Appl. Sci., Volume 11, Issue 2 (January-2 2021) – 425 articles
Cover Story (view full-size image): Low-frequency modes at terahertz (THz) frequencies have been appointed as critical for protein conformational processes. Modal analysis is applied to the hen egg-white lysozyme structure to obtain the characteristic dynamic features of the protein. All-atom and coarse-grained representations, based on the residues' center of mass, are taken and the results are compared with the experimental B-factors, allowing the assessment of the regional flexibility, conventionally associated with the biological function. Further, we have an in-depth look at the frequency spectrum distribution and the limitations of this technique, especially concerning the cutoff radius. View this paper.
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