1,2-dipalmitoyl-sn-glycero-3-phosphocholine
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| Lipid | 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) Pubchem CID:6139 |
|---|---|
| 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. |
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
Pandit SA, Chiu SW, Jakobsson E, Grama A, Scott HL, Cholesterol packing around lipids with saturated and unsaturated chains: a simulation study., Langmuir
24
(2008),
6858-65, doi: 10.1021/la8004135, pubmed:18517226 [pubmed] [hubmed]
Primary Experimental
Chiu SW, Vasudevan S, Jakobsson E, Mashl RJ, Scott HL, Structure of sphingomyelin bilayers: a simulation study., Biophys J
85
(2003),
3624-35, doi: 10.1016/S0006-3495(03)74780-8, pubmed:14645055 [pubmed] [hubmed]
Primary Experimental
Versions
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