AlphaUnfold: Probing Potential Unfolding and Structural Fragility in AlphaFold3 Models via Short-Time High-Pressure MD
Fabio Jordao de Oliveira Pegado, J. R. P. Silva, E. M. G. Sakamoto, R.M. Minardi, J. M. Ortega
AlphaUnfold assesses structural fragility in AlphaFold3 models using high-pressure MD, finding lower pLDDT correlates with higher structural drift and RMSF.
bioRxiv · Apr 26, 2026 · PreprintBioinformatics