Numerische Modellierung von Struktur und Eigenschaften polyphiler Moleküle in Lipidmembranen

脂膜中亲多分子的结构和性质的数值模拟

• 批准号: 236583888
• 负责人: Professor Dr. Daniel Sebastiani
• 金额: --
• 依托单位: Arbeitsbereich Physikalische und Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Research Units
• 财政年份: 2013
• 资助国家: 德国
• 起止时间: 2012-12-31 至 2015-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/236583888?language=en
• 关键词: Numerische; Modellierung; von; Struktur; und

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.

将研究几种类型的多芯片分子与磷脂双层膜相互作用。除了亲水和疏水部分外，分子还应含有荧光片段。这些分子将由在其他副投影中进行合成和研究的线性，X和T形的多态子组成。对于线性和X形分子，这些分子内部和穿过磷脂膜的簇的方向将引起人们的关注，而T形多态料将在二维膜片段的框架中进行模拟，预计它们将在稳定的情况下稳定在那里。除了这些两组细分系统的形态上层建筑外，还将特别关注荧光基团的功能和定位。分子动力学模拟的目的是了解这些系统中控制超分子自身组织的结构驱动力，同时也阐明多芯片分子（尤其是荧光段）改变了膜的性质。一方面，这与荧光膜部分与极性膜水界面的相互作用有关，另一方面，它以膜作为实体的特性为目标，鉴于脂质分子的迁移率和扩散性能以及膜相对于水分子的渗透性的迁移性和扩散性。分子动力学模拟的结果将与NMR和显微镜项目的实验数据进行比较，以验证模拟的输出，但也可以在分子水平上解释实验结果。