A new force field for simulating phosphatidylcholine bilayers

  • Poger D
  • Van Gunsteren W
  • Mark A
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Anewforce field for the simulation of dipalmitoylphosphatidylcholine (DPPC) in the liquid-crystalline, fluid phase at zero surface tension is presented. The structure of the bilayer with the area per lipid (0.629nm2; experiment 0.629– 0.64nm2), the volume per lipid (1.226nm3; experiment 1.229–1.232nm3), and the ordering of the palmitoyl chains (order parameters) are all in very good agreement with experiment. Experimental electron density profiles are well reproduced in particular with regard to the penetration ofwater into the bilayer. The force fieldwas further validated by simulating the spontaneous assembly of DPPC into a bilayer in water. Notably, the timescale on which membrane sealing was observed using this model appears closer to the timescales for membrane resealing suggested by electroporation experiments than previous simulations using existing models. ©

Author-supplied keywords

  • Chiu charges
  • Fluid phase
  • GROMOS 53A6
  • Lipid bilayers
  • Nonbonded interactions

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  • David Poger

  • Wilfred F. Van Gunsteren

  • Alan E. Mark

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