Artificial intelligence techniques for integrative structural biology of intrinsically disordered proteins

Abstract

Recent successes of artificial intelligence (AI) and machine learning (ML) techniques can be leveraged to obtain quantitative insights into how intrinsically disordered proteins function.• Review highlights the use of AI/ML techniques to characterize the intrinsic statistical coupling in IDP atomistic fluctuations involved in coupled folding and binding processes using linear, non-linear, and hybrid approaches.• AI/ML methods can also be used to learn force-field parameters from long time-scale simulations as well as used to automatically coarse-grain IDP simulations.• Bayesian inference methods in conjunction with AI/ML methods can be used to integrate sparse experimental observables to obtain a comprehensive picture of how IDPs function.