Our research addresses the theoretical description of biological systems. We use high performance computing and sophisticated numerical methods to resolve the motion of each atom in the systems. This allows us to develop a detailed understanding of physiological processes at the molecular level.
One particularly exciting example is ribonucleic acid (RNA), a topic that has received scientific attention since the beginning of the COVID-19 pandemic. Here, our research focuses on the question how metal ions influence the structure and function of RNA or how mRNA can be transported efficiently by lipid nanoparticles.
Selected research projects
Metal cations in charge of RNA
Metal cations are indispensable for RNA folding and function, two interlinked and vitally important physiological processes. State-of-the-art simulation techniques and consistent modeling allow us to provide a comprehensive view of cation-RNA interactions in systems ranging from basic structural motifs to large, biologically relevant, and catalytically active RNA macromolecules.
Artificial intelligence and smart sampling resolve molecular mechanisms in biological systems
Resolving the molecular mechanism by which metal ion influence biomolecules is challenging. To solve this problem, we use smart sampling techniques such as transition path sampling and deep learning to recognize the relevant patterns and to make robust predictions.
Accurate force fields for metal ions
Metal ions are essential in many vital processes. Our aim is to develop accurate, atomistic models that closely match a broad range of experimental properties including the interactions with biomolecules. This allows us to resolve the role of cations such as Magnesium in biological processes at the molecular level.
RNA G-quadruplex folding - a multi-pathway process
Using coarse-grained simulations, we have resolved the folding pathways of an RNA G-quadruplex. Our results provide detailed insights into the molecular steps and contribute to a deeper understanding of these important regulatory RNA structures.