Machine learning-augmented molecular dynamics simulations (MD) reveal insights into the disconnect between affinity and activation of ZTPriboswitch ligands
Christopher R. Fullenkamp, Shams Mehdi, Christopher P. Jones, Logan Tenney, Patricio Pichling, Peri R. Prestwood, Adrian R. Ferré-D’Amaré, Pratyush Tiwary, John S. Schneekloth
The paper uses machine learning-augmented MD simulations to study ZTP riboswitch ligand interactions, finding that ligand on-rates, not binding affinity, determine activation potency.
Angewandte Chemie International Edition · May 1, 2025Peer-reviewedBiochemistry