Sungho Bosco Han

This study uses simulations to reveal how ATP binding and hydrolysis drive drug egress through P-glycoprotein by coordinating transmembrane domain motions and nucleotide states.

This study uses computational analysis to explore how nucleotide states and ligand binding in P-glycoprotein influence drug transport and allosteric signaling.

This study uses computational methods to investigate how nucleotide asymmetry and linker dynamics influence the drug efflux mechanism of P-glycoprotein.

This study uses multiresolution molecular dynamics simulations to show how conformational changes in CYP 2B4 affect ligand access and inhibitor binding.

The paper develops two models, TRAPP-LR and TRAPP-CNN, to predict protein druggability and its variation with conformational changes, integrated into the TRAPP tool for analyzing binding pocket dynamics.