膜
抗菌肽
双层
肽
抗菌剂
分子动力学
化学
生物物理学
二价
多粘菌素
脂多糖
相(物质)
多粘菌素B
化学物理
生物化学
抗生素
计算化学
有机化学
生物
内分泌学
作者
Damien Jefferies,Pin-Chia Hsu,Syma Khalid
出处
期刊:Biochemistry
[American Chemical Society]
日期:2017-03-07
卷期号:56 (11): 1672-1679
被引量:35
标识
DOI:10.1021/acs.biochem.6b01063
摘要
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.
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