De novo designed binders can have unbound ensembles that differ from the bound state

Summary

De novo designed binders can have unbound ensembles that differ from the bound state (1).

Figures

REMD conformational clusters of the unbound binder, ref (1).

See also

• Structure prediction neural networks predict different conformations of a given sequence depending on if a single chain is predicted versus multiple chains

1.

Britton D, Ghose DA, Halpin JC, Birnbaum F, Gundu K, Raval S, et al. Seed-Guided De Novo Design Expands the Structural Diversity of Antitoxin Protein Binders. bioRxiv : the preprint server for biology. 2026; Available from: https://doi.org/10.64898/2026.08.02.742339