The effect of the flexibility of hydrogen bonding network on low-frequency motions of amino acids. Evidence from Terahertz spectroscopy and DFT calculations

Li, Yin and Lukács, András and Bordács, Sándor and Móczár, János and Nyitrai, Miklós and Hebling, János (2018) The effect of the flexibility of hydrogen bonding network on low-frequency motions of amino acids. Evidence from Terahertz spectroscopy and DFT calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 191. pp. 8-15. ISSN 1386-1425

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Abstract

Low-frequency modes of l-Asp and l-Asn were studied in the range from 0.1 to 3.0 THz using time-domain Terahertz spectroscopy and density functional theory calculation. The results show that PBE-D2 shows more success than BLYP-D2 in prediction of THz absorption spectra. To compare their low-frequency modes, we adopted ”vibrational character ID strips” proposed by Schmuttenmaer and coworkers [Journal of Physical Chemistry B, 117, 10444(2013)]. We found that the most intense THz absorption peaks of two compounds both involve severe distortion of their hydrogen bonding networks. Due to less rigid hydrogen bonding network in l-Asp, the side chain (carboxyl group) of l-Asp exhibits larger motions than that (carboxamide group) of l-Asn in low-frequency modes.

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