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的有序化过程。利用随机近似蒙特卡罗(SAMC)模拟方法，研究了在有外延和无外延以及具有不同吸引强度的约束表面条件下长链烷烃链的有序化转变。利用分子动力学模拟，我们将研究从熔体中生长聚乙烯、聚环氧乙烷和聚(ε-己内酯)的种子晶体。在我们对多肽的工作中，我们将使用SAMC模拟来研究聚谷氨酰胺的二聚化行为，并在可能的情况下研究聚谷氨酰胺1-40和甲状旁腺激素的淀粉样形成片段(β-40)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).