The University of Texas at Dallas (UTD) has been awarded a 5-year, $382,854 Project Grant from the National Institute of General Medical Sciences (NIGMS) Biomedical Research and Research Training program (CFDA 93.859). This grant will support UTD's research to develop a computational framework to investigate the structure, selectivity, and transport mechanisms of two families of bacterial transmembrane ion transporters - CLC-F-/H+ antiporters and P1B-type ATPases that transport copper, copper, and zinc ions.
The project aims to combine advanced computational techniques including quantum, molecular, and statistical mechanics to model the dynamics, conformational changes, and ion selectivity of these complex membrane protein systems. The research also seeks to identify key residues involved in ion transport, explore mutations that alter selectivity, and discover potential inhibitors. This work will address critical knowledge gaps in the biophysics of anion and transition metal transporters, which play important roles in drug resistance and human diseases. The outcomes of this research could inform the design of novel therapeutic agents and aid in understanding the mechanisms of ion transport across cellular membranes.