Journal
LANGMUIR
Volume 28, Issue 42, Pages 14849-14854Publisher
AMER CHEMICAL SOC
DOI: 10.1021/la303158c
Keywords
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Funding
- Defense Threat Reduction Agency [W911NF07-1-0079, HDTRA1-08-1-0053]
- NSMS program through the National Science Foundation Research Experience for Undergraduates (REU)
- NSMS program through a U.S. Department of Education GAANN award
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1263387, 1005217] Funding Source: National Science Foundation
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A novel class of phenylene ethynylene polyelectrolyte oligomers (OPEs) has been found to be effective biocidal agents against a Variety of pathogens. The mechanism of attack is not yet fully understood. Recent studies have shown that OPEs cause catastrophic damage to large unilamellar vesicles. This study uses classical molecular dynamics (MD) simulations to understand how OPEs interact with model lipid bilayers. All-atom molecular dynamics simulations show that aggregates of OPEs inserted into the membrane cause significant structural damage and create a channel, or pore, that allows significant leakage of water through the membrane on the 0.1 mu s time scale.
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