1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine
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| Lipid | 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine (POPE) Pubchem CID:5282290 |
|---|---|
| Forcefield | GROMOS43A1-S3 |
| Code | Gromacs |
| Authors | Chiu SW, Pandit SA, Scott HL, Jakobsson E |
| Licence |  |
| Curator | Oliver Beckstein |
| Abstract | A new GROMOS43a1-based force field (43A1-S3) for simulation of membranes with the Gromacs simulation package. The validity of the force fields is demonstrated by correct replication of X-ray form factors and NMR order parameters over a wide range of membrane compositions in semi-isotropic NTP 1 atm simulations. 43-A1-S3 compares favorably with other force fields used in conjunction with the Gromacs simulation package with respect to the breadth of phenomena that it accurately reproduces. Note: Only the topology files were included in the original files; the user will have to build their own coordinates for a POPE molecule or obtain them from elsewhere. |
References
Chiu SW, Pandit SA, Scott HL, Jakobsson E, An improved united atom force field for simulation of mixed lipid bilayers., J Phys Chem B
113
(2009),
2748-63, doi: 10.1021/jp807056c, pubmed:19708111 [pubmed] [hubmed]
Primary Experimental
Versions
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