Molecular dynamics simulation of unsaturated lipid bilayers at low hydration: parameterization and comparison with diffraction studies

Biophys J. 1997 Nov;73(5):2269-79. doi: 10.1016/S0006-3495(97)78259-6.

Abstract

A potential energy function for unsaturated hydrocarbons is proposed and is shown to agree well with experiment, using molecular dynamics simulations of a water/octene interface and a dioleoyl phosphatidylcholine (DOPC) bilayer. The simulation results verify most of the assumptions used in interpreting the DOPC experiments, but suggest a few that should be reconsidered. Comparisons with recent results of a simulation of a dipalmitoyl phosphatidylcholine (DPPC) lipid bilayer show that disorder is comparable, even though the temperature, hydration level, and surface area/lipid for DOPC are lower. These observations highlight the dramatic effects of unsaturation on bilayer structure.

Publication types

  • Comparative Study
  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • 1,2-Dipalmitoylphosphatidylcholine / metabolism
  • Alkenes / chemistry*
  • Biophysical Phenomena
  • Biophysics
  • Computer Simulation
  • Ethylenes / chemistry
  • Lipid Bilayers / chemistry*
  • Models, Molecular
  • Molecular Structure
  • Monte Carlo Method
  • Neutrons
  • Phosphatidylcholines / metabolism
  • Surface Properties
  • Temperature
  • Thermodynamics
  • Water / chemistry
  • X-Ray Diffraction

Substances

  • Alkenes
  • Ethylenes
  • Lipid Bilayers
  • Phosphatidylcholines
  • Water
  • 1,2-Dipalmitoylphosphatidylcholine
  • ethylene
  • propylene
  • 1,2-oleoylphosphatidylcholine
  • 1-butene
  • 2-butene