PharmaCampus Münster

MDPath: Unraveling Allosteric Communication Paths of Drug Targets through Molecular Dynamics Simulations Understanding allosteric communication in proteins remains a critical challenge for structure-based, rational drug design. We present MDPath, a Python toolkit for analyzing allosteric communication paths in molecular dynamics simulations using NMI-based analysis. We demonstrate MDPath’s ability to identify both established and novel GPCR allosteric mechanisms using the β2-adrenoceptor, adenosine A2A receptor, and μ-opioid receptor as model systems. The toolkit reveals ligand-specific allosteric effects in β2-adrenoceptor and MOR, illustrating how protein–ligand interactions drive conformational changes. Analysis of ABL1 kinase in complex with allosteric and orthosteric inhibitors demonstrates the broader applicability of the approach. Ultimately, MDPath provides an open-source framework for mapping allosteric communication within proteins, advancing structure-based drug design (https://github.com/wolberlab/mdpath).

Here, we present MDPath, a novel tool to study allosteric communication pathways within protein structures:
Unraveling Allosteric Communication Paths of Drug Targets through Molecular Dynamics Simulations.
pubs.acs.org/doi/10.1021/...

02.10.2025 16:00 — 👍 2    🔁 2    💬 0    📌 0

Privat-Dozentin Silke Cameron übergibt im Welfenschloss Hann. Münden den Innovationspreis der Gesellschaft für Phytotherapie an Professor Doktor Thomas Schmidt. Copyright: IPBP.

Congratulations to Thomas Schmidt @pharmacampus-ms.bsky.social on receiving the Innovation Award of the "Gesellschaft für Phytotherapie e. V." for his outstanding research @uni-muenster.de on using topical arnica tincture to treat cutaneous leishmaniasis. Publication: doi.org/10.1371/jour...

02.10.2025 08:06 — 👍 4    🔁 2    💬 0    📌 0

On April 29, the University of Münster’s PharmaCampus hosted the formal farewell ceremony for pharmacy graduates who successfully passed the Second Pharmaceutical Examination. uni.ms/f9ms1

08.05.2025 12:36 — 👍 3    🔁 0    💬 0    📌 0

The Medicinal Chemistry Section of the German Chemical Society awards the 2025 Medicinal/Pharmaceutical Chemistry Doctoral Prize to Dr Wenxin Felix Zhu.
In his doctoral thesis, Dr Zhu established the potassium channel Slack as a new drug target.

Congratulations to Dr Wenxin Felix Zhu!

08.05.2025 12:34 — 👍 3    🔁 0    💬 0    📌 0

At this year's ‘Frontiers in Medicinal Chemistry’ conference, Dr Dmitrii Kalinin was awarded the 2025 Innovation Award for Medicinal/Pharmaceutical Chemistry.

Congratulations to Dr. Dmitrii Kalinin!

08.05.2025 12:31 — 👍 3    🔁 0    💬 0    📌 0

DPhG hybrid - Morbus Parkinson im aktuellen Licht – von der Diagnostik zur Therapie

The next DPhG-lecture tomorrow will focus on current developments for Morbus Parkinson.
Prof. Dr. Holger Stark from @hhu.bsky.social will talk about recent aspects of diagnosis and treatment.
Join us at PharmaCampus (Corrensstr., big lecture hall, 18:15) or online: uni.ms/tn0q7

20.01.2025 12:14 — 👍 6    🔁 3    💬 0    📌 0