🎉🎉🎉 I can't wait to see what will come out of the Kearns Lab!! Congrats and good luck with getting everything off the ground!

Martini on top of the world ! TS2CG as a Membrane Builder | Journal of Chemical Theory and Computation pubs.acs.org/doi/10.1021/...

A true community effort ! The Martini 3 Lipidome: Expanded and Refined Parameters Improve Lipid Phase Behavior | ACS Central Science pubs.acs.org/doi/10.1021/...

@chelseabrown.bsky.social @cg-martini.bsky.social@rug.nl
Integrative molecular modelling of a mitochondrial crista demonstrates a pipeline for constructing biologically representative systems and addressing interactions in complex environments
www.nature.com/articles/s42...

It was great to help out the lipids with these two Mycobacterial enzymes. Fantastic work from the Mancia lab!

Thank you so much! Could you please drop the corresponding author (email address found with the manuscript) an email, and we can figure it out?

And in the next couple of weeks, I'm at the BPS thematic meeting Beyond Simple Models in Copenhagen and CCPBioSim in Southampton speaking about this work. Please come and say hello if you're around!

We provide this as a 'living model', to be added to and improved as we get more information and structures!

I have had such fun working on this and want to thank all of the authors, especially Tsjerk, with whom I had such long discussions about this!

Last but not least, we show how soluble components could be included in a model such as this by increasing the complexity. This creates defined matrix, intermembrane and cytoplasmic areas

The initial simulations provided us the chance to have a quick look at properties we can measure from simulations such as this

After this, it was time to put it all together and simulate! The entire model was ~4 million Martini particles with 651 protein chains!

The curvature of the inner mitochondrial membrane meant the assembly took a bit more care, but using Blender we created a map to place our proteins and lipids on in the right locations

Then came time to assemble both membranes found at a crista! The outer membrane was more straightforward to build, with a flat bilayer being a good approximation

All of the protein models were simulated on a smaller scale, to measure stability, membrane curvature and lipid interaction. The final poses with surrounding lipids could also be fed into the larger models

But there weren't always experimentally resolved structures to work off! The large subunit of MICOS was modelled with AlphaFold and verified using available biochemical data before including further in our models

First off, to get the structures of human mitochondrial membrane proteins, we used AlphaFold to complete experimental structures when chains or regions were missing

What better way to use my first proper post than to share my first big piece of post-doctoral work with @cg-martini.bsky.social!
Here, we used integrative modelling to build and simulate a mitochondrial cristae.
Find the paper here (rdcu.be/eujAC) or see below for a quick overview 👇

Martini workshop registration now open !!!!
See cgmartini.nl for details and how to apply.
Looking forward to seeing you in Groningen, Aug 11-15th.

Pre-announcement: MARTINI tutorial workshop, August 11-15th 2025 in Groningen, The Netherlands !!
Learn basic and advanced Martini from the cocktail masters themselves. Registration will open soon.

MartiniGlass: a Tool for Enabling Visualization of Coarse-Grained Martini Topologies | Journal of Chemical Information and Modeling pubs.acs.org/doi/10.1021/...