Martini Retreat

Two weeks ago we had a wonderful meeting on Malta, uniting some of the core groups working on Martini development. 


AI meets Martini

Impressive ! Discovering self-assembling pentapeptides, combining high-throughput Martini simulations with an AI workflow. The AI workflow outperforms human-based selection of optimal pentapeptide sequences from more than 3 million possible mutations. For details, see Batra et al., Nature Chem, 2022.


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.