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Coarse‐grained models of water
Author(s) -
Darré Leonardo,
Machado Matías R.,
Pantano Sergio
Publication year - 2012
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1097
Subject(s) - solvation , water model , intramolecular force , intermolecular force , molecular dynamics , statistical physics , statistical mechanics , computer science , chemistry , computational chemistry , physics , molecule , organic chemistry , stereochemistry
Coarse‐grained (CG) models for macromolecules have become a standard in the study of biological systems, overcoming limitations in size and time scales encountered by atomistic molecular dynamics simulations. Just as in any biomolecular ensemble, water in CG models plays a key role in mediating intermolecular and intramolecular interactions. However, owing to the highly nontrivial properties of water, important simplifications have been commonly used to treat solvation effects. Recent developments of CG models for water are overviewed, comparing some characteristic features and limitations. This article is categorized under: Molecular and Statistical Mechanics > Free Energy Methods