MakroLyzer: A Graph-Based Software to Comb through Molecular Hairballs using the Example of Nanoplastics

K Drysch and Y Dawer and P Zaby and K Buchmuller and L Dick and P Mutzel and O Holloczki and B Kirchner, JOURNAL OF PHYSICAL CHEMISTRY B, 129, 12997-13008 (2025).

DOI: 10.1021/acs.jpcb.5c06175

We introduce MakroLyzer, a freely available software to analyze the structure of macromolecules of natural or synthetic origin, such as peptides or nanoplastics. Our program leverages graph theory and is based on several Python libraries. The program can identify the backbone, enabling characteristic analyses such as the end-to-end distance, as well as a function that assigns each atom to its respective repeating unit. Additional structural quantities, including the anisotropy factor and the asphericity parameter, can be determined based on the radius of gyration tensor. Furthermore, MakroLyzer provides an order parameter and a hydrogen bond analysis, offering deeper insight into the structure of the system at hand. These analyses altogether form a solid basis for deciphering polymeric structures, as exemplified on different nanoplastic structures and peptide derivatives in the present work.

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