Robust Biomolecular Complex Design Across Protein Conformational Landscapes

Excerpt

arXiv:2609.33726v2 Announce Type: replace Abstract: Proteins populate conformational ensembles, yet structure-based biomolecular design typically optimizes candidates against a single target conformation. Consequently, a candidate that fits one state can lose favorable interactions or develop steric clashes when the target adopts another. We introduce FlexEvo, a model-agnostic evolutionary framework that adapts candidates once at inference time from a single target conformation to improve compat