Julie Puyo-Fourtine
@juliepuyofourtine.bsky.social
📤 137
📥 266
📝 2
Postdoc - Computational Chemistry - Rutgers University, D. York’s Lab - Nucleic Acids 🧬
reposted by
Julie Puyo-Fourtine
Dr. Jules Marien
about 2 months ago
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)
1
3
1
reposted by
Julie Puyo-Fourtine
Dr. Jules Marien
about 2 months ago
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....
loading . . .
Sticky Salts: Overbinding of Monovalent Cations to Phosphorylations in All-Atom Force Fields
Phosphorylation is a major post-translational modification that is involved in the regulation of the dynamics and function of intrinsically disordered proteins (IDPs). We recently characterized a phen...
https://doi.org/10.1021/acs.jcim.5c02154
2
9
4
reposted by
Julie Puyo-Fourtine
ModSim DCP 🇲🇫👩🏻💻⚗️
3 months ago
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
1
7
6
reposted by
Julie Puyo-Fourtine
Dr. Jules Marien
5 months ago
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 !
add a skeleton here at some point
1
8
3
reposted by
Julie Puyo-Fourtine
Élise Duboué-Dijon
9 months ago
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...
loading . . .
Amber-OL15-ECC: an Amber force field for nucleic acids with improved ion binding properties
While divalent ions are known to be involved in key biological processes such as RNA folding or DNA-histone interactions, these interactions are poorly captured in molecular dynamics simulations with ...
https://chemrxiv.org/engage/chemrxiv/article-details/6812282150018ac7c5d447a7
0
10
4
reposted by
Julie Puyo-Fourtine
Miłosz Wieczór
9 months ago
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...
loading . . .
Episode 29 - Jérôme Hénin: Free energy methods, building useful software, and human learning from biomolecular systems
Phase Space Invaders (ψ) · Episode
https://open.spotify.com/episode/23q95VYeLKjhYxpPz4M420?si=ad4c28cd86604ca1
1
8
3
Great science, amazing PI, super lab with good vibes and friendly people. Highly recommend!
add a skeleton here at some point
10 months ago
0
7
1
reposted by
Julie Puyo-Fourtine
Élise Duboué-Dijon
about 1 year ago
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
0
20
3
reposted by
Julie Puyo-Fourtine
Dr. Hab Sophie Sacquin-Mora
about 1 year ago
The IBPC library is full for the thesis defense of
@juliepuyofourtine.bsky.social
(for her work under the supervision of
@elisedd.bsky.social
) !
0
11
2
reposted by
Julie Puyo-Fourtine
Élise Duboué-Dijon
about 1 year ago
#LBTdays2024
fully updated program, with all titles. See you there tomorrow !
0
12
9
you reached the end!!
feeds!
log in