Open access
Jul 2026
De Novo Design of Protein Switches with Diffusion-Based Ensemble Sampling
Diff-Switch is introduced, a framework for sampling switch-like backbone ensembles from pretrained protein diffusion models that preserves local domain geometry while encouraging diversity in global domain arrangements along user-specified collective variables, inspired by metadynamics.
Alireza Omidi, Jiajun He, Jennifer M. Bui et al.
· bioRxiv · 0 citations