Intra- and intermolecular structure formation in the presence of specific interactions (A07)

在这个理论项目中，研究了合成和生物来源的不同聚合物中的有序过程。使用随机近似蒙特卡罗（SAMC）模拟，我们要解决的限制表面的约束下，有和没有外延和不同的吸引力强度的长链烷烃链的有序转变。利用分子动力学模拟，我们将研究聚乙烯，聚（环氧乙烷）和聚（ε-己内酯）的籽晶从熔体中的生长。在我们对肽的研究中，我们将使用SAMC模拟来研究聚谷氨酰胺、Aβ1-40和甲状旁腺激素（PTH 1 -40）的淀粉样蛋白形成片段的二聚化行为，以及可能的早期纤维生长。

In this theoretical project ordering processes in different polymers of synthetic and biological origin are studied. Using Stochastic Approximation Monte Carlo (SAMC) simulations, we want to address the ordering transition of long alkane chains under the constraint of confining surfaces with and without epitaxy and with different attraction strengths. Using Molecular Dynamics simulations, we will study growth of seeded crystals of polyethylen, poly(ethylene oxide) and poly(ε-caprolactone) from the melt. In our work on peptides we will use SAMC simulations to study the dimerization behavior and, where possible early fibril growth of poly-glutamine, of Aβ1-40 and of an amyloid forming segment of the parathyroid hormone (PTH1-40).