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

Roberto Menichetti, Marco Giulini and Raffaello Potestio ()
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Roberto Menichetti: University of Trento
Marco Giulini: University of Trento
Raffaello Potestio: University of Trento

The European Physical Journal B: Condensed Matter and Complex Systems, 2021, vol. 94, issue 10, 1-26

Abstract: 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

Date: 2021
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DOI: 10.1140/epjb/s10051-021-00205-9

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