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Updated: Jun 30, 2025

Investigating Protein Sequence-structure-dynamics Relationships with Bio3D-web
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Investigating Protein Sequence-structure-dynamics Relationships with Bio3D-web

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Interpretable Atomistic Prediction and Functional Analysis of Conformational Ensembles and Allosteric States in

Nishank Raisinghani, Mohammed Alshahrani, Grace Gupta

    Biorxiv : the Preprint Server for Biology
    |March 18, 2024
    PubMed
    Summary

    AlphaFold2 (AF2) struggles with predicting protein conformational ensembles. Adapting AF2 with frustration mapping accurately predicts ABL kinase states, revealing limitations in modeling low-populated, energetically frustrated conformations.

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