7f06ce092b499eaa53cacfc47c6839b0 pmc_29261111.pdf 4c4d6f2dbcf2546acdcfff5a3da3704016d8a8fe pmc_29261111.pdf f3f17b9bdee79e80c27d49151de6195c81a9bc08ad3907d5ec7e990f40d02d9b pmc_29261111.pdf Title: Computer Simulations of Lipid Nanoparticles Subject: 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. Keywords: lipid nanoparticles; molecular dynamics; Martini force field; self-assembly; softmatter Author: push0 g 0 GpopXavier F. Fernandez-Luengoyellowpush0 g 0 Gpoptowidthheightdepth, Juan Camacho and Jordi Faraudo Creator: LaTeX with hyperref package Producer: pdfTeX-1.40.17 CreationDate: Wed Dec 20 08:30:35 2017 CET ModDate: Wed Dec 20 08:30:35 2017 CET Tagged: no UserProperties: no Suspects: no Form: none JavaScript: no Pages: 12 Encrypted: no Page size: 595.276 x 841.89 pts (A4) Page rot: 0 File size: 6715030 bytes Optimized: no PDF version: 1.5 name type encoding emb sub uni object ID ------------------------------------ ----------------- ---------------- --- --- --- --------- AAAGMX+URWPalladioL-Ital Type 1 Custom yes yes no 68 0 NJURUO+URWPalladioL-Bold Type 1 Custom yes yes no 69 0 OXBKYU+TeXGyreAdventor-Bold Type 1 Custom yes yes no 70 0 NOOJXI+URWPalladioL-Roma Type 1 Custom yes yes no 71 0 NPLVPL+TimesNewRomanPS-BoldItalicMT Type 1C WinAnsi yes yes no 76 0 GRHGZC+CMSY10 Type 1 Builtin yes yes no 112 0 HVSBKL+PazoMath Type 1 Builtin yes yes no 151 0 GIGFZE+CMR10 Type 1 Builtin yes yes no 152 0 HUSRBK+CMMI10 Type 1 Builtin yes yes no 154 0 EFMZSN+URWPalladioL-BoldItal Type 1 Custom yes yes no 170 0 SNDOSI+PazoMath-Italic Type 1 Builtin yes yes no 202 0 JXUARV+PazoMath-BoldItalic Type 1 Builtin yes yes no 203 0 PDXFNG+PazoMath-Bold Type 1 Builtin yes yes no 204 0 WEIJUK+CMSY9 Type 1 Builtin yes yes no 256 0 Jhove (Rel. 1.28.0, 2023-05-18) Date: 2024-02-08 02:44:17 CET RepresentationInformation: pmc_29261111.pdf ReportingModule: PDF-hul, Rel. 1.12.4 (2023-03-16) LastModified: 2018-02-08 07:38:38 CET Size: 6715030 Format: PDF Version: 1.5 Status: Well-Formed and valid SignatureMatches: PDF-hul MIMEtype: application/pdf PDFMetadata: Objects: 0 FreeObjects: 3 IncrementalUpdates: 0 DocumentCatalog: ViewerPreferences: HideToolbar: false HideMenubar: false HideWindowUI: false FitWindow: true CenterWindow: false DisplayDocTitle: false NonFullScreenPageMode: UseNone Direction: L2R ViewArea: CropBox ViewClip: CropBox PrintArea: CropBox PageClip: CropBox PageLayout: SinglePage PageMode: 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