Computational insights into pH effects on protein conformation, membrane curvature, and water permeation in the E. coli multidrug efflux transporter MdfA

Multidrug resistance (MDR) in bacteria poses a major public health challenge, driven largely by efflux transporters such as the Escherichia coli multidrug transporter MdfA. As a proton-coupled antiporter belonging to the Major Facilitator Superfamily (MFS), MdfA harnesses the transmembrane proton gradient to expel structurally diverse toxic compounds. However, the molecular basis by which environmental pH modulates its conformational adaptability, membrane interactions, and transport efficiency