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Mechanistic Insights into PFOB-NEP Interaction as a Lipid Emulsifier for Therapeutic Agents

This research explores the atomistic structural details of PFOB-NEP interactions using molecular dynamics (MD) simulations. The study aims to shed light on the passive diffusion mechanisms of PFOB droplets in water, which are crucial for utilizing PFOB as a carrier for therapeutic agents. Key findings include the parametrization of PFOB, the interaction of melittin peptides with the planar PFOB-NEP interface, and the characterization of PFOB’s orientation and end-to-end distances. The results also discuss fluorescence quenching phenomena and the dynamics of PFOB-water interactions.

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Mechanistic Insights into PFOB-NEP Interaction as a Lipid Emulsifier for Therapeutic Agents

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Presentation Transcript

  1. Lipid : emulsifier NEP – Carrier of therapeutic agent PFOB lipid PFOB droplet In water

  2. Long-term goal : mechanism of passive diffusion Theme : PFOB-NEP atomistic structural details through MD (the first report)

  3. PFOB parametrization (United) Melittin peptides bounded Planar PFOB-NEP interface Br quenches Trp fluorescence

  4. Pure PFOB-water Slight overlap -> Stable separation

  5. Dash – bilayer Solid - monolayer Choline group -> water side Methyl group -> tail side

  6. Mean PFOB end-to-end distance Mean orientation of PFOB along the z-axis Polarization density of the PFOB weak dipole

  7. Rdf of Br around Trp -> direct contact (0.35 nm + 0.33 nm)

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