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Computer Simulations of Lipid Nanoparticles

Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Carrer dels Til.lers s/n, Bellaterra, E-08193 Barcelona, Spain
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.
Nanomaterials 2017, 7(12), 461;
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)
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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MDPI and ACS Style

Fernandez-Luengo, X.F.; Camacho, J.; Faraudo, J. Computer Simulations of Lipid Nanoparticles. Nanomaterials 2017, 7, 461.

AMA Style

Fernandez-Luengo XF, Camacho J, Faraudo J. Computer Simulations of Lipid Nanoparticles. Nanomaterials. 2017; 7(12):461.

Chicago/Turabian Style

Fernandez-Luengo, Xavier F., Juan Camacho, and Jordi Faraudo. 2017. "Computer Simulations of Lipid Nanoparticles" Nanomaterials 7, no. 12: 461.

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