2,3-di-O-phytanyl-sn-glycero-1-phosphoryl-3'-sn-glycerol 1'-sulphate

GROMOS53a6 Gromacs by XYZ

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Lipid 2,3-di-O-phytanyl-sn-glycero-1-phosphoryl-3'-sn-glycerol 1'-sulphate (DPhPGS)
Forcefield GROMOS53a6
Code Gromacs
Authors D'Rozario R
Licence CreativeCommons Attribution-ShareAlike licence 3.0 Open Knowledge
Curator Robert D'Rozario

This is an Archaeal lipid found in the Purple Membrane

I created the bilayer by setting up an 8x8 DPhPC leaflet then copy and rotate by 180 deg to get your bottom layer (all done with a bit of editconf!). You then have a more or less regular looking bilayer- add water, ~40 waters per lipid molecule to the box (solvating the tails of the lipid aswell) then simulated for 20 ns.

Bilayer file is at the end of a 20 ns run. Temp 323 K


D'Rozario R, (2009), [no doi], [no pubmed id] Notes: (unpublished)
Primary Experimental


Version 1
PGS.itp 12ca189b8f90d8b1aa4bcd2e9795e214b859608d
ffG53a6bonrob.itp 36493d8950b1c75ca0426acd1e5863a04b1382d8
ffG53a6nbrob.itp 4348ee99fdc3e56c2c0ea8ecb7b0e1498ccc53c5
ffG53a6rob.itp 94edd1010f2dee31d67b898d7516a7ca73d8f5bc
PDB structure
DPhPGS.pdb ff6f26aabb30746bc888f225da18b2422b1ebe00
Bilayer structure
end-20ns-PGS.pdb cc068205aad65179a10875400816f68ebb438b9c