https://doi.org/10.1140/epjb/s10051-021-00205-9
Regular Article - Computational Methods
A journey through mapping space: characterising the statistical and metric properties of reduced representations of macromolecules
1
Physics Department, University of Trento, via Sommarive, 14, 38123, Trento, Italy
2
INFN-TIFPA, Trento Institute for Fundamental Physics and Applications, via Sommarive, 14, 38123, Trento, Italy
Received:
15
June
2021
Accepted:
13
September
2021
Published online:
12
October
2021
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.
© The Author(s) 2021
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