A multiscale simulation study of carbon nanotube interactions with designed amphiphilic peptide helices.

The dispersion and manipulation of carbon nanotubes (CNTs) are of great importance if we are to utilise the unique properties of CNTs in a range of biological, electrical and mechanical applications. Recently, a designed amphiphilic peptide helix termed nano-1 has been shown to solubilise CNTs in aqueous solution. Furthermore, the peptide is capable of assembling these coated tubes into fibres.

The interaction of C60 and its derivatives with a lipid bilayer via molecular dynamics simulations.

Coarse-grained molecular dynamics simulations have been used to explore the interactions of C(60) and its derivatives with lipid bilayers. Pristine C(60) partitions into the bilayer core, whilst C(60)(OH)(20) experiences a central energetic barrier to permeation across the bilayer. For intermediate levels of derivatization, e.

Helix dynamics in a membrane transport protein: comparative simulations of the glycerol-3-phosphate transporter and its constituent helices.

The glycerol-3-phosphate transporter (GlpT) is a member of the major facilitator superfamily (MFS). GlpT is an organic phosphate/inorganic phosphate antiporter. It shares a similar fold with other MFS transporters (e.

Asymmetric stability among the transmembrane helices of lactose permease.

Combining structure determinations from nuclear magnetic resonance (NMR) data and molecular dynamics simulations (MD) under the same environmental conditions revealed a startling asymmetry in the intrinsic conformational stability of secondary structure in the transmembrane domain of lactose permease (LacY). Eleven fragments, corresponding to transmembrane segments (TMs) of LacY, were synthesized, and their secondary structure in solution was determined by NMR. Eight of the TMs contained significant regions of helical structure.