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Nanomaterials 2017, 7(12), 461; https://doi.org/10.3390/nano7120461

Computer Simulations of Lipid Nanoparticles

1
Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Carrer dels Til.lers s/n, Bellaterra, E-08193 Barcelona, Spain
2
Departament de Física, Facultat de Ciències Universitat Autònoma de Barcelona, Campus de la UAB, Bellaterra, E-08193 Barcelona, Spain
*
Author to whom correspondence should be addressed.
Received: 4 November 2017 / Revised: 5 December 2017 / Accepted: 14 December 2017 / Published: 20 December 2017
(This article belongs to the Special Issue Experimental Nanosciences, Computational Chemistry, and Data Analysis)
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Abstract

Lipid nanoparticles (LNP) are promising soft matter nanomaterials for drug delivery applications. In spite of their interest, little is known about the supramolecular organization of the components of these self-assembled nanoparticles. Here, we present a molecular dynamics simulation study, employing the Martini coarse-grain forcefield, of self-assembled LNPs made by tripalmitin lipid in water. We also study the adsorption of Tween 20 surfactant as a protective layer on top of the LNP. We show that, at 310 K (the temperature of interest in biological applications), the structure of the lipid nanoparticles is similar to that of a liquid droplet, in which the lipids show no nanostructuration and have high mobility. We show that, for large enough nanoparticles, the hydrophilic headgroups develop an interior surface in the NP core that stores liquid water. The surfactant is shown to organize in an inhomogeneous way at the LNP surface, with patches with high surfactant concentrations and surface patches not covered by surfactant. View Full-Text
Keywords: lipid nanoparticles; molecular dynamics; Martini force field; self-assembly; softmatter lipid nanoparticles; molecular dynamics; Martini force field; self-assembly; softmatter
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Fernandez-Luengo, X.F.; Camacho, J.; Faraudo, J. Computer Simulations of Lipid Nanoparticles. Nanomaterials 2017, 7, 461.

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