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A journey through mapping space: characterising the statistical and metric properties of reduced representations of macromolecules

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  • Roberto Menichetti

    (University of Trento
    Trento Institute for Fundamental Physics and Applications)

  • Marco Giulini

    (University of Trento
    Trento Institute for Fundamental Physics and Applications)

  • Raffaello Potestio

    (University of Trento
    Trento Institute for Fundamental Physics and Applications)

Abstract

A mapping of a macromolecule is a prescription to construct a simplified representation of the system in which only a subset of its constituent atoms is retained. As the specific choice of the mapping affects the analysis of all-atom simulations as well as the construction of coarse-grained models, the characterisation of the mapping space has recently attracted increasing attention. We here introduce a notion of scalar product and distance between reduced representations, which allows the study of the metric and topological properties of their space in a quantitative manner. Making use of a Wang–Landau enhanced sampling algorithm, we exhaustively explore such space, and examine the qualitative features of mappings in terms of their squared norm. A one-to-one correspondence with an interacting lattice gas on a finite volume leads to the emergence of discontinuous phase transitions in mapping space, which mark the boundaries between qualitatively different reduced representations of the same molecule. Graphicabstract

Suggested Citation

  • Roberto Menichetti & Marco Giulini & Raffaello Potestio, 2021. "A journey through mapping space: characterising the statistical and metric properties of reduced representations of macromolecules," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 94(10), pages 1-26, October.
    • Handle: RePEc:spr:eurphb:v:94:y:2021:i:10:d:10.1140_epjb_s10051-021-00205-9
    DOI: 10.1140/epjb/s10051-021-00205-9
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