AI protocol for retrieving protein dynamic structures from two-dimensional infrared spectra.

ABSTRACT: Understanding the dynamic evolution of protein structures is crucial for uncovering their biological functions. Yet, real-time prediction of these dynamic structures remains a significant challenge. Two-dimensional infrared (2DIR) spectroscopy is a powerful tool for analyzing protein dynamics. However, translating its complex, low-dimensional signals into detailed three-dimensional structures is a daunting task. In this study, we introduce a machine learning-based approach that accurately predicts dynamic three-dimensional protein structures from 2DIR descriptors. Our method establishes a robust "spectrum-structure" relationship, enabling the recovery of three-dimensional structures across a wide variety of proteins. It demonstrates broad applicability in predicting dynamic structures alon

SUBMITTER: Ye S 

PROVIDER: S-EPMC11848431 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature