Coarse-grained molecular models of water: A review

Kevin R. Hadley*, Clare McCabe

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

108 Citations (Scopus)

Abstract

Coarse-grained (CG) models have proven to be very effective tools in the study of phenomena or systems involving large time-and length-scales. By decreasing the degrees of freedom in the system and using softer interactions than seen in atomistic models, larger time steps can be used and much longer simulation times can be studied. CG simulations are widely used to study systems of biological importance that are beyond the reach of atomistic simulation, necessitating a computationally efficient and accurate CG model for water. In this review, we discuss the methods used for developing CG water models and the relative advantages and disadvantages of the resulting models. In general, CG water models differ with regard to how many waters each CG group or bead represents, whether analytical or tabular potentials have been used to describe the interactions, and how the model incorporates electrostatic interactions. How the models are parameterised, which typically depends on their application, is also discussed.

Original languageEnglish
Pages (from-to)671-681
Number of pages11
JournalMolecular Simulation
Volume38
Issue number8-9
DOIs
Publication statusPublished - 2012

Keywords

  • anomalies
  • coarse graining
  • force field development
  • mapping
  • molecular simulation

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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