AI Summary

Researchers at the Institute for Molecular Science and the Graduate University for Advanced Studies introduced a repulsive force between predicted protein structures to bias AlphaFold3’s diffusion generative model. This modification enhances the model’s ability to sample multiple conformational states that the default settings rarely capture. The approach addresses the challenge of predicting protein shape changes in response to cues such as ligand binding, which are essential for functions like synthesis and transport. The study demonstrates a new method for improving conformational sampling in state‑of‑the‑art protein‑folding AI.

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