Using computers to solve biochemical challenges. All the fun, none of the dishwashing!
https://www.itqb.unl.pt/labs/multiscale-modeling
Manuel N. Melo at ITQB NOVA
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Here's our latest model development effort, with a set of Martini 3 steroid hormones parameterized straight from structures in the PDB.
A big shout out to Tâmela and the team for the impressive work!
Preprint: chemrxiv.org/doi/full/10....
Repo: github.com/Martini-Forc...
#compchem #compbiol
ITQB NOVA (Universidade Nova de Lisboa), EvaMobs’ coordinator, will host European RosettaCon 2026!
Theme: “Crossing Boundaries with Protein Design”
📅 28–30 Oct 2026 | 📍 Lisbon
Registration & abstracts open in March.
Details: europeanrosettacon.org
#RosettaCon #ProteinDesign @itqbnova.bsky.social
Shout out to @marmakow.bsky.social for getting our work on AMP-lipid interplay featured as JCIM's cover for the May 12 issue! 🎉
pubs.acs.org/doi/10.1021/...
And a big thanks to @tempo3dstudio.bsky.social for the great illustration 🖌️
#compchem #compbiophys #compbiol
Martini workshop registration now open !!!!
See cgmartini.nl for details and how to apply.
Looking forward to seeing you in Groningen, Aug 11-15th.
To all Martini 3 ganglioside lovers: here's an open-beta set of parameters for GM1 and GM2 from yours truly and @martitoti.bsky.social.
Enjoy!
github.com/MeloLab/Gang...
Cool new AMP pore structures and a membrane activity dependent on lipid shape, in our new paper by @marmakow.bsky.social!
(Using the old-but-gold Martini 2 model from @cg-martini.bsky.social)
#compchem #compbiophys #compbiol 🖥️🧪
pubs.acs.org/doi/full/10....
More VDAC shenanigans, now in interaction with Hexokinase I, in another great collaborative work with @holthuislab.bsky.social and @cg-martini.bsky.social!
www.nature.com/articles/s42...
It was great to be part of this enormous effort spanning several years.
Big cheers to the Martini 3 Lipid Taskforce crew, especially Kasper and @pauloctsouza.bsky.social!
#compchem #moleculardynamics
Martini 3 parameters for carbon nanomaterials, including my nanotubes.
#CompChem
chemrxiv.org/engage/chemr...
An intriguing feature of many bacterial membranes is their prevalence of non-bilayer-forming lipids, such as the cone-shaped phosphatidylethanolamines and cardiolipins. Many membrane-active antimicrob...
pubs.acs.org
Martini 3 parameters for GM1 and GM2. Contribute to MeloLab/GangliosideParameters development by creating an account on GitHub.
The Martini model is a coarse-grained force field allowing simulations of biomolecular systems as well as a range of materials, including different types of nanomaterials of technological interest. Re...
