Is preservation of symmetry necessary for coarse-graining?. Issue 26 (29th June 2020)

• Record Type: Journal Article
• Authors: Chakraborty, Maghesree; Xu, Jinyu; White, Andrew D.
• Is Part Of: Physical chemistry chemical physics. Volume 22:Issue 26(2020)
• Page Start: 14998
• Page End: 15005
• Publication Date: 2020-06-29
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d0cp02309d
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : This work investigates if preserving the symmetry of the underlying molecular graph of a given molecule when choosing a coarse-grained (CG) mapping significantly affects the CG model accuracy. Abstract : There is a need for theory on how to group atoms in a molecule to define a coarse-grained (CG) mapping. This article investigates the importance of preserving symmetry of the underlying molecular graph of a given molecule when choosing a CG mapping. 26 CG models of seven alkanes with three different CG techniques were examined. We unexpectedly find preserving symmetry has no consistent effect on CG model accuracy regardless of CG method or comparison metric.