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Foundations of Molecular Modeling and Simulation pp 37–52Cite as

Development of a Coarse-Grained Water Forcefield via Multistate Iterative Boltzmann Inversion

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Abstract

A coarse-grained water model is developed using multistate iterative Boltzmann inversion. Following previous work, the k-means algorithm is used to dynamically map multiple water molecules to a single coarse-grained bead, allowing the use of structure-based coarse-graining methods. The model is derived to match the bulk and interfacial properties of liquid water and improves upon previous work that used single state iterative Boltzmann inversion. The model accurately reproduces the density and structural correlations of water at 305 K and 1.0 atm, stability of a liquid droplet at 305 K, and shows little tendency to crystallize at physiological conditions. This work also illustrates several advantages of using multistate iterative Boltzmann inversion for deriving generally applicable coarse-grained forcefields.

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Acknowledgments

Funding was provided by Grant No. R01AR057886-01 from the National Institute of Arthritis and Musculoskeletal and Skin Diseases and the National Science Foundation under Grant OCI-0904879.

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Authors and Affiliations

  1. Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, 37235, USA

    Timothy C. Moore, Christopher R. Iacovella & Clare McCabe

  2. Vanderbilt University Center for Multiscale Modeling and Simulation (MuMS), Nashville, TN, 37235, USA

    Timothy C. Moore, Christopher R. Iacovella & Clare McCabe

  3. Department of Chemistry, Vanderbilt University, Nashville, TN, 37235,  USA

    Clare McCabe

Authors
  1. Timothy C. Moore
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  2. Christopher R. Iacovella
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  3. Clare McCabe
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Corresponding authors

Correspondence to Christopher R. Iacovella or Clare McCabe .

Editor information

Editors and Affiliations

  1. Department of Chemical &, Northwestern University, Evanston, Illinois, USA

    Randall Q Snurr

  2. Chemical Engineering, Imperial College London, London, United Kingdom

    Claire S. Adjiman

  3. York Buffalo, The State University of New, Buffalo, New York, USA

    David A. Kofke

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Moore, T.C., Iacovella, C.R., McCabe, C. (2016). Development of a Coarse-Grained Water Forcefield via Multistate Iterative Boltzmann Inversion. In: Snurr, R., Adjiman, C., Kofke, D. (eds) Foundations of Molecular Modeling and Simulation. Molecular Modeling and Simulation. Springer, Singapore. https://doi.org/10.1007/978-981-10-1128-3_3

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