Peptide nanopores and lipid bilayers: interactions by coarse-grained molecular-dynamics simulations.

ABSTRACT: A set of 49 protein nanopore-lipid bilayer systems was explored by means of coarse-grained molecular-dynamics simulations to study the interactions between nanopores and the lipid bilayers in which they are embedded. The seven nanopore species investigated represent the two main structural classes of membrane proteins (alpha-helical and beta-barrel), and the seven different bilayer systems range in thickness from approximately 28 to approximately 43 A. The study focuses on the local effects of hydrophobic mismatch between the nanopore and the lipid bilayer. The effects of nanopore insertion on lipid bilayer thickness, the dependence between hydrophobic thickness and the observed nanopore tilt angle, and the local distribution of lipid types around a nanopore in mixed-lipid bilayers are all

SUBMITTER: Klingelhoefer JW 

PROVIDER: S-EPMC2711413 | biostudies-literature | 2009 May

REPOSITORIES: biostudies-literature