ArticleThe journal of physical chemistry. B2010
Characterization of perfluorooctylbromide-based nanoemulsion particles using atomistic molecular dynamics simulations.
Article in The journal of physical chemistry. B, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed, 18 citations in OpenAlex.
- Mitochondria-Targeted Peptides and Bilayer Composition Modulate Membrane Electroporation under Elevated Electrochemical Stress.Langmuir : the ACS journal of surfaces and colloids · 2025Article
- Peptide Power: Mechanistic Insights into the Effect of Mitochondria-Targeted Tetrapeptides on Membrane Electrostatics from Molecular Simulations.Molecular pharmaceutics · 2023Article
- Glycerol-weighted chemical exchange saturation transfer nanoprobes allowNature communications · 2023Article
- Perfluorocarbon nanoemulsions with fluorescent, colloidal and magnetic properties.Biomaterials · 2014Article
- Simulation of fusion-mediated nanoemulsion interactions with model lipid bilayers.Soft matter · 2012Article
- Interaction of melittin peptides with perfluorocarbon nanoemulsion particles.The journal of physical chemistry. B · 2011Article
- Diffusional mechanisms augment the fluorine MR relaxation in paramagnetic perfluorocarbon nanoparticles that provides a "relaxation switch" for detecting cellular endosomal activation.Journal of magnetic resonance imaging : JMRI · 2011Article
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
Abstract
Perfluorocarbon-based nanoemulsion particles have arisen as promising platforms for the cellular delivery of imaging and therapeutic agents to specific targets. However, current knowledge of the agent delivery mechanism is limited to qualitative and phenomenological models. Lack of detail at the molecular level has hence delayed optimizing or customizing nanoemulsion particles for therapeutic and imaging applications. Here we report the first atomistic structural details of a perfluorooctylbromide-based (PFOB-based) nanoemulsion particle (NEP) with a 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPC) lipid emulsifier. Newly developed PFOB force-field parameters were used in molecular dynamics simulations to model the PFOB-NEP interface in a planar configuration. These PFOB force field parameters were developed and tested to reproduce the characteristics of bulk PFOB as well as PFOB at interfaces with water and emulsifying phospholipids. The modeled PFOB-NEP interface demonstrated significant intercalation of PFOB into the emulsifying lipid monolayer and consequent changes in the structural, electrostatic, and mechanical properties of the POPC monolayer and PFOB. This intercalation provides an explanation for experimental data demonstrating melittin tryptophan fluorescence quenching upon binding to the nanoemulsion particles through the observation of direct contact between the melittin tryptophan and the PFOB bromine. Additionally, the atomistic details of the PFOB-NEP interface structure provided by our simulations are used to suggest the influence of each component on PFOB-NEP delivery function which will be tested in future coarse-grained simulations.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.