Is preservation of symmetry necessary for coarse-graining?
Phys Chem Chem Phys
; 22(26): 14998-15005, 2020 Jul 08.
Article
en En
| MEDLINE
| ID: mdl-32596701
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.
Texto completo:
1
Colección:
01-internacional
Banco de datos:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Asunto de la revista:
BIOFISICA
/
QUIMICA
Año:
2020
Tipo del documento:
Article
País de afiliación:
Estados Unidos