1,2-dilauroyl-sn-glycero-3-phosphocholine
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| Lipid | 1,2-dilauroyl-sn-glycero-3-phosphocholine (DLPC) Pubchem CID:512874 |
|---|---|
| Forcefield | GROMOS53a6 |
| Code | Gromacs |
| Authors | David Poger, Alan E. Mark |
| Licence |  |
| Curator | Oliver Beckstein |
| Abstract | Molecular dynamics simulations of fully hydrated pure bilayers of four widely studied phospholipids, 1,2-dilauroyl-sn-glycero-3-phosphocholine (DLPC), 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC), 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC), and 2-oleoyl-1-palmitoyl-sn-glycero-3-phosphocholine (POPC) using a recent revision of the GROMOS96 force field are reported. It is shown that the force field reproduces the structure and the hydration of bilayers formed by each of the four lipids with high accuracy. Specifically, the solvation and the orientation of the dipole of the phosphocholine headgroup and of the ester carbonyls show that the structure of the primary hydration shell in the simulations closely matches experimental findings. |
References
David Poger, Alan E. Mark, On the Validation of Molecular Dynamics Simulations of Saturated and cis-Monounsaturated Phosphatidylcholine Lipid Bilayers: A Comparison with Experiment, JCTC
6
(2010),
325-336, doi: 10.1021/ct900487a, [no pubmed id]
Primary Experimental
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