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.
Highlights
The continuous increase in computer power and the development of new methods for large-scale Molecular Dynamics Simulations (MD) have made possible its use as a kind of computational microscope to study nanoscale systems and processes [1]
Our simulations show that lipids inside Lipid nanoparticles (LNP) are highly mobile and poorly organized, so, in general, the LNP resembles more a liquid droplet than a self-assembled colloid
We observe a tendency of hydrophilic groups to be at the LNP external surface, but we found hydrophilic groups from lipids inside the core of LNPs
Summary
The continuous increase in computer power and the development of new methods for large-scale Molecular Dynamics Simulations (MD) have made possible its use as a kind of computational microscope to study nanoscale systems and processes [1]. Molecular modelling is useful in new fields, in which new basic concepts, qualitative or quantitative predictions or even suggestions are needed. One such field in which molecular modelling is useful is the development of new nanomaterials for drug delivery applications The objective of these nanomaterials is to solubilize non-soluble active pharmaceutical ingredients and, in more advanced formulations, to provide a vehicle that maximizes efficiency by delivering the active ingredient to a specific target (tissue or cell) [2]. In this case, molecular modelling can provide useful insights that help rational design of the new materials. This is the case for the so-called lipid nanoparticles [4], which we propose to explore in the present paper using molecular dynamics simulations of a coarse-grain molecular model
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