An information theory-based approach for optimal model reduction of biomolecules
Abstract
In the theoretical modelling of a physical system a crucial step consists in the identification of those degrees of freedom that enable a synthetic, yet informative representation of it. While in some cases this selection can be carried out on the basis of intuition and experience, a straightforward discrimination of the important features from the negligible ones is difficult for many complex systems, most notably heteropolymers and large biomolecules. We here present a thermodynamics-based theoretical framework to gauge the effectiveness of a given simplified representation by measuring its information content. We employ this method to identify those reduced descriptions of proteins, in terms of a subset of their atoms, that retain the largest amount of information from the original model; we show that these highly informative representations share common features that are intrinsically related to the biological properties of the proteins under examination, thereby establishing a bridge between protein structure, energetics, and function.
Cite
@article{arxiv.2004.03988,
title = {An information theory-based approach for optimal model reduction of biomolecules},
author = {Marco Giulini and Roberto Menichetti and M. Scott Shell and Raffaello Potestio},
journal= {arXiv preprint arXiv:2004.03988},
year = {2020}
}