Big data analysis of energy landscape dynamical sampling using elastic network model eigenvectors

Proteins are large complex biomolecules which have structural vibrations in the terahertz range. The vibrational spectrum is dependent on the protein structure, which fluctuates at biological temperatures. Recently it was shown that these fluctuations can be accounted for by massive sampling of the energy landscape to calculate the terahertz isotropic and anisotropic absorbance. The large number of vibrations contributing to the spectra however makes interpretation of resonant bands challenging. Here we examine how we can apply elastic network models to define fundamental vibrational displacements to analyze these massive data sets.