Extended-Ensemble Docking to Probe Evolution of Ligand Binding Sites in Proteins Undergoing Large-Scale Structural Changes for Their Function
K. Kapoor, S. Thangapandian, E. Tajkhorshid
This paper introduces extended-ensemble docking to study ligand binding in P-glycoprotein, showing better agreement with experiments by considering multiple conformational states.
bioRxiv · Mar 28, 2021 · PreprintBiophysics