Martini 3 Modeling
of DPC Micelles

The question

How should the coarse-grained model be tuned so that DPC micelles assemble and behave like the real system?

Approach

I am testing different tail lengths and stiffnesses in a Martini 3 DPC model and comparing the resulting micelle behavior with aggregation data and SANS profiles.

Using GROMACS and Python, I look at micelle structure, aggregation number, self-assembly kinetics, and shape. I then take representative micelles back to atomistic resolution to see whether the coarse-grained picture holds up.

To test the nonbonded parameters, I simulate insertion of the GpA and C99 transmembrane peptides into DPC micelles and use their partitioning behavior to guide further refinement.