Molecular modeling of lipid membrane curvature induction by a peptide: more than simply shape.

ABSTRACT: Molecular dynamics simulations of an amphipathic helix embedded in a lipid bilayer indicate that it will induce substantial positive curvature (e.g., a tube of diameter 20 nm at 16% surface coverage). The induction is twice that of a continuum model prediction that only considers the shape of the inclusion. The discrepancy is explained in terms of the additional presence of specific interactions described only by the molecular model. The conclusion that molecular shape alone is insufficient to quantitatively model curvature is supported by contrasting molecular and continuum models of lipids with large and small headgroups (choline and ethanolamine, respectively), and of the removal of a lipid tail (modeling a lyso-lipid). For the molecular model, curvature propensity is analyzed by comput

SUBMITTER: Sodt AJ 

PROVIDER: S-EPMC4017297 | biostudies-literature | 2014 May

REPOSITORIES: biostudies-literature