Numerische Modellierung von Struktur und Eigenschaften polyphiler Moleküle in Lipidmembranen

将研究几种类型的多亲分子与磷脂双层膜的相互作用。除亲水和疏水部分外，分子还应含有亲氟链段。这些分子将由在其他子项目中合成和研究的线形、X形和T形多聚体组成。对于线形和X形分子，这些分子在磷脂膜内和跨膜的取向将是有意义的，而T形多聚体将在二维膜段的框架内模拟，在那里它们有望稳定双细胞结构。除了这两组分体系的形态超结构外，还将特别关注亲氟基团的功能和定位。分子动力学模拟的目的是为了了解控制这些体系中超分子自组织过程的结构驱动力，也是为了阐明多亲分子(特别是氟化链段)如何改变膜的性质。一方面，这与亲氟部分与膜-水界面的相互作用有关，另一方面，鉴于脂分子的流动性和扩散特性以及膜相对于水分子的渗透性，它针对作为一个整体的膜的性质。分子动力学模拟的结果将与来自核磁共振和显微镜项目的实验数据进行比较，以验证模拟的输出，也为了在分子水平上解释实验结果。

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.