Probing the molecular level details of bacterial outer membrane vesicles and their parent bacteria: A simulation approach

Abstract

Gram-negative bacteria have an unusual cell envelope that contains an inner cytoplasmic lipid membrane and an outer bacterial lipid membrane. The outer bacterial lipid membrane produces outer membrane vesicles that regulate bacterial pathogenesis processes. The outer membrane vesicles transport virulence factors from bacteria to host cell surfaces and the vesicles then move into the host cell cytosol. Computer simulations were conducted here in this thesis to understand how outer membrane vesicles pass through host cell surfaces independently of any membrane protein effects. The simulations suggest that outer membrane vesicles enter cells via lipidmediated endocytosis processes and interestingly, that the host membrane wrapping interactions depend on the length of the lipopolysaccharide macromolecules. Additional simulations were conducted to understand how polymyxin B1 peptides affect the inner and outer membranes of Gramnegative bacteria and how cohesive intermolecular interactions between lipopolysaccharide lipids can affect the durability of Gram-negative bacterial membranes. The simulation studies are by no means disparate; the simulations provide general insights into disease transmission. The simulations clarify how lipopolysaccharide macromolecules promote the spread of disease and conversely how antibiotics can curb it.

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ORCID for Syma Khalid: orcid.org/0000-0002-3694-5044

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