1,2-dioleoyl-sn-glycero-3-phosphocholine
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| Lipid | 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) Pubchem CID:5364680 |
|---|---|
| Forcefield | GROMOS53a6 |
| Code | Gromacs |
| Authors | Siu SW, Vácha R, Jungwirth P, Böckmann RA |
| Licence |  |
| Curator | Oliver Beckstein |
| Abstract | Topology files of Berger force field combined in GROMOS96 (ffG53a6) for DOPC. Includes simulation snapshot of 128 DOPC, 4789 SPC @100ns at 310K NPT ensemble. Here, we compare the two most applied atomic force fields for phospholipids, the all-atom CHARMM27 and the united atom Berger force field, with a newly developed all-atom generalized AMBER force field (GAFF) for dioleoylphosphatidylcholine molecules. Only the latter displays the experimentally observed difference in the order of the C2 atom between the two acyl chains. The interfacial water dynamics is smoothly increased between the lipid carbonyl region and the bulk water phase for all force fields; however, the water order and with it the electrostatic potential across the bilayer showed distinct differences between the force fields. Both Berger and GAFF underestimate the lipid self-diffusion. GAFF offers a consistent force field for the atomic scale simulation of biomembranes.
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References
Siu SW, Vácha R, Jungwirth P, Böckmann RA, Biomolecular simulations of membranes: physical properties from different force fields., J Chem Phys
128
(2008),
125103, doi: 10.1063/1.2897760, pubmed:18376978 [pubmed] [hubmed]
Primary Experimental