Life Sciences - Groups

Kassel-Schwiete Research Group: Development of Pharmacological Probes

Sebastian Thallmeier

Nowadays, computational modeling and theoretical methods are an important, indispensable aspect in life sciences aiming at more and more reliable modeling of more and more complex systems. Our group uses methods which work at different spatial and temporal resolution. For one thing, we apply quantum chemical methods which are based on the calculation of the wave function of the electron cloud around the classical nuclei. Secondly, we apply classical molecular dynamics with different resolutions. For the finer atomistic resolution, every atom is modeled as one particle. In contrast, atoms are grouped together in coarse-grained simulations. This simplifies the considered molecules and enables longer simulations of larger (bio)molecular systems. In general, more accurate methods require a larger computing effort. Thus, their application is limited to shorter processes and smaller systems.

The thematic focus of our group is in the fields of biophysics and medicinal chemistry. In particular, we are working on the development and characterization of pharmacological probes. Thereby, the investigation of the interactions between proteins and small molecules is crucial. Often, the small molecules interact only with one or a small group of proteins. Firstly, we aim at understanding why a molecule interacts strongly with certain proteins and not with others. Based thereon, we can alter the molecule in a defined way to strengthen the desired interaction. The goal is to develop molecules favorably interacting with specific proteins that play a role in diseases. The resulting pharmacologically active molecules can be experimentally synthesized, tested, and further improved. Thus, our research can contribute to the development of new medicines.

You can find further research topics, our scientific publications, as well as our engagement in public outreach on the pages Research and Publications. In the following, you can read the latest news from our group.

Fellow Detail

Research and Publications


03.01.2022 — At high-light conditions, photosynthetic organisms have to protect themselves against too much light energy. In collaboration with scientists from the Netherlands and Italy we discovered that the protein structure and lipid affinity changes during a known regulatory mechanism. You can read more about the NMR experiments and coarse-grained MD simulations in our recent publication in Biophysical Journal.

01.01.2022 — The Thallmair Group wishes a Happy New Year!

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Cristina Gil Herrero

Cristina Gil Herrero

PhD Student

Office: 0|301 (FIAS)
Phone: +49 69 798 47691

Former Members