Extended Topological Persistence and Contact Arrangements in Folded Linear Molecules

  • Verovšek S
  • Mashaghi A
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Abstract

Structure plays a pivotal role in determining the functional properties of self-interacting linear biomolecular chains, for example proteins and nucleic acids. In this paper, we propose a method for representing each such molecule combinatorially - as a one-dimensional simplicial complex - in a novel way that takes into account intra-chain contacts. The representation allows for efficient quantification of structural similarities and differences between molecules, and for studying molecular topology using extended persistence. This method performs a multi-scale analysis on a filtered simplicial complex as it tracks clusters, holes, and higher dimensional voids in the filtration. From extended persistence we extract information about the arrangement of intra-chain interactions, a topological property which demonstrably affects folding and unfolding dynamics of the linear chains.

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Verovšek, S. K., & Mashaghi, A. (2016). Extended Topological Persistence and Contact Arrangements in Folded Linear Molecules. Frontiers in Applied Mathematics and Statistics, 2. https://doi.org/10.3389/fams.2016.00006

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