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Through the lipopolysaccharide glass: a potent antimicrobial peptide induces phase changes in membranes

Through the lipopolysaccharide glass: a potent antimicrobial peptide induces phase changes in membranes
Through the lipopolysaccharide glass: a potent antimicrobial peptide induces phase changes in membranes
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 co-existence of both liquid and crystalline domains in the bilayer. Polymyxin B1 (PMB1), a potent antimicrobial peptide, is shown to increase order within the LPS 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 (CG) molecular dynamics (MD) 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.
1672-1679
Jefferies, Damien, Francis
8df97e21-8df6-4571-bfbe-3edc41e16967
Hsu, Pin-Chia
4b4c8c18-752e-4ba8-a456-0fc71df1b286
Khalid, Syma
90fbd954-7248-4f47-9525-4d6af9636394
Jefferies, Damien, Francis
8df97e21-8df6-4571-bfbe-3edc41e16967
Hsu, Pin-Chia
4b4c8c18-752e-4ba8-a456-0fc71df1b286
Khalid, Syma
90fbd954-7248-4f47-9525-4d6af9636394

Jefferies, Damien, Francis, Hsu, Pin-Chia and Khalid, Syma (2017) Through the lipopolysaccharide glass: a potent antimicrobial peptide induces phase changes in membranes. Biochemistry, 56 (11), 1672-1679. (doi:10.1021/acs.biochem.6b01063).

Record type: Article

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 co-existence of both liquid and crystalline domains in the bilayer. Polymyxin B1 (PMB1), a potent antimicrobial peptide, is shown to increase order within the LPS 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 (CG) molecular dynamics (MD) 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.

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Submitted date: 16 February 2017
Accepted/In Press date: 1 March 2017
e-pub ahead of print date: 1 March 2017
Organisations: Chemistry, Computational Systems Chemistry

Identifiers

Local EPrints ID: 406199
URI: http://eprints.soton.ac.uk/id/eprint/406199
PURE UUID: ca5b576d-74be-4b48-80d9-23c75b39dcad
ORCID for Syma Khalid: ORCID iD orcid.org/0000-0002-3694-5044

Catalogue record

Date deposited: 10 Mar 2017 10:42
Last modified: 07 Oct 2020 05:31

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Contributors

Author: Damien, Francis Jefferies
Author: Pin-Chia Hsu
Author: Syma Khalid ORCID iD

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