Life Sciences - Groups

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


29.03.2021 — The eagarly awaited and completely reparametrized version of the coarse-grained force field Martini 3 is now published after countless iterations of optimizations. The publication entitled "Martini 3: A General Purpose Force Field for Coarse-Grained Molecular Dynamics" is published in Nature Methods. All details and the vast collection of test systems are discussed in the 116 (!) pages of supporting information. The force field parameters can be downloaded here.

18.03.2021 — Starting from sulfonamide inhibitors, we developed two light-switchable inhibitors in collaboration with researchers at the University of Groningen and the University Medical Center Groningen. You can read more about it in our publication "Biaryl Sulfonamides as cisoid Azosteres for Photopharmacology" published in Chemical Communications.

03.03.2021 — The Thallmair Group is one of the four young research groups established at the FIAS within the CMMS project in 2020. If you would like to know more about the four groups, please enjoy our short movie. It was prepared in the framework of the "Giersch - Summerschool & International Conference".

05.02.2021 — We offer a PhD position in "Microscopic Modeling of Protein-Drug Binding" and look forward to receiving your application before 28.02.2021. More information is provided in the job advertisement.

27.01.2021 — The editors of Nature Communications feature our article "Protein-ligand binding with the coarse-grained Martini model" in the Editor's Highlights on the topic "Structural biology, biochemistry and biophysics". Thanks and congratulations to all coauthors from Groningen, Lugano, Lyon and Chicago!

01.01.2021 — The Thallmair Group wishes a Happy New Year!

10.12.2020 — It has been a while since Sebastian Thallmair worked experimentally in a chemistry lab. Some of his work on synthesis and characterization of Fe(II) spin-crossover complexes appeared now in the Journal of Inorganic and General Chemistry.