Ursula Röthlisberger

This study investigates how Ru and Os organometallic agents bind to nucleosome surface and superhelical crevice sites, revealing ligand substitution effects on binding profiles and stability.

This paper introduces dEVA, a framework for de novo metalloenzyme design, achieving high catalytic activity without natural templates.

This paper evaluates two tools for predicting transition metal binding sites in proteins, showing they can identify known sites from apo structures but have limitations in complex cases.

AllMetal3D predicts metal ion localization, identity, and coordination geometry in proteins, outperforming existing tools for some metals but limited in coordination geometry classification.

This paper evaluates cofolding methods for predicting metal ion locations in proteins, finding that AlphaFold3 provides realistic predictions while RoseTTAfold-AllAtom performs worse than specialized models.

The paper uses simulations to show that the inactive ternary complex of AC5, Golf, and Gi enables synergistic cAMP production in response to coincident neuromodulatory signals.