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United Atom Force Field for Alkanes in Nanoporous Materials

✍ Scribed by Dubbeldam, D.; Calero, S.; Vlugt, T. J. H.; Krishna, R.; Maesen, T. L. M.; Smit, B.


Book ID
118116868
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
657 KB
Volume
108
Category
Article
ISSN
0022-3654

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United atom force field for phospholipid
✍ Smondyrev, Alexander M.; Berkowitz, Max L. πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 316 KB πŸ‘ 1 views

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 . si