Happy to be back in Paris for few days for the International Symposium on Membrane/Protein Interactions voices.uchicago.edu/visualiz…

En route for the CECAM workshop "Leveraging Machine Learning for Sampling Rare Events in Biomolecular Systems" Looking forward hearing cool science on this topic - and reconstitute for few days a little part of the @mark_sansom SBCB group with @pstansfeld @drannaduncan and Lukas!

There are more and more MD data available on these repositories ! Here is an updated version of the graph that we stopped in 2022. 2023 and 2024 (until May) are following the same trend! just in 2023 >100k files related to MD where deposited online. 🤯

I will also keep this one.. 😁 let's see the closing ceremony now

Early start for one day at the @I2BCParisSaclay for the conference "challenges in simulations, from molecules to cells, at the dawn of exascale" looking forward seeing the talks to my colleagues @baam93 A Carbone, F Sterpone, P Fuchs, and others

In addition to the data available in the preprint (arxiv.org/abs/2401.05785 ), in the revised manuscript we proposed an order parameter analysis for both curved (pseudo)planar membrane and vesicle CG systems (see Fig S7).

Our collaborative multi scales approach to study membrane curvature induced by GM1 lipids is now published in @softmatter journal. Thanks to all the colleagues from Toulouse and @CG_Martini @WPezeshkian pubs.rsc.org/en/content/arti…

thanks to the help of @RobinCorey1 , we then assessed which part of the glycolipids were important for the glycolipid binding using FEP calculations. Both trehalose moiety and acyl chains play a role in this interaction.

The trehalose moiety interacted with the calcium ion in the canonical binding site and the lipid tails accomodate an hydrophobic groove - if the flexible loops adopted the good conformations.

We then designed a CG model of a small glycolipid: the trehalose dibehenate (TDB) a non-toxic analog of a long mycobacterial lipid the trehalose dimycolate (TDM). When positioned randomly in a water box with Mincle ectodomain, this lipid found the canonical binding site.