Interplay between Hydrogen Bonding and Vibrational Coupling in Liquid N-Methylacetamide

The Journal of Physical Chemistry Letters
Ana V CunhaThomas L C Jansen

Abstract

Intrinsically disordered proteins play an important role in biology, and unraveling their labile structure presents a vital challenge. However, the dynamical structure of such proteins thwarts their study by standard techniques such as X-ray diffraction and NMR spectroscopy. Here, we use a neat liquid composed of N-methylacetamide molecules as a model system to elucidate dynamical and structural properties similar to those one can expect to see in intrinsically disordered proteins. To examine the structural dynamics in the neat liquid, we combine molecular dynamics, response-function-based spectral simulations, and two-dimensional polarization-resolved infrared spectroscopy in the amide I (CO stretch) region. The two-dimensional spectra reveal a delicate interplay between hydrogen bonding and intermolecular vibrational coupling effects, observed through a fast anisotropy decay. The present study constitutes a general platform for understanding the structure and dynamics of highly disordered proteins.

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Citations

Dec 23, 2019·The Journal of Chemical Physics·Kwang-Im Oh, Carlos R Baiz
Dec 21, 2017·Physical Chemistry Chemical Physics : PCCP·André AndaThorsten Hansen
Aug 2, 2017·Physical Chemistry Chemical Physics : PCCP·Stefania PerticaroliJonathan D Nickels
May 15, 2021·The Journal of Physical Chemistry Letters·Masaya Asakura, Masanari Okuno
Jun 10, 2021·ACS Applied Materials & Interfaces·Amanda LeonardiChristopher K Ober
Mar 20, 2019·The Journal of Physical Chemistry. B·Giulia GiubertoniHuib J Bakker
Feb 12, 2019·The Journal of Physical Chemistry. B·Michael Di GioacchinoMaria Antonietta Ricci
Aug 2, 2018·The Journal of Physical Chemistry. B·Oleg SeligYves L A Rezus
Dec 2, 2017·The Journal of Physical Chemistry. B·Hajime Torii
Dec 5, 2017·The Journal of Physical Chemistry. a·Thomas L C Jansen
Feb 19, 2020·The Journal of Physical Chemistry Letters·Kwang-Im OhCarlos R Baiz
Feb 10, 2018·The Journal of Physical Chemistry. a·Evgeniia SalamatovaMaxim S Pshenichnikov
Sep 19, 2019·The Journal of Physical Chemistry. B·Somnath M KashidSayan Bagchi
Oct 20, 2018·The Journal of Physical Chemistry. B·Michael Di GioacchinoMaria Antonietta Ricci

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Methods Mentioned

BETA
X-ray
infrared spectroscopy

Software Mentioned

GROMACS
OPLS
AA

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