Pharmacology & ToxicologyJournal of Chemical Information and ModelingPeer-reviewed
Multiscale Free-Energy Methods for Protonation-Coupled Light-Responsive Binding of Ionizable Photoswitchable eDHFR Inhibitors
Mohammad Khavani, Kambham Devendra Reddy, Pauf Neupane…·Ruibin Liang
This study develops and benchmarks a multiscale free-energy method to predict light-responsive binding of ionizable photoswitchable inhibitors to eDHFR, showing that explicit treatment of protonation states is critical for accurate predictions.
DOI 10.1021/acs.jcim.6c02133