Katie M. Kuo

This study benchmarks AI protein structure predictors on multi-state proteins, revealing persistent biases in capturing conformational ensembles and ligand interactions.

DeepPath predicts protein transition pathways using physics-based deep learning, achieving accurate results faster than molecular dynamics simulations.

The paper investigates how Mg2+ and pH regulate the structural dynamics of AcrA in the AcrAB-TolC multidrug efflux pump, showing Mg2+ maintains structural mobility for optimal pump function across varying environments.