From support and training to which features we should develop in our core software, your views are valuable to us 💎. Our annual survey gives you the opportunity to provide us with all-round feedback. Please fill in the BioExcel 2025 survey ➡️

Zuzana Janáčková is studying for her Ph.D. at the Institute of Organic Chemistry and Biochemistry in Prague, Czech Republic. She will talk about "Oligoarginine peptides bind preferentially to concave phospholipid membranes and induce membrane multilamellarity".

Gesa Freimann is studying for her Ph.D. at the Max Planck Institute for Biology in Tübingen, Germany. She will talk about "Molecular Dynamics Simulations of Af1503 – A Model Protein for Transmembrane Signaling".

Jan van Elteren is studying for his Ph.D. at the National Institute of Chemistry and the Faculty of Pharmacy in Ljubljana, Slovenia. He will talk about "Investigating catalytic inhibition of full-length topoisomerase IIA through all-atom molecular simulations".

📢Our next webinar is a special edition featuring the BioExcel Summer School 2025 poster prize winners. 🗓️Join us on 23 September at 15:00 CET.✍️Registration and further information ➡️ Find out more about our speakers and their research.

🤝Our collaboration with other leading EU #HPC Centres of Excellence has resulted a white paper providing guidance and best practices for CoEs aiming to build their #innovation and #commercialisation capabilities. Read more: DOI:

👏 Congratulations to the Summer School 2025 poster prize winners!. 🏆 Zuzana Janáčková.🏆 Jan van Elteren.🏆 Gesa Laura Freimann. Join us for a special edition webinar where they will present their work. 🗓️ 23 September 2025, 15:00 CET

Today was the last day of our Summer School on Biomolecular Simulations 2025 ☀ 🏖. Finishing off with an introduction to QM/MM by Emiliano Ippoliti and a 'careers session' for all participants. Thank you to everyone for a great event 👋

If you are interested in collaborating with industry and applying your molecular simulation and computational chemistry skills to drug discovery 💊 💉 check out these positions in the group of @zoecournia in Athens. #jobs #compchem #drugdiscovery #pharma #molecularsimulation.

During the afternoon session we were joined online by Sergey Ovchinnikov who gave some invaluable insights into #alphafold. Sergey talked about AlphaFold3 and its limitations. If you are looking for alternatives, check out ColabFold ➡ @sokrypton

As more scientific journals are starting to require reproducibility before publication BioBB can become invaluable. Check out our #webinar on BioBB and #FAIR workflows ➡

The tutorial uses #GROMACS as the simulation engine. Find this and other #workflow examples here ➡ #BioBB enables automated system preparation, simulation and analysis, making your workflows and environment reproducible and #FAIR.

Day 4 of the Summer School 2025 was about workflows and protein structure prediction. Adam Hospital introduced BioExcel Building Blocks (#BioBB) and followed up with a hands-on #tutorial on how to perform protein-ligand complex Molecular Dynamics in Jupyter notebooks using BioBB

@sudarshanb259 gave an intro to free energy calculations followed by a #tutorial on using #pmx and #GROMACS to set up a ligand-binding relative free energy calculation study. Access the tutorial ➡ and a #webinar on the topic ➡ 📹

This was illustrated during the hands-on session on calculating the potential of mean force (PMF) along a reaction coordinate using the AWH method in #GROMACS. Find the #tutorial here ➡ and our #webinar on its application ➡ 📽️

Day 3 of the Summer School is about enhanced sampling and free energy calculations⚡️. Berk Hess introduced the AWH method implemented in #GROMACS and illustrated its application to alchemical transformations where the main challenge is to define a good reaction coordinate

@AttilioVargiu An engaging tutorial by Attilio, Giuliano Malloci and Mohd Athar enabled participants to test the #EDESmethod for enhanced sampling ➡

@AttilioVargiu gave an in-depth lecture on biomolecular recognition and enhanced sampling methods, covering techniques like Replica Exchange MD, Metadynamics, Accelerated MD, Targeted MD, and more, illustrated with multiple case studies

Anna Kravchenko took participants through the HADDOCK3 tutorial for antibody-antigen modeling. This tutorial and other useful learnings including how to carry out antibody-antigen structure prediction from sequence using #alphafold can be found here ➡

Day 2 of the Summer School is about molecular recognition and docking 🤝. @amjjbonvin introduces #HADDOCK to predict interactions between: proteins, nucleic acids, glycans and small molecules. For further flexibility and customisation check out HADDOCK3 ➡️