Dr Konstantin Roeder

Research summary

The Roeder group studies biomolecules using various simulation techniques to explore the underlying energy landscape, which describes structural, thermodynamic and kinetic properties. Recent collaborative work has applied these tools to molecular systems relevant to virology, immunology and synthetic chemistry.

There are two focus areas, which are central for most of our projects:

i) We investigate the structural polymorphism of non-coding RNAs and how their dynamic structural ensembles lead to function.

ii) We study the impact of perturbations such as mutations or environmental changes on the energy landscape and biomolecular structure.

We also develop new tools, including work on new sampling schemes, coarse-grained models and the use of ML tools within physics-based simulation schemes.

Keywords

Biomolecular simulations

Energy landscape explorations

Enhanced sampling

Statistical mechanics

Method development for sampling dynamic systems