Abstract
The Neo-Lacto Series currently consists of 11 glycolipids, which we attempted to observe by placing the glycolipids in membranes composed of POPC (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine) using the CHARMM-GUI membrane builder and CHARMM simulation runner. The glycolipids with an 18:1:18.0 ceramide tail were used in every system. Initially all the glycolipids consisted of 64:64 POPC per leaflet, but some had to be changed to 72:72, 90:90 or even 128:128 if the size and shape of the glycolipid exceeded the system size. Using the membrane builder, we ran 7 steps of production. Steps 1 through 5 oriented the glycolipid and placed it in a POPC membrane and steps 6 and 7 utilized the force constant to create a system that tried to match naturalistic conditions. We have data on z-position, tilt angle, and rmsd (root mean square distance) of the sugar. We now have a model of how each glycolipid looks in equilibrium in a membrane and we can try to determine how the structure of each of glycolipid plays a unique function for future projects.
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