Search results for "anchoring"
showing 5 items of 35 documents
Surface anchoring on liquid crystalline polymer brushes
2002
We present a Monte Carlo study of the surface anchoring of a nematic fluid on swollen layers of grafted liquid crystalline chain molecules. The liquid crystalline particles are modeled by soft repulsive ellipsoids, and the chains are made of the same particles. An appropriately modified version of the configurational bias Monte Carlo algorithm is introduced, which removes and redistributes chain bonds rather than whole monomers. With this algorithm, a wide range of grafting densities could be studied. The substrate is chosen such that it favors a planar orientation (parallel to the surface). Depending on the grafting density, we find three anchoring regimes: planar, tilted, and perpendicula…
From Hydrophobic Matching to Interfacial Tuning: New Ideas for the Mutual Adaptation Between Membranes and Peptides
2009
It is widely accepted that membrane proteins and lipid bilayers are complementary in terms of the distribution in space of their hydrophobic and polar regions. Similarly, it is also accepted that the hydrophobic parts of the protein and the membrane must adapt to each other. Classically these ideas are rationalized under the concept of hydrophobic matching, which predicts a number of possible mechanisms by which proteins can vary their effective hydrophobic length, or membranes can change their hydrophobic thickness. Such effects have been studied in detail for simplified systems, like transmembrane peptides or protein fragments, which generally show that optimizing peptide orientation is t…
The dynamic orientation of membrane-bound peptides: bridging simulations and experiments.
2007
AbstractThe 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-evolvi…
Monte Carlo simulations of chain dynamics in polymer brushes
1994
The bond-fluctuation model of polymer chains has been used to study layers of end-grafted polymers anchoring at repulsive walls for a broad range of chain length, grafting densities and solvent quality. The dynamics of monomers and associated relaxation times are investigated and interpreted by phenomenological theories and scaling arguments. The case is also considered where a chain is cut off from its anchor point and the chain is subsequently expelled from the brush. Both the velocity with which the chain leaves the brush and the associated conformational changes (chain contraction etc.) are analysed and interpreted in terms of recent theoretical concepts.