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
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;
Conference_Titel :
Infrared, Millimeter, and Terahertz Waves (IRMMW-THz), 2013 38th International Conference on
Conference_Location :
Mainz
DOI :
10.1109/IRMMW-THz.2013.6665665
