Development of coarse grained simulation models to study structure formation and self assembly in peptide systems

点击翻译按钮获取中文摘要

Many peptidesystems exhibit self assembly and formation of nanostructures and are of great interest for biomedical as well as materials science applications. Computersimulations can be used to get a better understanding of the mechanisms of these aggregation processes and the hierarchichal structure formation from the atomistic to the mesoscale. The necessary length and timescales are not accessible to classical atomistic simulations, one needs coarse grainedmodels.In order to link the results obtained by coarse grained computer simulations to real (bio)molecular systems, the coarse grained models need to be intimately linked to the underlying atomistic description – in a multiscale ansatz. In the field of synthetic polymeric systems, a coarse graining methodology has been developed, where the coarse grained model is systematically parametrized to reproduce structural properties of the atomistic structure of the system – ideally suited for multiscale simulation purposes. Aim of the proposed project is to extend this structure-based coarse graining methodology to the development of coarse grained models for molecular dynamics simulations of biomolecules, more specifically peptides, in order to investigate self assembly and structure formation of biological and biologically inspired (peptide) materials.