Determination of component volumes of lipid bilayers from simulations.

  title={Determination of component volumes of lipid bilayers from simulations.},
  author={Horia I. Petrache and Scott Feller and John F. Nagle},
  journal={Biophysical journal},
  volume={72 5},
An efficient method for extracting volumetric data from simulations is developed. The method is illustrated using a recent atomic-level molecular dynamics simulation of L alpha phase 1,2-dipalmitoyl-sn-glycero-3-phosphocholine bilayer. Results from this simulation are obtained for the volumes of water (VW), lipid (V1), chain methylenes (V2), chain terminal methyls (V3), and lipid headgroups (VH), including separate volumes for carboxyl (Vcoo), glyceryl (Vgl), phosphoryl (VPO4), and choline… CONTINUE READING