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arXiv · 2610.33804

Beyond Static Structures: Linking Protein Dynamics to Function via DynaReason-Pro

Zhaokang Liang·Mingze Yuan·Quanzheng Li·Wengong Jin
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Abstract

Intrinsically disordered proteins (IDPs) carry out their functions through heterogeneous conformational ensembles that reflect their dynamics, yet most protein function prediction methods rely on sequence or a single static structure. To this end, we introduce DynaReason-Pro, the first framework to jointly predict GO terms from conformational ensembles and generate natural-language functional rationales. We evaluate DynaReason-Pro on a curated IDP benchmark from the Protein Ensemble Database (PED), with sequence- and structure-cluster-disjoint splits to prevent data leakage. Variability-stratified evaluation shows the clearest gains in the high-conformational-variability regime.

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Zhaokang Liang, Mingze Yuan, Quanzheng Li, Wengong Jin. 2026-10-24. Beyond Static Structures: Linking Protein Dynamics to Function via DynaReason-Pro. https://arxiv.org/abs/2610.33804

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