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Exploring the Mechanism of β-Cyclodextrin-Encased Phenolic Acids Functionalized with TPP for Antioxidant Activity and Targeting
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Insights into Early Steps of Decanoic Acid Self-Assemblies under Prebiotic Temperatures Using Molecular Dynamics Simulations
2.5. Trajectory Analysis Tools We calculated the radius of gyration from the headgroups (O1 and O2) of DA assemblies, which allowed us to infer the bilayer thickness and vesicle radius by subtracting the differences between the measurement from the vesicle center to the internal or external leaflet of the decanoic acid bilayer. Next, we calculated the diffusion coefficient to understand the displacement of DA at different temperatures.
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