Deep eutectic solvents

sc1c06521_0010.gifDeep eutectic solvents (DESs) are a more environmentally friendly, cost-effective, and recyclable alternative for ionic liquids. Since the number of possible deep eutectic solvents is very large, there are needs for effective methods to predict the physicochemical nature of possible new deep eutectic solvents that are not met by the currently available models.

To meet this challenge, we parameterized and validated a first set of DESs compatible with Martini 3, and showed its application in simulating liquid-liquid extraction processes.

For details, check Vainikka et al., ACS Sust. Chem. Engin., online.

Martini 3 versus force matching

An interesting study from the Wilson lab shows how Martini 3 can reproduce complex chromonic self-assembly, whereas specifically parameterized CG models obtained with force matching (FM) cannot. To see the details and the underlying reasons for the failure of FM, see: Yu & Wilson, J. Mol. Liq., online.

Self-assembling fibers



The challenge for modern day force fields to correctly describe self-assembling supramolecular polymers is nicely illustrated in a paper from Piskorz et al., JCIM, online. Most atomistic force fields, as well as standard Martini, are not capable of maintaining the fibrous structure of the compound 1,3,5-trisamidocyclohexane. Only Charmm-Drude and GAFF perform well, along with ..... polarizable Martini !

Nanopore for protein sequencing


Components from all three domains of life are used by the Maglia group to fabricate an integrated multiprotein complex that controls the unfolding and threading of individual proteins across a nanopore.

Multiscale models including Martini contributed to unravel the details of the structure and functioning of this megacomplex.

For details, see:  Zhang et al., Nature Chem. 2021.

Lipid nano-emulsions for drug delivery



Watch in molecular detail how vitamins are delivered to your skin !

Nice work from Machado et al., just published in Nanoscale.

Peripheral membrane proteins: (mostly) OK !

The Vanni lab performed a critical assessment on the performance of Martini 3 to model binding of peripheral proteins to membranes. Conclusion in short: Martini is "mostly able to correctly characterize the membrane binding behavior of peripheral proteins, and to identify key residues found to disrupt membrane binding in mutagenesis experiments", and "While preliminary, our investigations suggest that transferable chemical-specific CG force fields have enormous potential in the characterization of the membrane binding process by peripheral proteins, and that the identification of negative results could help drive future force field development efforts". Not bad at all ! For more details, see the full publication.