GROMOS53a6 Gromacs by XYZ

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Lipid 1,2-dilauroyl-sn-glycero-3-phosphocholine (DLPC)
Pubchem CID:512874
Forcefield GROMOS53a6
Code Gromacs
Authors David Poger, Alan E. Mark
Licence fair use
Curator Oliver Beckstein

Molecular dynamics simulations of fully hydrated pure bilayers of four widely studied phospholipids, 1,2-dilauroyl-sn-glycero-3-phosphocholine (DLPC), 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC), 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC), and 2-oleoyl-1-palmitoyl-sn-glycero-3-phosphocholine (POPC) using a recent revision of the GROMOS96 force field are reported. It is shown that the force field reproduces the structure and the hydration of bilayers formed by each of the four lipids with high accuracy. Specifically, the solvation and the orientation of the dipole of the phosphocholine headgroup and of the ester carbonyls show that the structure of the primary hydration shell in the simulations closely matches experimental findings. 


David Poger, Alan E. Mark, On the Validation of Molecular Dynamics Simulations of Saturated and cis-Monounsaturated Phosphatidylcholine Lipid Bilayers: A Comparison with Experiment, JCTC 6 (2010), 325-336, doi: 10.1021/ct900487a, [no pubmed id]
Primary Experimental


Version 1
dlpc.itp b4c2a2a0ae76cc9ed499207ed9bd90dd4b17e093
lipids_vdw.itp 03dc690fd3d2858ae49e46037d1cde2a3cecdd9a
PDB structure
Bilayer structure
dlpc128_water.pdb 721e1f11247a13b25516392b6a7ecf0bd33a1387