      20110928-29
  • [Book] Solvation Dynamics of Vibrational State in Hydrogen-bonding Solvents: Vibrational Frequency Fluctuation Studied by Three-Pulse Infrared Photon Echo Method in"Ultrafast Infrared Vibrational Spectroscopy"2013

    • Author(s)
      K. Ohta, J. Tayama, S. Saito, and K. Tominaga
    • Total Pages
      149-169
    • Publisher
      CRC
  • [Book] 二次元赤外分光法の理論および水の分子間ダイナミックスの解析2012

    • Author(s)
      斉藤真司
    • Total Pages
      22-30
    • Publisher
      日本赤外線学会
  • [Book] 凝縮系の揺らぎ、緩和と分光法 (CSJ カレントレビュー 08 巨大分子系の計算化学)2012

    • Author(s)
      斉藤真司
    • Total Pages
      76-81
    • Publisher
      化学同人
  • [Book] ミクロな水の性質:揺らぎ、相転移、反応,応用物理 802011

    • Author(s)
      大峯 巖、斉藤真司、松本正和
    • Total Pages
      0853-0861
  • [Book] 水の揺らぎと反応、化学と工業 642011

    • Author(s)
      大峯 巖、斉藤真司
    • Total Pages
      532
  • [Remarks]

    • URL

      http://dyna.ims.ac.jp/shinji/NewHP_Group/

URL: 

Published: 2014-08-29   Modified: 2014-10-02  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi