Project Details
Projekt
Numerische Modellierung von Struktur und Eigenschaften polyphiler Moleküle in Lipidmembranen
Applicant
Professor Dr. Daniel Sebastiani
Subject Area
Physical Chemistry of Molecules, Liquids and Interfaces, Biophysical Chemistry
Term
from 2013 to 2016
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 80053741
Several types of polyphile molecules will be studied in interaction with phospholipid bilayer membranes. Besides hydrophilic and hydrophobic parts, the molecules shall contain fluorophilic segments. The molecules will consist of linear, X- and T-shaped polyphiles as synthesized and investigated in the other subprojects. For the linear and X-shaped molecules, the orientation of clusters of these molecules inside and across the phospholipid membranes will be of interest, while the T-shaped polyphiles will be simulated in the framework of twodimensional membrane segments, where they are expected to stabilize the bicellular structure. Besides the morphological superstructure of these two-componentsystems, a particular focus will be put on the function and localization of the fluorophile groups. The aim of the molecular dynamics simulations is to obtain an understanding of the structural driving forces that govern the supramolecular selforganization process in these systems, but also to elucidate the way in which the polyphile molecules (and in particular the fluorinated segments) modify the properties of the membrane as such. One the one hand, this is related to the interaction of the fluorophile parts with the polar membrane-water interface, and on the other hand, it targets the properties of the membrane as an entity, in view of the mobility and diffusion properties of the lipid molecules and the permeability of the membrane with respect to water molecules. The results of the molecular dynamics simulations will be compared with experimental data from NMR and microscopy projects, in order to verify the output of the simulations, but also in order to interpret the experimental findings on a molecular level.
DFG Programme
Research Units
