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The European High Performance Computing Joint Undertaking (EuroHPC JU)

UNITRA: The transport mechanism of a unique ion-transporting complex

Awarded resources (in core hours)
Vega GPU
System Partition
1 April 2022 - 31 March 2023
Allocation Period

P-type ATPase ion pumps transport ions uphill against their chemical potential to maintain the transmembrane (TM) electrochemical potential in cells which powers vital biological functions such as neuronal signaling, energy transduction and stomach acidification.

We will investigate mechanisms of ion transport and in the unique bacterial K+-importing protein complex (KdpFABC), which unlike any other ion transporting protein, contains both a channel and a pump subunit. The goal is to establish the mechanism of K+ transport in KdpFABC, and unravel evolutionary links between bacterial and mammalian P-type ATPases.

We will employ both conventional molecular dynamics (MD) simulations and enhanced-sampling free energy methods. Our investigations will be experimentally corroborated and will have broad implications for K+ selectivity in many membrane proteins. Interference with KdpFABC function offers a unique strategy to address bacterial infections.