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- W2912761301 abstract "With the role of packing cargos such as genomes, virulence factors and cell-to-cell communication signals, outer membrane vesicles (OMVs) of Gram-negative bacteria have great importance in many disease-related processes. In contrast to their versatile functions, our understanding about OMV formation remains limited. Recent studies have shown a strong link between the quorum sensing molecule, Pseudomonas Quinolone Signal (PQS), and OMV biogenesis in Pseudomonas aeruginosa as well as other neighboring species. Here we conducted all-atom molecular dynamics (MD) simulations to elucidate the specific interaction between PQS and an asymmetric lipid membrane physiologically relevant to the one of P. aeruginosa. We discovered two characteristic states of PQS interacting with the membrane, namely attachment on the membrane surface and insertion into the Lipid A leaflet. Dominant intermolecular hydrogen bonds between PQS and Lipid A phosphates in the two states were identified respectively. The time-resolved position of PQS and the angle between its heterocyclic ring and alkyl chain reveal a four-staged dynamical process: flotation, attachment, folding, and insertion. Remarkably, PQS bends its hydrophobic chain into a closed conformation to lower the energy barrier for penetration through the hydrophilic Lipid A head-group zone, which was confirmed by the potential of mean force (PMF) measurements. Simulation with multiple PQS exhibits significant aggregation of these amphiphilic molecules in the surrounding aqueous phase. Yet, both attached and inserted states were simultaneously observed even in the presence of PQS aggregation. These findings present direct evidence of the PQS insertion into bacterial outer membrane and provide critical insight into OMV biogenesis." @default.
- W2912761301 created "2019-02-21" @default.
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- W2912761301 date "2019-02-01" @default.
- W2912761301 modified "2023-09-30" @default.
- W2912761301 title "Characteristic Conformations of Pseudomonas Quinolone Signal Interacting with Bacterial Outer Membrane" @default.
- W2912761301 doi "https://doi.org/10.1016/j.bpj.2018.11.150" @default.
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