Molecular dynamics simulations of toroidal pores formed by antimicrobial peptides

Sengupta, D., Leontiadou, H., Mark, A. E. and Marrink, S. J. (2007). Molecular dynamics simulations of toroidal pores formed by antimicrobial peptides. In: Biophysical Journal: Annual Meeting Abstracts Issues. Biophysical Society 51st Annual Meeting, Bethesda, MA, (545A-545A). 3-7 March 2007.

Author Sengupta, D.
Leontiadou, H.
Mark, A. E.
Marrink, S. J.
Title of paper Molecular dynamics simulations of toroidal pores formed by antimicrobial peptides
Conference name Biophysical Society 51st Annual Meeting
Conference location Bethesda, MA
Conference dates 3-7 March 2007
Proceedings title Biophysical Journal: Annual Meeting Abstracts Issues   Check publisher's open access policy
Journal name Biophysical Journal   Check publisher's open access policy
Place of Publication Bethesda, USA
Publisher Cell Press
Publication Year 2007
Year available 2007
Sub-type Published abstract
Open Access Status Not yet assessed
ISSN 0006-3495
Issue Supplement
Start page 545A
End page 545A
Total pages 1
Language eng
Abstract/Summary The mechanism of action of antimicrobial peptides (AMPs) has been investigated using MD simulations. The interaction of three AMPs, magainin, melittin and defensin with model phopholipid bilayers has been simulated. The peptides are seen to interact with the phosphate moieties and induce large fluctuation in the position of these moieties along the membrane normal. Subsequently, nanometer-sized toroidal pores formed spontaneously in the membranes, the lipid molecules bending inwards to line the water channel. The peptides did not insert fully into the pore and the maximum in the density profile was at the head-group region. In all cases, peptide aggregation was found to be crucial to induce pore formation, though the number of peptides required varied for the different AMPs. No large changes were observed, prior to pore formation, in the bilayer properties such as thickness, area-per-lipid and order parameters. The study allows a detailed understanding of the action of AMPs.
Subjects 0299 Other Physical Sciences
Keyword Biophysics
Antimicrobial peptides
Toroidal pores
Molecular dynamics simulations
Q-Index Code EX
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Conference Paper
Sub-type: Published abstract
Collections: Excellence in Research Australia (ERA) - Collection
School of Chemistry and Molecular Biosciences
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Created: Tue, 19 Feb 2008, 02:12:34 EST