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Guidance potentials can be added to diffusion-based structure prediction for enhanced sampling of protein conformations

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Summary

Guidance potentials can be added to diffusion-based structure prediction methods for enhanced sampling of protein dynamics (1,2). However, the results do not necessarily reproduce the effectiveness of MSA subsampling.

Details

Ref (2)

Ref (1)

1.
Lam HYI, Pujalte Ojeda S, Brezinova M, Hanke J, Ong XE, Mu Y, et al. Metadiffusion: inference-time meta-energy biasing of biomolecular diffusion models. openRxiv; 2026. Available from: https://doi.org/10.64898/2026.02.10.704873
2.
Ohnuki J, Okazaki K. Enhanced sampling of protein conformations in AlphaFold3 with repulsive bias in the diffusion generative model. openRxiv; 2025. Available from: https://doi.org/10.64898/2025.12.17.693105

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