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A New Coarse-Grained Model for Water: The Importance of Electrostatic Interactions
Abstract
A new coarse-grained (CG) model is developed for water. Each CG unit consists of three charged sites, and there is an additional nonelectrostatic soft interaction between central sites on different units. The interactions are chosen to mimic the properties of 4-water clusters in atomistic simulations: the nonelectrostatic component is modeled using a modified Born-Mayer-Huggins potential, and the charges are chosen to reproduce the dipole moment and quadrupole moment tensor of 4-water clusters from atomistic simulations. The parameters are optimized to reproduce experimental data for the compressibility, density, and permittivity of bulk water and the surface tension and interface potential for the air-water interface. This big multipole water (BMW) model represents a qualitative improvement over existing CG water models; for example, it reproduces the dipole potential in membrane-water interface when compared to experiment, with modest additional computational cost as compared to the popular MARTINI CG model.
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Cites
Coarse Grained Model for Semiquantitative Lipid Simulations
Marrink, S. J., de Vries, A. H., & Mark, A. E. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp036508g · Cited by 2,257
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Simulating water with rigid non-polarizable models: a general perspective
Vega, C., & Abascal, J. L. F. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c1cp22168j · Cited by 991
Perspective: Coarse-grained models for biomolecular systems
Noid, W. G. (2013) · The Journal of Chemical Physics · doi:10.1063/1.4818908 · Cited by 893
The power of coarse graining in biomolecular simulations
Ingólfsson, H. I., Lopez, C. A., Uusitalo, J. J., de Jong, D. H., Gopal, S. M., Periole, X., & Marrink, S. J. (2014) · WIREs Computational Molecular Science · doi:10.1002/wcms.1169 · Cited by 572
Classical Electrostatics for Biomolecular Simulations
Cisneros, G. A., Karttunen, M., Ren, P., & Sagui, C. (2014) · Chemical Reviews · doi:10.1021/cr300461d · Cited by 259
Metadata
- Authors
- Wu, Z., Cui, Q., & Yethiraj, A.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-07-27
- Volume
- 114
- Issue
- 32
- Pages
- 10524-10529
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W1988828777
- Cited by
- 186
- References
- 1
- FWCI
- 8.28
- Type
- journal article
- Language
- en
- Open access
- closed
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- Wu, Z., Cui, Q., & Yethiraj, A. (2010). A New Coarse-Grained Model for Water: The Importance of Electrostatic Interactions. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp1019763
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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