Computer simulations of lipid nanoparticles
Fernández-Luengo Flores, Xavier (Universitat Autònoma de Barcelona. Departament de Física)
Camacho Castro, Juan (Universitat Autònoma de Barcelona. Departament de Física)
Faraudo, Jordi (Institut de Ciència de Materials de Barcelona)

Date:	2017
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.
Grants:	Ministerio de Economía y Competitividad SEV-2015-0496
Rights:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Language:	Anglès
Document:	Article ; recerca ; Versió publicada
Subject:	Lipid nanoparticles ; Martini force field ; Molecular dynamics ; Self-assembly ; Softmatter
Published in:	Nanomaterials, Vol. 7, Núm. 12 (December 2017) , art. 461, ISSN 2079-4991

DOI: 10.3390/nano7120461
PMID: 29261111

12 p, 6.4 MB

The record appears in these collections:
Articles > Research articles
Articles > Published articles