AI Reprocessing of 80K PDB Structures Reveals 60K+ Protein Conformational Ensembles
anshulkundaje · x · 2026-08-15
A new study reprocessed 80,000 high-resolution PDB structures with qFit, recovering hidden conformational heterogeneity and generating over 60,000 multiconformer models, the largest experimentally-derived ensemble dataset to date. Better fit (lower R-free) in 90% of cases. This dataset extracts real ensemble signal from X-ray/cryo-EM data, overcoming MD simulation limits. Paper, code, and data are public.
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