cholesterol
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| Lipid | cholesterol (chol) Pubchem CID:5997 |
|---|---|
| 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. Note: The original files only contained topology information and no structures. The user will have to generate their own coordinates for a cholesterol molecule or obtain them from elsewhere. |
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
Pandit SA, Chiu SW, Jakobsson E, Grama A, Scott HL, Cholesterol surrogates: a comparison of cholesterol and 16:0 ceramide in POPC bilayers., Biophys J
92
(2007),
920-7, doi: 10.1529/biophysj.106.095034, pubmed:17071659 [pubmed] [hubmed]
Primary Experimental
Versions
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| Topology |
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| Parameters |
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| PDB structure |
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| Bilayer structure |
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