2005
DOI: 10.1021/jp050162n
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Molecular Dynamics Simulations of the Helical Antimicrobial Peptide Ovispirin-1 in a Zwitterionic Dodecylphosphocholine Micelle:  Insights into Host-Cell Toxicity

Abstract: We have carried out a 40-ns all-atom molecular dynamics simulation of the helical antimicrobial peptide ovispirin-1 (OVIS) in a zwitterionic diphosphocholine (DPC) micelle. The DPC micelle serves as an economical and effective model for a cellular membrane owing to the presence of a choline headgroup, which resembles those of membrane phospholipids. OVIS, which was initially placed along a micelle diameter, diffuses out to the water-DPC interface, and the simulation stabilizes to an interface-bound steady stat… Show more

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Cited by 29 publications
(38 citation statements)
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“…The peptide helix lies parallel to the interface. We have recently reported simulations of the OVIS peptide in DPC with a different starting conformation where the peptide was placed along a micellar diameter [24]. The final binding conformation of OVIS obtained in that simulation is the same as that obtained in the current simulation.…”
Section: Peptide Locationsupporting
confidence: 54%
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“…The peptide helix lies parallel to the interface. We have recently reported simulations of the OVIS peptide in DPC with a different starting conformation where the peptide was placed along a micellar diameter [24]. The final binding conformation of OVIS obtained in that simulation is the same as that obtained in the current simulation.…”
Section: Peptide Locationsupporting
confidence: 54%
“…Although simulations of peptides in DPC [16,23,38] and SDS [1,4,24,25,40,41] micelles have been carried out in the past, the current study focuses on the larger context of secondary structure induction near membrane interfaces, and the remarkable influence this has on the toxicity of antimicrobial peptides. It is also one of the most computationally intensive studies that we are aware of, with more than 200 ns of combined molecular dynamics simulations.…”
Section: Discussionmentioning
confidence: 99%
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“…Recently, CG simulations of whole vesicles became feasible, and allowed studies on the effect of membrane curvature on the activity of the maculatin peptide [85]. From a computational point of view, an attractive alternative to bilayers is represented by micelles, which are computationally less demanding and are also often used in NMR experiments [86,87]. However, it is debatable whether they represent a good model of bilayer membranes [50].…”
Section: Membrane Modelsmentioning
confidence: 99%
“…32,33 We detail here the simulation method used, present the results, and discuss the hypotheses we can generate about the activity and toxicity of protegrin-1.…”
Section: Introductionmentioning
confidence: 99%