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

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 corres

SUBMITTER: Menichetti R 

PROVIDER: S-EPMC8550479 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature