Low-frequency vibration study of amino acids using terahertz spectroscopy and solid-state density functional theory

Feng Zhang; Keisuke Tominaga; Michitoshi Hayashi; Houng-Wei Wang

doi:10.1117/12.2071528

11 November 2014 Low-frequency vibration study of amino acids using terahertz spectroscopy and solid-state density functional theory

Feng Zhang, Keisuke Tominaga, Michitoshi Hayashi, Houng-Wei Wang

Author Affiliations +

Proceedings Volume 9275, Infrared, Millimeter-Wave, and Terahertz Technologies III; 92750D (2014) https://doi.org/10.1117/12.2071528
Event: SPIE/COS Photonics Asia, 2014, Beijing, China

Abstract

Understanding the low-frequency normal modes of amino acids, the building blocks of proteins, is crucial to reveal the vibration-function relationship in the macromolecular system. Recent advances in terahertz spectroscopy (THz) and solid-state density functional theory (DFT) have ensured an accurate description of low-frequency modes of amino acids. New knowledge people have learnt so far is that the inter- and intra-molecular vibrations are strongly mixed with each other in the THz region through the vibrational coordinate mixing. Rich information is believed embedded in this phenomenon. We introduce a generalized mode-analysis method that allows for the accurate decomposition of a normal mode of interest into the three intermolecular translations, three principal librations and various intrinsic intramolecular vibrations. This mode-analysis method will be demonstrated in the crystalline C₆₀ systems and then applied to shed light on the nature of low-frequency phonons of glycine, diglycine and triglycine. This method helps reveal new intramolecular vibrational modes on the first hand, and more importantly, illuminate a new phenomenon of the frequency distribution of intramolecular vibrations (FDIV). FDIV describes the possible broad distributions of important intramolecular vibrations in the low-frequency normal modes. The FDIV concept may indicate an additional mechanism for the intramolecular vibrations to become thermally active and participate in various biological functions.

Citation Download Citation

Feng Zhang, Keisuke Tominaga, Michitoshi Hayashi, and Houng-Wei Wang "Low-frequency vibration study of amino acids using terahertz spectroscopy and solid-state density functional theory", Proc. SPIE 9275, Infrared, Millimeter-Wave, and Terahertz Technologies III, 92750D (11 November 2014); https://doi.org/10.1117/12.2071528

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