Abstract：
:In the following, molecular simulations are used to reveal unexpected behavior within bacterial membranes. We show that lipopolysaccharide molecules found in these membranes form viscous amorphous solids when they are interlinked with monovalent and divalent cations. The bilayers exhibit both liquid and glassy characteristics, due to the coexistence of both liquid and crystalline domains in the bilayer. Polymyxin B1, a potent antimicrobial peptide, is shown to increase order within the lipopolysaccharide bilayers by inducing the formation of crystalline patches. Crucially we are able to decompose the energetics of insertion into their enthalpic and entropic components. The present coarse-grain molecular dynamics study provides unprecedented insights into the antibacterial action of antimicrobial peptides, thus paving the way for development of novel therapeutic agents to treat multiple drug resistant Gram-negative bacteria.
journal_name
Biochemistryjournal_title
Biochemistryauthors
Jefferies D,Hsu PC,Khalid Sdoi
10.1021/acs.biochem.6b01063subject
Has Abstractpub_date
2017-03-21 00:00:00pages
1672-1679issue
11eissn
0006-2960issn
1520-4995journal_volume
56pub_type
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