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.

A journey through mapping space: characterising the statistical and metric properties of reduced representations of macromolecules / Menichetti, Roberto; Giulini, Marco; Potestio, Raffaello. - In: THE EUROPEAN PHYSICAL JOURNAL. B, CONDENSED MATTER PHYSICS. - ISSN 1434-6028. - 94:10(2021), pp. 204.1-204.26. [10.1140/epjb/s10051-021-00205-9]

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

Menichetti, Roberto;Giulini, Marco;Potestio, Raffaello
2021-01-01

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.
2021
10
Menichetti, Roberto; Giulini, Marco; Potestio, Raffaello
A journey through mapping space: characterising the statistical and metric properties of reduced representations of macromolecules / Menichetti, Roberto; Giulini, Marco; Potestio, Raffaello. - In: THE EUROPEAN PHYSICAL JOURNAL. B, CONDENSED MATTER PHYSICS. - ISSN 1434-6028. - 94:10(2021), pp. 204.1-204.26. [10.1140/epjb/s10051-021-00205-9]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11572/326936
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