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Computer Simulations of Lipid Nanoparticles.

Xavier F Fernandez-Luengo1,2, Juan Camacho3, Jordi Faraudo4

  • 1Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Carrer dels Til.lers s/n, Bellaterra, E-08193 Barcelona, Spain. xavierfdezlflores@gmail.com.

Nanomaterials (Basel, Switzerland)
|December 21, 2017
PubMed
Summary
This summary is machine-generated.

Lipid nanoparticles (LNPs) used in drug delivery behave like liquid droplets, lacking internal structure and showing high component mobility. Larger LNPs can store water internally, while surfactants form patchy layers on their surface.

Keywords:
Martini force fieldlipid nanoparticlesmolecular dynamicsself-assemblysoftmatter

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Area of Science:

  • Soft matter physics
  • Nanotechnology
  • Computational chemistry

Background:

  • Lipid nanoparticles (LNPs) are crucial for drug delivery.
  • Understanding LNP supramolecular organization is limited.
  • Tripalmitin and Tween 20 are key components.

Purpose of the Study:

  • Investigate the self-assembly and structure of tripalmitin LNPs.
  • Analyze the adsorption of Tween 20 surfactant on LNP surfaces.
  • Characterize LNP behavior at biologically relevant temperatures.

Main Methods:

  • Coarse-grain molecular dynamics (MD) simulations.
  • Martini forcefield for simulating self-assembled LNPs.
  • Simulations conducted at 310 K.

Main Results:

  • LNPs exhibit liquid droplet-like behavior with high lipid mobility and no nanostructuration.
  • Hydrophilic headgroups in larger LNPs create an internal surface storing water.
  • Tween 20 surfactant forms an inhomogeneous layer on the LNP surface, with varying coverage.

Conclusions:

  • Tripalmitin LNPs are dynamic, liquid-like structures at physiological temperatures.
  • Internal water storage capability in larger LNPs warrants further investigation for drug delivery.
  • Non-uniform surfactant adsorption impacts LNP surface properties and stability.