Our new paper published in the Computational and Structural Biotechnology Journal explains how ligands binding the exact same IL1R1 site produce opposite outcomes.
We used MD simulations and CABS-flex to show how IL1 receptor antagonists block signaling despite binding the exact same site as agonists. Instead of a static blockade, antagonists actively disrupt distal D3 domain dynamics.
Read here: https://doi.org/10.34133/csbj.0017
#MolecularDynamics #Biophysics #StructuralBiology #Allostery








