🧬 Explored molecular docking & MD simulations with penicillin binding to PBP2x — lots of stumbling through GROMACS but slowly piecing it together! 💊 Still much more to learn, but we’re getting there! 🔬#gromacs

https://www.kenkoonwong.com/blog/mdsim/

🚀 Tomorrow (08:55 CET) the 2026 Virtual Winter School on Computational Chemistry begins!
🧪 Five days of free talks, Single-Figure Presentations, round tables, and workshops by #Q-Chem and #GROMACS.
🏅 SFP submitters and GROMACS workshop participants receive certificates.

#CompChem #VWSCC

https://winterschool.cc/

❄️ **The Virtual Winter School on Computational Chemistry (#VWSCC) starts in one week!** ❄️

💻 The event is fully online and free of charge.
📊 Submit your **Single-Figure Presentation (SFP)** to earn a participation certificate,
🧪 enjoy workshops led by the #Q-Chem and #GROMACS teams,
🎓 and attend lectures by leading experts across different areas of computational chemistry.

⏰ SFP submission deadline: January 21st, 23:59 CET
🚀 Do not miss this opportunity!

🔗 More information and registration:
👉 https://winterschool.cc

❄️ **The Virtual Winter School on Computational Chemistry (#VWSCC) starts in one week!** ❄️

💻 The event is fully online and free of charge.
📊 Submit your **Single-Figure Presentation (SFP)** to earn a participation certificate,
🧪 enjoy workshops led by the #Q-Chem and #GROMACS teams,
🎓 and attend lectures by leading experts across different areas of computational chemistry.

⏰ SFP submission deadline: January 21st, 23:59 CET
🚀 Do not miss this opportunity!

🔗 More information and registration:
👉 https://winterschool.cc

Oh man. Ich weiß auch nicht, warum die Betreuung von Promovierenden so viel Spaß macht.

Aber das gemeinsame Brainstorming und Probleme lösen, das fetzt einfach total.

Hat alles voll die Sogwirkung. Und mit jedem Paper und weiteren Tool tut sich direkt ein neues Rabbit Hole auf. 😅😂🫣

Aktuell betreue ich eine Doktorandin, die Proteinsimulation macht.

#Gromacs #Alphafold #PyMOL

What's the best software in 2024 to setup a GROMACS workflow?

My beloved hacking stuff together with awk and bash I used to do 15 years ago during my PhD, I feel is slightly suboptimal.

#compchem #GROMACS

Every new day brings the opportunity to learn new things.
I would like to thanks to Gal Yosefi Cullari, Ronit Bitton and Hanna Rapaport for allowing me to take a part in the study of self-assembling of PFX-peptides based membrane.

https://pubs.acs.org/doi/epdf/10.1021/acs.biomac.4c00278

#ComputerSimulation
#Publications
#Peptide
#GROMACS