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

News

14.01.2025 — The results of our publication "GPCR Surface Creates a Favorable Pathway for Membrane Permeation of Drug Molecules" were discussed in today's edition of the Frankfurter Allgemeine Zeitung. The article is entitled "Ein Türöffner für Medikamente". Great news!

10.01.2025 — In collaboration with researchers in Canada, we elucidated the relationship between the structure and function of a membrane-binding protein from potatoes. The results could help in the development of new proteins for plant biotechnology and plant protection. You can read more about this in our publication entitled “Elucidating the structure and function of a membrane-active plant protein domain using in silico mutagenesis” in the journal Biochimica et Biophysica Acta (BBA) - Biomembranes. Many thanks to Lennie Cheung and Rickey Yada for the great collaboration!

09.01.2025 — In the News-Article "How drugs cross membranes more easily", we summarized the results of Cristinas paper for a broader audience and explain, how FIAS computer simulations show the path into cells for pharmaceutical compounds. We appreciate your interest in our research!

01.01.2025 — The Thallmair Group wishes a Happy New Year and looks forward to great collaborations, exciting research results, and interesting conferences!

Members

Francesco Carnovale

Francesco Carnovale

Visiting Scientist

Office: 0|400 (FIAS)
Phone: +49 69 798 47662

Saara Lautala

Saara Lautala

Postdoc

Office: 2|202 (FIAS)
Phone: +496979847621

Thilo Duve

Thilo Duve

PhD Student

Office: 0|300 (FIAS)
Phone: +49 69 798 47665

Cristina Gil Herrero

Cristina Gil Herrero

PhD Student

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

Charlie Müller

Bachelor Student

Office: 0|300 (FIAS)
Phone: +49 69 798 47665

Former Members