unanswered Nonionic Surfactants

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2 months 1 week ago #7817 by cmluft
cmluft created the topic: Nonionic Surfactants
Hello Experts,

I have been attempting to model a class of nonionic glycolipid surfactants, molecules with sugar head groups and nonpolar tail(s). I built the molecules using existing MARTINI topologies but they seem to be producing unphysical results. Placing these molecules randomly in a box and solvating with water will produce small bilayer structures, aggregates of ~10 surfactants. This leaves a considerable amount of the aliphatic tails exposed to the solvent. All-atom simulations on the same molecule will produce a more spherical micellar structure with much less of the tail groups interacting with the solvent.

Is this an artifact of the force field? Is there any way to improve this? It seems most of the published work on surfactants that utilize MARTINI focus on ionic molecules with much smaller head groups.

Thanks,

Charles

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