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Title Structural Dependence of Extended Amide III Vibrations in Two-Dimensional Infrared Spectra
Date 2024-06-03 Attachment , , , , , , , ,

Structural Dependence of Extended Amide III Vibrations in Two-Dimensional Infrared Spectra


Brüggemann, J (Bruggemann, Julia)Chekmeneva, M (Chekmeneva, Maria)Wolter, M (Wolter, Mario)Jacob, CR (Jacob, Christoph R.)

Journal of Physical Chemistry Letters, 2023, Volume 14, pp. 9257-9264.

Two-dimensional infrared (2D-IR) spectroscopy is a powerful experimental method for probing the structure and dynamics of proteins in aqueous solution. So far, most experimental studies have focused on the amide I vibrations, for which empirical vibrational exciton models provide a means of interpreting such experiments. However, such models are largely lacking for other regions of the vibrational spectrum. To close this gap, we employ an efficient quantum-chemical methodology for the calculation of 2D-IR spectra, which is based on anharmonic theoretical vibrational spectroscopy with localized modes. We apply this approach to explore the potential of 2D-IR spectroscopy in the extended amide III region. Using calculations for a dipeptide model as well as alanine polypeptides, we show that distinct 2D-IR cross-peaks in the extended amide III region can potentially be used to distinguish alpha-helix and beta-strand structures. We propose that the extended amide III region could be a promising target for future 2D-IR experiments.