2D-IR spectroscopy of proteins in H2O – a perspective

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Rutherford, Samantha H and J. Baker, Matthew and Hunt, Neil T (2023) 2D-IR spectroscopy of proteins in H2O – a perspective. Journal of Chemical Physics, 158 (3). 030901. ISSN 0021-9606 (https://doi.org/10.1063/5.0129480)

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Abstract

The form of the amide I infrared absorption band provides a sensitive probe of the secondary structure and dynamics of proteins in the solution phase. However, the frequency coincidence of the amide I band with the bending vibrational mode of H2O has necessitated the widespread use of deuterated solvents. Recently, it has been demonstrated that ultrafast 2D-IR spectroscopy allows the detection of the protein amide I band in H2O-based fluids, meaning that IR methods can now be applied to study proteins in physiologically relevant solvents. In this perspective, we describe the basis of the 2D-IR method for observing the protein amide I band in H2O and show how this development has the potential to impact areas ranging from our fundamental appreciation of protein structural dynamics to new applications for 2D-IR spectroscopy in the analytical and biomedical sciences. In addition, we discuss how the spectral response of water, rather than being a hindrance, now provides a basis for new approaches to data pre-processing, standardization of 2D-IR data collection, and signal quantification. Ultimately, we visualize a direction of travel toward the creation of 2D-IR spectral libraries that can be linked to advanced computational methods for use in high-throughput protein screening and disease diagnosis.

ORCID iDs

Rutherford, Samantha H, J. Baker, Matthew ORCID logoORCID: https://orcid.org/0000-0003-2362-8581 and Hunt, Neil T ORCID logoORCID: https://orcid.org/0000-0001-7400-5152;
  • Item type:Article
    ID code:83665
    Dates:
    Date
    Event
    21 January 2023
    Published
    27 December 2022
    Published Online
    6 December 2022
    Accepted
    Subjects:Science > Chemistry
    Department:Faculty of Science > Pure and Applied Chemistry
    Depositing user: Pure Administrator
    Date deposited:10 Jan 2023 15:19
    Last modified:11 Feb 2025 19:07
    URI:https://strathprints.strath.ac.uk/id/eprint/83665
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