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

许多肽系统表现出自组装和纳米结构的形成，在生物医学和材料科学应用中具有很大的兴趣。计算机模拟可以用来更好地理解这些聚集过程的机制和从原子尺度到中尺度的层次结构形成。经典的原子模拟无法获得必要的长度和时间尺度，需要粗粒度模型。为了将粗粒度计算机模拟得到的结果与真实的（生物）分子系统联系起来，粗粒度模型需要在多尺度ansatz中与底层原子描述紧密联系起来。在合成聚合物系统领域，一种粗粒度方法已经被开发出来，其中粗粒度模型被系统地参数化以再现系统的原子结构的结构特性-非常适合于多尺度模拟目的。该项目的目的是将这种基于结构的粗粒度方法扩展到生物分子（特别是肽）分子动力学模拟的粗粒度模型的开发，以研究生物和生物启发（肽）材料的自组装和结构形成。

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.