Free-energy determinants of alpha-helix insertion into lipid bilayers

Free energy change for insertion of charged, monolayer-protected nanoparticles into lipid bilayers.

Charged, monolayer-protected gold nanoparticles (AuNPs) with core diameters smaller than 10 nm have recently emerged as a prominent class of nanomaterial for use in targeted drug delivery and biosensing. In particular, recent experimental studies showed that AuNPs protected by a binary mixture of purely hydrophobic and anionic, end-functionalized alkanethiol ligands were able to spontaneously p...

Molecular dynamics simulation of polymer insertion into lipid bilayers

Relatively short peptides, such as toxins and antimicrobial-peptides, are known to insert themselves into cell membranes. On the basis of simple bead-spring models for the membrane lipids, the peptide, and water, detailed processes of the peptide insertion is investigated by molecular dynamics simulation; our special concern is in the highly cooperative motions of membrane lipids and the peptid...

Polyglutamine expansion in huntingtin increases its insertion into lipid bilayers.

An expanded polyglutamine (Q) tract (>37Q) in huntingtin (htt) causes Huntington disease. Htt associates with membranes and polyglutamine expansion in htt may alter membrane function in Huntington disease through a mechanism that is not known. Here we used differential scanning calorimetry to examine the effects of polyQ expansion in htt on its insertion into lipid bilayers. We prepared synthet...

Modeling amyloid beta-peptide insertion into lipid bilayers.

Inspired by recent suggestions that the Alzheimer's amyloid beta peptide (Abeta) can insert into cell membranes and form harmful ion channels, we model insertion of the 40- and 42-residue forms of the peptide into cell membranes using a Monte Carlo code which is specific at the amino acid level. We examine insertion of the regular Abeta peptide as well as mutants causing familial Alzheimer's di...

Running Title: Energetics of Peptide-Membrane Systems Free Energy Determinants of Peptide Association with Lipid Bilayers