Coarse-grained molecular models of water: a review

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.

Keywords:

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

Acknowledgements

The project described was partially supported by grant number R01 AR057886-01 from the National Institute of Arthritis and Muscoskeletal and Skin Diseases. Resources were also provided by the National Energy Research Scientific Computing Center, supported by the Office of Science of the Department of Energy under contract number DE-AC02-05CH11231, and the National Science Foundation through TeraGrid grant number MCB080117N.