Dynamic protein structures in solution: decoding the amide I band with 2D-IR spectral libraries and machine learning
Abstract
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.
Fields of Study & Subjects
Spectroscopy and Quantum Chemical Studies
Spectroscopy Techniques in Biomedical and Chemical Research
Molecular spectroscopy and chirality
Publication details
- Journal / source
- Chemical Science
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 17
- Issue
- 8
- Pages
- 4285–4295
- Publication date
- 1 January 2026
- Language
- EN