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

Yin Li, András Lukács, Sándor Bordács, János Móczár, M. Nyitrai, J. Hebling

Research output: Contribution to journalArticle

7 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)8-15
Number of pages8
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume191
DOIs
Publication statusPublished - Feb 15 2018

Fingerprint

Terahertz spectroscopy
Discrete Fourier transforms
amino acids
Amino acids
Hydrogen bonds
flexibility
low frequencies
Physical chemistry
Amino Acids
hydrogen
spectroscopy
Density functional theory
Absorption spectra
physical chemistry
carboxyl group
strip
density functional theory
absorption spectra
predictions

Keywords

  • Amino acids
  • DFT calculation
  • Hydrogen bonds
  • L-Asn
  • L-Asp
  • Terahertz spectroscopy

ASJC Scopus subject areas

  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
  • Spectroscopy

Cite this

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title = "The effect of the flexibility of hydrogen bonding network on low-frequency motions of amino acids. Evidence from Terahertz spectroscopy and DFT calculations",
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.",
keywords = "Amino acids, DFT calculation, Hydrogen bonds, L-Asn, L-Asp, Terahertz spectroscopy",
author = "Yin Li and Andr{\'a}s Luk{\'a}cs and S{\'a}ndor Bord{\'a}cs and J{\'a}nos M{\'o}cz{\'a}r and M. Nyitrai and J. Hebling",
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T1 - The effect of the flexibility of hydrogen bonding network on low-frequency motions of amino acids. Evidence from Terahertz spectroscopy and DFT calculations

AU - Li, Yin

AU - Lukács, András

AU - Bordács, Sándor

AU - Móczár, János

AU - Nyitrai, M.

AU - Hebling, J.

PY - 2018/2/15

Y1 - 2018/2/15

N2 - 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.

AB - 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.

KW - Amino acids

KW - DFT calculation

KW - Hydrogen bonds

KW - L-Asn

KW - L-Asp

KW - Terahertz spectroscopy

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