This week is all about the physics of cells as #CellPhysics2025 conference here at the Saarland University has started! ✨🧪🧬🔬
Tomorrow, I will present a poster of my work about combining computer simulations and scattering experiments to gain structural information on a protein-detergent complex🖥️📊📈🥳
✨Happy to share my latest work on GROMACS constant pH:
🔗 chemrxiv.org/doi/full/10....
🔬 I parameterized titratable residues for Amber99sb-ildn and OPLS-AA/M force fields for constant pH MD in GROMACS, and benchmarked the accuracy using computational titrations across a set of proteins!
Last week at the FEBS2025 Workshop "Time-resolved spectroscopy meets time-resolved crystallography"🔬🧬 I stepped slightly out of my comfort zone as the focus was mostly on experimental methods, but I gained a lot of knowledge💥
I also presented a poster with our latest simulation results✨
It's Hünfeld time🥳 Was a pleasure to share some findings of my postdoc project to the MD simulation community at the Hünfeld 2025 Wokshop: Computer Simulation and Theory of Macromolecules🖥️🧬📊
Looking forward to meeting old and new simulation people during today and tomorrow✨
Gave a 2min flash talk to advertise my poster at the EMBO Computational Structural Biology workshop in Heidelberg🖥️🧪📈 #EMBOComp3D
Was a pleasure to have so many inspiring discussions about simulations and x-ray scattering✨
Constant pH molecular dynamics (CpHMD) has emerged as a powerful method for simulating pH-dependent processes in proteins and other biomolecules. The original implementation of the PME-based CpHMD in the GROMACS software included the CHARMM36 and Martini ...
