The dynamic orientation of membrane-bound peptides: bridging simulations and experiments.

ABSTRACT: The structural organization in a peptide/membrane supramolecular complex is best described by knowledge of the peptide orientation plus its time-dependent and spatial fluctuations. The static orientation, defined by the peptide tilt and a rotation about its molecular axis, is accessible through a number of spectroscopic methods. However, peptide dynamics, although relevant to understand the functionality of these systems, remains largely unexplored. Here, we describe the orientation and dynamics of Trp-flanked and Lys-flanked hydrophobic peptides in a lipid bilayer from molecular dynamics simulations. A novel view is revealed, where collective nontrivial distributions of time-evolving and ensemble peptide orientations closely represent the systems as studied experimentally. Such global dis

SUBMITTER: Esteban-Martin S 

PROVIDER: S-EPMC2098706 | biostudies-literature | 2007 Dec

REPOSITORIES: biostudies-literature