1,2-dimyristoyl-sn-glycero-3-phosphocholine
GROMOS43A1-S3
Gromacs by XYZ
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| Lipid |
1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC)
Pubchem CID:26197 |
| 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
Versions
| Version |
1
|
| Topology |
| dmpc.itp |
0a6e83462a67058781f7ccd8e5875f4d9f949f94 |
|
| Parameters |
|
| PDB structure |
|
| Bilayer structure |
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