• DocumentCode
    644696
  • Title

    Interpretation of THz absorption spectra of dissolved proteins using molecular dynamics simulations

  • Author

    Sushko, O. ; Dubrovka, R. ; Donnan, Robert S.

  • Author_Institution
    Sch. of Electron. Eng. & Comput. Sci., Queen Mary, Univ. of London, London, UK
  • fYear
    2013
  • fDate
    1-6 Sept. 2013
  • Firstpage
    1
  • Lastpage
    2
  • Abstract
    This study addresses the analysis of THz absorption spectra of solvated biomolecules. Simulation results of tryptophan cage (TRP-cage) protein solvation dynamics are obtained using the molecular dynamics package, Gromacs. The relative THz absorbance by the hydration shell around a protein is calculated based on the information related to the dipole auto-correlation function (ACF) and velocity ACF.
  • Keywords
    biochemistry; dissolving; molecular biophysics; molecular dynamics method; proteins; solvation; spectrochemical analysis; terahertz wave spectra; dipole autocorrelation function; dissolved protein; hydration shell; molecular dynamics simulations; solvated biomolecules; terahertz absorption spectra analysis; tryptophan cage protein solvation dynamics; velocity ACF; Absorption; Atomic layer deposition; Biological system modeling; Computational modeling; Educational institutions; Proteins; Water;
  • fLanguage
    English
  • Publisher
    ieee
  • Conference_Titel
    Infrared, Millimeter, and Terahertz Waves (IRMMW-THz), 2013 38th International Conference on
  • Conference_Location
    Mainz
  • Type

    conf

  • DOI
    10.1109/IRMMW-THz.2013.6665665
  • Filename
    6665665
    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=49&DC=644696