Rapid estimation of protein folding pathways from sequence alone using AlphaFold2

AlphaFold2 (AF2) revolutionized protein structure prediction, yet it is often conflated with the protein folding problem. Structure prediction seeks a static conformation, whereas folding concerns the dynamic process of structure formation. We challenge the current status quo, showing that AF2 has implicitly learned some folding principles. Its learned biophysical energy function, though imperfect, enables rapid discovery of folding pathways within minutes. Operating AF2 without multiple sequence alignments (MSAs) or templates forces sampling across its entire energy landscape, akin to ab initio modeling. Among over 7000 proteins, a fraction folds from sequence alone, highlighting the smoothness of AF2's learned surface. Iterating and recycling predictions uncover intermediate structures consistent with experiments, suggesting a "local-first, global-later" mechanism. For designed proteins with optimized local interactions, AF2's landscape becomes too smooth to reveal intermediates. These findings illuminate what AF2 has learned and open avenues for probing protein folding mechanisms and experimental intermediates.

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Publication Details

Journal
Nature Communications
Published
2025-12-01
DOI
https://doi.org/10.1038/s41467-025-66870-x
Citations
4
Primary Topic
Protein Structure and Dynamics
Type
article
Field-Weighted Citation Impact
3.22
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article

Rapid estimation of protein folding pathways from sequence alone using AlphaFold2

Alberto Pérez, Liwei Chang
4 citations
Nature Communications
Protein Structure and Dynamics
3.22
article

Rapid estimation of protein folding pathways from sequence alone using AlphaFold2

Alberto Pérez, Liwei Chang
article en
4 citations

Abstract

AlphaFold2 (AF2) revolutionized protein structure prediction, yet it is often conflated with the protein folding problem. Structure prediction seeks a static conformation, whereas folding concerns the dynamic process of structure formation. We challenge the current status quo, showing that AF2 has implicitly learned some folding principles. Its learned biophysical energy function, though imperfect, enables rapid discovery of folding pathways within minutes. Operating AF2 without multiple sequence alignments (MSAs) or templates forces sampling across its entire energy landscape, akin to ab initio modeling. Among over 7000 proteins, a fraction folds from sequence alone, highlighting the smoothness of AF2's learned surface. Iterating and recycling predictions uncover intermediate structures consistent with experiments, suggesting a "local-first, global-later" mechanism. For designed proteins with optimized local interactions, AF2's landscape becomes too smooth to reveal intermediates. These findings illuminate what AF2 has learned and open avenues for probing protein folding mechanisms and experimental intermediates.

Nature CommunicationsVol. 17(1)
Florida Department of Agriculture and Consumer Services (US), University of Florida (US), Schrodinger (United States) (US)
Openalex Percentile: Top 7%
Protein Structure and Dynamics
3.22
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Rapid estimation of protein folding pathways from sequence alone using AlphaFold2 — Alberto Pérez, Liwei Chang · Nature Communications (2025) | TGRS Research Map | TGRS