Lipid A binding to ABC transporter

Molecular dynamics simulations of the ABC transporter MsbA, performed by Lars Schäfer and coworkers, revealed that extensive lateral portal opening is essential to provide access of its large natural substrate core lipid A to the binding cavity.

Cool Martini stuff ! For details, see Galazzo et al., Science Advances (2022) 8,41. DOI: 10.1126/sciadv.abn6845





We identified a previously unknown PIP2 lipid binding site in the barrel-shaped Tubby protein that could help to understand various diseases.

Cool work from our former post-doc Sebastian Thallmair and his colleagues. Now published in Science Advances. DOI: 10.1126/sciadv.abp9471

Foldable Martini

The group of Matysiak has developed a Martini variant for foldable proteins ! Nice work: Sahoo et al. JCTC, in press.


Martini versus Charmm

From the Risselada lab: a comparison between Martini 2, 3, and Charmm36 on the binding of amphipathic peptides to lipid bilayers. From the abstract: "We observed that Martini 3 qualitatively reproduces experimental trends while producing substantially lower (relative) binding free energies and shallower membrane insertion depths compared to atomistic simulations. In contrast, Martini 2 tends to overestimate (relative) binding free energies." For more details, see: van Hilten et al., JCTC 2022.

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