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

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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).