18:0 SM (d18:1/18:0) N-stearoyl-D-erythro-sphingosylphosphorylcholine

GROMOS43A1-S3 Gromacs by XYZ

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Lipid 18:0 SM (d18:1/18:0) N-stearoyl-D-erythro-sphingosylphosphorylcholine (SMGL)
Pubchem CID:6453725
Forcefield GROMOS43A1-S3
Code Gromacs
Authors Chiu SW, Pandit SA, Scott HL, Jakobsson E
Licence fair use
Curator Oliver Beckstein

18:0 SM (d18:1/18:0) sphingomyelin

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.


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, Vasudevan S, Chiu SW, Mashl RJ, Jakobsson E, Scott HL, Sphingomyelin-cholesterol domains in phospholipid membranes: atomistic simulation., Biophys J 87 (2004), 1092-100, doi: 10.1529/biophysj.104.041939, pubmed:15298913 [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


Version 1
sgml.itp 0646aacbbb26d739bf3d644e1a38a15a54608a11
ffG43A1-S3.02.itp e9dce266afc5dd7713aeaa44c4c77a4e7311405d
WebCite:http://www.nanoconductor.org/43A1-S3/43A1-S3.zip WebCiteID: 685JoXUOk
PDB structure
sgml_structure.gro 3727f09e41292a067d5d7328036afb06901a2e8b
sgml_structure.pdb 8da6a8269a9719374a3a1d1b7737469c827d7c30
Bilayer structure
WebCite:http://www.nanoconductor.org/43A1-S3/SM.zip WebCiteID: 685JobL3w
sgml.gro 3f8607d53cc170b5625af7336b3ff3cc120df4f2
sgml.pdb e1bdf7e6071492d16cf3b0b2fa29255107b53007