
New paper in Advanced Science on the allosteric regulation of Ataxin-3 (Atx3) by the molecular tweezer CLR01. Enhanced sampling simulations revealed how the binding of the molecular tweezer to an specific allosteric site influences the conformational landscape of Ataxin-3 (Atx3). These simulations helped connect molecular-level mechanisms with the experimentally observed modulation of pathological aggregation, strengthening the overall therapeutic framework proposed in the study.
Congratulations to Julio Vieyto and Joel!
https://advanced.onlinelibrary.wiley.com/doi/10.1002/advs.202502216