United atom force field for phospholipid membranes: Constant pressure molecular dynamics simulation of dipalmitoylphosphatidicholine/water system
✍ Scribed by Smondyrev, Alexander M.; Berkowitz, Max L.
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 316 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
We refined the united atom field for the simulations of phospholipid membranes. To validate this potential we performed 1000-ps Ž . constant pressure simulation of a dipalmitoylphosphatidicholine DPPC bilayer ˚2 Ž . at T s 50Њ C. The average area per head group 61.6 " 0.6 A obtained in our ˚2 Ž . simulation agrees well with the measured one of 62.9 " 1.3 A . The calculated S order parameters for the Sn-2 hydrocarbon tail also display a good agreement CD with the experiment. The conformations of head groups in our simulations of the liquid crystal phase are different than the ones observed in the crystal structure.