Dynamic protein structures in solution: decoding the amide I band with 2D-IR spectral libraries and machine learning

O that span a range of structures, Support-Vector Machine (SVM) models classified unknown protein samples according to structural content and measured quantities of α-helix and β-sheet with an RMS error of ≤7%. The potential for hybrid 2D-IR-ML tools to predict the number and length of helices in a protein, and identify the presence of parallel and antiparallel β-sheets from the 2D-IR fingerprint is also demonstrated. These results lay the groundwork for rapid, quantitative analysis of dynamic protein structures under physiologically relevant conditions.