- Posts: 2
Nonionic Surfactants
- cmluft
-
Topic Author
- Offline
- Fresh Boarder
Less
More
5 years 6 months ago #7817
by cmluft
Nonionic Surfactants was created by cmluft
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
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
Please Log in or Create an account to join the conversation.
Time to create page: 0.092 seconds