Research

The research of our group focuses on the development of methods and software for classical molecular dynamics (MD) simulations and cheminformatics, and their application to biological and chemical questions.

The dynamics and structure of biomolecules such as proteins, DNA, lipids or carbohydrates can be studied at the atomic level using MD computer simulations. The insight gained through such simulations may explain experimental results and complement experimental studies, and in some cases even suggest and predict experimental results. MD simulations are a numerical solution of Newton's equations of motion, thus generating a time series of configurations of a system that allows the study of dynamic processes. The time series can also be viewed as a statistical-mechanical ensemble of configurations which gives access to the thermodynamic properties of a system. The aim of studying biomolecular systems of ever growing complexity and size with increasing accuracy necessitates a constant development and advancement of methodology.

In cheminformatics, the focus lies on small organic molecules, their conformational flexibility and interactions with the target protein. Robust and computationally efficient methods are needed to extract knowledge from large data sets to guide the development of new active compounds.