Modeling Atomic Conformational Ensembles of Proteins via Test-Time Supervision of Boltz-2 on Cryo-EM Density Maps

ArXi:2605.09832v1 Announce Type: new Knowledge of a protein's atomic conformational ensemble is critical to determining its function, yet state-of-the-art ensemble prediction models are limited by lack of high-quality conformational data from simulation or experiment. Recent advances in heterogeneous reconstruction for cryo-electron microscopy (cryo-EM) have enabled scientists to visualize ensembles of density maps for larger proteins and complexes not typically accessible through simulation, but building atomic models into these maps remains a challenge.