Targeted Molecular Dynamics Simulations Suggest Direct Ligand Competition as a Plausible Efflux Inhibition Mechanism in the Multidrug Resistance Pump AcrB.
Lande Vieira da Silva, Pedro Eduardo Almeida da Silva, Karina Machado, Nelson Dutra, Terry P. Lybrand
The paper uses targeted molecular dynamics simulations to explore the transport mechanism of substrates in the AcrB multidrug resistance pump and suggests ligand competition as a potential efflux inhibition strategy.
bioRxiv · Jun 5, 2018 · PreprintBioinformatics