GROMOS43A1-S3 Gromacs by XYZ

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Lipid 1-palmitoyl,2-oleoyl-sn-glycero-3-phosphocholine (POPC)
Pubchem CID:5497103
Forcefield GROMOS43A1-S3
Code Gromacs
Authors Chiu SW, Pandit SA, Scott HL, Jakobsson E
Licence fair use
Curator Oliver Beckstein

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, 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


Version 1
popc.itp 3003c14876bf3fe729c85c172d3c9ccd0f279d46
ffG43A1-S3.02.itp e9dce266afc5dd7713aeaa44c4c77a4e7311405d
WebCite:http://www.nanoconductor.org/43A1-S3/43A1-S3.zip WebCiteID: 685ACZRhp
PDB structure
popc_structure.gro 9783e843f63ae52833dfd27e2c24aeee7bc57cff
popc_structure.pdb d3f92f139f14414b2572452587f30c6b9eb36375
Bilayer structure
popc.gro 41b49cb6a363b0c4f1a8028a10918087fdbf6b9e
WebCite:http://www.nanoconductor.org/43A1-S3/POPC.zip WebCiteID: 685ACcQoP
popc.pdb d124d4b0e421712811aa74bc3cfa94179735f00d