Distance-Restraint-Guided Diffusion Models for Sampling Protein Conformational Changes and Ligand Dissociation Pathways
Tatsuki Hori, Yoshitaka Moriwaki, Ryuichiro Ishitani · 2026
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Description
Proteins change shape to do their jobs, and drugs leave their pockets along set paths, yet sampling those moves is slow. Tatsuki Hori and co-authors present a method that steers modern structure-prediction models along chosen paths, in this 2026 paper. During generation, they hold set distances between groups of atoms, forcing the model to visit each stage of a shape change without retraining.
Tested in the Boltz-2 model on three proteins that open and close, plus one protein-peptide split, the method covered shape space more evenly than input tricks. Quality scores stayed high throughout. Paired with physics simulations, the sampled paths yielded free energy maps and binding energy estimates. The work links learning-based prediction with classic simulation.
Catalog record
| CREATOR | Tatsuki Hori, Yoshitaka Moriwaki, Ryuichiro Ishitani |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 45 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |