Commun. Comput. Phys., 11 (2012), pp. 709-725.

How the Antimicrobial Peptides Kill Bacteria: Computational Physics Insights

Licui Chen 1, Lianghui Gao 1*, Weihai Fang 1, Leonardo Golubovic 2

1 College of Chemistry, Beijing Normal University, Beijing 100875, China.
2 Physics Department, West Virginia University, Morgantown, West Virginia 26506-6315, USA.

Received 7 December 2010; Accepted (in revised version) 24 May 2011
Available online 28 October 2011


In the present article, coarse grained Dissipative Particle Dynamics simulation with implementation of electrostatic interactions is developed in constant pressure and surface tension ensemble to elucidate how the antimicrobial peptide molecules affect bilayer cell membrane structure and kill bacteria. We find that peptides with different chemical-physical properties exhibit different membrane obstructing mechanisms. Peptide molecules can destroy vital functions of the affected bacteria by translocating across their membranes via worm-holes, or by associating with membrane lipids to form hydrophilic cores trapped inside the hydrophobic domain of the membranes. In the latter model, the affected membranes are strongly buckled, in accord with very recent experimental observations [G. E. Fantner et al., Nat. Nanotech., 5 (2010), pp. 280-285].

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PACS: 87.15.-v, 82.70.Uv, 87.15.kt, 87.15.A-
Key words: Antimicrobial peptide, bilayer membrane, dissipative particle dynamics.

*Corresponding author.
Email: (L. Gao)

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