Martini perspective



Not to be missed for Martini aficionados: we wrote a perspective on twenty years of Martini development, describing the history, state-of-the art, and examples of diverse application areas.

"Two decades of Martini: Better beads, broader scope"

Marrink et al., Wires Comput. Mol. Sci.

Nuclear pore complex



Craving for large Martini's ?

Have a look at this paper, featuring Martini simulations of the nuclear pore complex, featuring hundreds of scaffold proteins embedded in a half-toroidal double membrane !

Mosalaganti et al., Science, 2022. DOI: 10.1126/science.abm950

Current rectification hemolysin

hemolysin.jpgThe group of Basdevant performed Martini simulations of the ionic transport through the α-hemolysin protein nanopore, using the polarizable water model. The electric potential difference applied experimentally was mimicked by the application of an electric field to the system. They were able to observe current asymmetry and anion selectivity, in agreement with previous studies and experiments, and identified the charged amino acids responsible for these current behaviors.

For details, see Dessaux et al., JPCB, 2022.

Penetrating PEGylated lipid nanodiscs

Impressive work on using lipid nanoparticles to deliver drugs to tumour cells, featuring large scale Martini simulations. Snapshots show the difference in penetration efficiency between a PEGylated lipid nanodisc (a) and a PEGylated liposome (b), both with a diameter of 40 nm, before (t = 0 ns) and after (t = 1,750 ns) being pulled through a 20 nm pore. For details, see Dane et al., Nature Materials, 2022.LNP-pore.jpg

Lipids unplugged

leakage_vs_nanodics.jpgSimulations with Martini 3 reveal how lipids unplug pyroptotic pores formed by gasdermin-A3.
To see by which mechanism this happens, as well as to see how the pore shape of small and large oligomers adapts to preferred shapes in accord with atomic-force-microscopy, see the latest publication of Mari & Pluhackova et al. in Nat. Comm. 

Happy Easter