ProtXAI: Explainable AI Reveals Structural Determinants of Protein Dynamics (opens in new tab)

Molecular dynamics simulations provide atomistic views of protein motions, but conventional analyses often struggle with extracting subtle mechanistic insights from complex trajectories. Here, we present an integrated framework, ProtXAI, combining molecular dynamics and explainable artificial intelligence (XAI), to identify residue-level determinants of conformational change across diverse protein systems. By leveraging inter-residue distance dynamics, deep learning, and sequential relevance ...