Peptide-induced membrane curvature in edge-stabilized open bilayers: a theoretical and molecular dynamics study.
Pannuzzo M, Raudino A, Böckmann R (2014)
Publication Status: Published
Publication Type: Journal article, Original article
Publication year: 2014
Journal
Book Volume: 141
Pages Range: 024901
Volume: 141
Issue: 2
Journal Issue: 2
DOI: 10.1063/1.4885340
Abstract
Peptide- or protein-induced curvatures of lipid membranes may be studied in molecular dynamics (MD) simulations. In these, membranes are usually modeled as infinitely extended bilayers by using periodic boundary conditions. However, the enforced periodicity results in an underestimation of the bending power of peptides, unless the patch size is much larger than the induced curvature radii. In this letter, we propose a novel approach to evaluate the bending power of a given distribution and/or density of peptides based on the use of flat open-edged lipid patches. To ensure long-lived metastable structures, the patch rim is stabilized in MD simulations by a local enrichment with short-chain lipids. By combining the theory of continuum elastic media with MD simulations, we prove that open-edged patches evolve from a planar state to a closed vesicle, with a transition rate that strongly depends on the concentration of lipid soluble peptides. For close-to-critical values for the patch size and edge energy, the response to even small changes in peptide concentration adopts a transition-like behavior (buckling instability). The usage of open-edged membrane patches amplifies the bending power of peptides, thereby enabling the analysis of the structural properties of membrane-peptide systems. We applied the presented method to investigate the curvature induced by aggregating β -amyloid peptides, unraveling a strong sensitivity of membrane deformation to the peptide concentration.
Authors with CRIS profile
Martina Pannuzzo
Professur für Computational Biology
Rainer Böckmann
Professur für Computational Biology
Related research project(s)
Involved external institutions
Italy (IT)How to cite
APA:
Pannuzzo, M., Raudino, A., & Böckmann, R. (2014). Peptide-induced membrane curvature in edge-stabilized open bilayers: a theoretical and molecular dynamics study. Journal of Chemical Physics, 141(2), 024901. https://doi.org/10.1063/1.4885340
MLA:
Pannuzzo, Martina, Antonio Raudino, and Rainer Böckmann. "Peptide-induced membrane curvature in edge-stabilized open bilayers: a theoretical and molecular dynamics study." Journal of Chemical Physics 141.2 (2014): 024901.
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