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<p>We have previously parameterized a coarse-grained representation of span60 for use with the Martini 3 force field and employed it to simulate niosome bilayers. In this study, we extend this simulation framework to investigate the formation and dynamics of three-dimensional niosomes under varying cholesterol concentrations. Specifically, we focus on niosomes loaded with gallic acid (GA) for practical applications. We explore how GA influences the structural parameters of niosomes, including density, radius of gyration (Rg), thickness, and area per lipid (APL). These parameters are essential for evaluating niosome formation, stability, and phase transition temperature. Additionally, we report the distribution of GA molecules inside the niosome, along with the potential of mean force (PMF) profiles for transferring a GA molecule from the niosome core through the bilayer.</p>

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Coarse-grained molecular dynamics simulation of gallic acid delivery using span60-based niosomes

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年1月8日

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  • Shiva Najafian,
  • Farah Marsusi,
  • Kavoos Mirabbaszadeh

摘要

We have previously parameterized a coarse-grained representation of span60 for use with the Martini 3 force field and employed it to simulate niosome bilayers. In this study, we extend this simulation framework to investigate the formation and dynamics of three-dimensional niosomes under varying cholesterol concentrations. Specifically, we focus on niosomes loaded with gallic acid (GA) for practical applications. We explore how GA influences the structural parameters of niosomes, including density, radius of gyration (Rg), thickness, and area per lipid (APL). These parameters are essential for evaluating niosome formation, stability, and phase transition temperature. Additionally, we report the distribution of GA molecules inside the niosome, along with the potential of mean force (PMF) profiles for transferring a GA molecule from the niosome core through the bilayer.