By collaborating with @juliepuyofourtine.bsky.social and @elisedd.bsky.social, we showed that the overbinding exists in all tested forcefields. Osmotic coefficient (OC) calculations even highlight stark differences (for instance the Na+ in CHARMM36m overbinds strongly while its K+ is reasonable)

New paper is out ! We show that all classical phosphorylation forcefields that we tested lead to an overbinding of phosphate groups to bulk sodium (Na+) and potassium (K+) cations. This assessment has serious implications for MD simulations of phosphorylated proteins ! doi.org/10.1021/acs....

Describing large systems with DFT accuracy without increasing computational cost? That's the work of Laetitia Kantin at LBT @upcite.bsky.social,supervised by @elisedd.bsky.social #JTMS2025

New preprint is out ! Bad news : current all-atom simulations of phosphorylated IDPs are very probably wrong (and yes, this is clickbaity on purpose 😇) Good news : we know what to blame for it, and we even have an idea of how to fix it !

New preprint Day ! We propose an AMBER-OL15-ECC force field variant for nucleic acids with improved ion binding proprerties. By @juliepuyofourtine.bsky.social @cnrs.fr in collab w. P. jurecka and M Zgarbova @fchupol.bsky.social chemrxiv.org/engage/chemr...

Episode 29 of the Phase Space Invaders #podcast features Jérôme Hénin @jerome-henin.bsky.social! Give it a listen on Spotify or other podcasting platforms: open.spotify.com/episode/23q9...

Great science, amazing PI, super lab with good vibes and friendly people. Highly recommend!

New PhD alert! Congratulations to @juliepuyofourtine.bsky.social for her brilliant PhD defense. I had a fantastic time working with you these last 4 years, and wish you the best in your future aventures. #ProudPI #compchemsky

The IBPC library is full for the thesis defense of @juliepuyofourtine.bsky.social (for her work under the supervision of @elisedd.bsky.social ) !

#LBTdays2024 fully updated program, with all titles. See you there tomorrow !