Peter Group

Theoretical and Computer-Aided Chemistry

We want to go beyond computer simulations that show us only a single level of resolution. That’s why we combine multiple simulation models to produce a meaningful overall picture.
Prof. Dr. Christine Peter

A Question of Resolution

The computer simulation of chemical or biological processes is a question of resolution. Take the folding and aggregation of proteins, for example: on the one hand, we want to precisely understand processes and mechanisms in atomic resolution. On the other hand, we don’t want to lose sight of the macroscopic process as a whole. Computer simulations in principle allow us to observe individual atoms, but typical computing power is limited to a few million atoms, and a time scale of microseconds – not enough for many biological or biomaterials systems.

Prof. Christine Peter develops models for the computer simulation of just such situations – by offering a “coarse grained” perspective, which combines atoms into groups. To achieve this, she links models at different levels of resolution to create one multi-scale simulation model. “This enables us to access complex systems where it is necessary to understand both microscopic properties and macroscopic processes,” explains Christine Peter. The computer models are used to examine biological and material science systems, as well as to support the analysis of experimental, e.g. spectroscopic, data.