Limited perturbation of a DPPC bilayer by fluorescent lipid probes: a molecular dynamics study

J Phys Chem B. 2013 May 2;117(17):4844-52. doi: 10.1021/jp400289d. Epub 2013 Apr 19.

Abstract

The properties of lipid bilayer nanometer-scale domains could be crucial for understanding cell membranes. Fluorescent probes are often used to study bilayers, yet their effects on host lipids are not well understood. We used molecular dynamics simulations to investigate perturbations in a fluid DPPC bilayer upon incorporation of three indocarbocyanine probes: DiI-C18:0, DiI-C18:2, or DiI-C12:0. We find a 10-12% decrease in chain order for DPPC in the solvation shell nearest the probe but smaller effects in subsequent shells, indicating that the probes significantly alter only their local environment. We also observe order perturbations of lipids directly across from the probe in the opposite leaflet. Additionally, the DPPC headgroup phosphorus-to-nitrogen vector of lipids nearest the probe exhibits preferential orientation pointing away from the DiI. We show that, while DiI probes perturb their local environment, they do not strongly influence the average properties of "nanoscopic" domains containing a few hundred lipids.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • 1,2-Dipalmitoylphosphatidylcholine / chemistry*
  • Carbon / chemistry
  • Fluorescent Dyes / chemistry*
  • Lipid Bilayers / chemistry*
  • Lipid Bilayers / metabolism
  • Molecular Dynamics Simulation*
  • Solvents / chemistry
  • Static Electricity

Substances

  • Fluorescent Dyes
  • Lipid Bilayers
  • Solvents
  • 1,2-Dipalmitoylphosphatidylcholine
  • Carbon