Chemical Physics Seminar: Computational studies of cation/proton antiporters to reveal their transport mechanism

Abstract:

Cation/proton antiporters are ubiquitous throughout all biological kingdoms. This large superfamily mediates a variety of critical biological processes, from pH homeostasis in simple bacteria to more complex physical and mental pathologies in humans. The latter include hypertension and autism spectrum disorders, which affect millions of people worldwide. Though widely studied, some critical questions concerning the exact molecular events during their transport cycle and the molecular basis for their ion selective properties remained unanswered. In this regard, deciphering the family’s transport mechanism(s) and selectivity properties are crucial steps in acquiring full understanding of their role in a verity of pathophysiological conditions and thus are of high interest. The talk will present a combination of computational approaches towards achieving this goal. Molecular dynamics simulations, using newly published three-dimensional structures of cation/proton antiporters, is used to estimate the energy landscape of the transport cycle, and suggest pathways, and detailed molecular events that take place during transport.