Structural ensembles based on NMR parameters suggest a complex pathway of ligand binding in human gastrotropin
Zita Harmat, András László Szabó, Orsolya Tőke, Zoltán Gáspári
The paper uses molecular dynamics simulations and NMR parameters to study ligand binding in gastrotropin, revealing two distinct barrel opening modes and partial unfolding during the process.
PLoS ONE · May 10, 2019Peer-reviewedBioinformatics