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This study presents a computational framework for identifying extreme dendrimer topologies. This study also considers how to form extreme dendrimer topologies when new components are added. This is a relevant task in the area of pattern recognition for structural molecular modeling. Using graph-theoretic techniques, we show how to compute the Merrifield-Simmons (M-S) index, which measures independent vertex sets in the molecular graph to analyze dendrimer branching, stability, and encapsulation. An efficient algorithm, based on post-order traversal and Fibonacci recurrence, computes the M-S index for polyphenylene dendrimers, ensuring scalability for complex structures.

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Extremal Topologies for the Merrifield-Simmon Index on Dendrimers in Drug Delivery

  • 会议论文

  • 发表日期：

    2025年

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  • Guillermo De Ita,
  • Michelle Guerra,
  • Juan Pintor,
  • Cybele Moutinho

摘要

This study presents a computational framework for identifying extreme dendrimer topologies. This study also considers how to form extreme dendrimer topologies when new components are added. This is a relevant task in the area of pattern recognition for structural molecular modeling. Using graph-theoretic techniques, we show how to compute the Merrifield-Simmons (M-S) index, which measures independent vertex sets in the molecular graph to analyze dendrimer branching, stability, and encapsulation. An efficient algorithm, based on post-order traversal and Fibonacci recurrence, computes the M-S index for polyphenylene dendrimers, ensuring scalability for complex structures.