Molecular Dynamics Studies of Nanoparticle Transport Through Model Lipid Membranes

  • Cynthia J. Jameson
  • Priyanka Oroskar
  • Bo Song
  • Huajun Yuan
  • Sohail MuradEmail author


Transport of materials through cell membranes is of significant interest. We consider specifically the transport of gold nanoparticles that are in current use for delivery of pharmaceuticals, photothermal therapy, as contrast agents for imaging, and for targeted cancer therapy. We use coarse-grained molecular dynamics simulations to “observe” details of interactions between nanoparticles and a lipid bilayer model membrane during the permeation process. The nanoparticles are characterized at the molecular level (distributions of ligand configurations, their dependence on ligand length and surface coverage). Observation of membrane properties that agree with experimental values validates the simulations. We investigate the mechanisms of permeation of a gold nanoparticle, with either hydrophobic (alkane-thiols) or hydrophilic (PEG (polyethyleneglycol)) ligands attached via a sulfur covalent linkage to spherical (or nanorod) gold cores, and their dependence on surface coverage, ligand length, core diameter, and core shape. Lipid response such as lipid flip-flops, lipid extraction, changes in order parameter of the lipid tails are examined in detail. The mechanism of permeation of a PEGylated nanorod is shown to occur by tilting, lying down, rotating, and straightening up. Information provided by molecular dynamics simulations helps to understand why some systems work better than others, and aids design of new ones.


Molecular dynamics Gold nanoparticles Gold nanorod Lipid membranes Permeation 



The research described here has been funded by a grant from the National Science Foundation (Grant No. CBET-0730026/1263107/1545560) and the Department of Energy, Office of Basic Energy Science grant [Grant No. DE-FG02-08ER46538].


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Copyright information

© Springer Nature Switzerland AG 2019

Authors and Affiliations

  • Cynthia J. Jameson
    • 1
  • Priyanka Oroskar
    • 2
  • Bo Song
    • 3
  • Huajun Yuan
    • 4
  • Sohail Murad
    • 5
    Email author
  1. 1.Department of ChemistryUniversity of IllinoisChicagoUSA
  2. 2.Kazimira LLCWatkinsUSA
  3. 3.Department of Chemical EngineeringUniversity of IllinoisChicagoUSA
  4. 4.AdvanSixRichmondUSA
  5. 5.Department of Chemical and Biological EngineeringIllinois Institute of TechnologyChicagoUSA

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