The DOI matches its Crossref record; 64 of the 64 references it cites were found in a registry or an index.
Modeling Water, the Hydrophobic Effect, and Ion Solvation
Abstract
▪ Abstract Water plays a central role in the structures and properties of biomolecules—proteins, nucleic acids, and membranes—and in their interactions with ligands and drugs. Over the past half century, our understanding of water has been advanced significantly owing to theoretical and computational modeling. However, like the blind men and the elephant, different models describe different aspects of water's behavior. The trend in water modeling has been toward finer-scale properties and increasing structural detail, at increasing computational expense. Recently, our labs and others have moved in the opposite direction, toward simpler physical models, focusing on more global properties—water's thermodynamics, phase diagram, and solvation properties, for example—and toward less computational expense. Simplified models can guide a better understanding of water in ways that complement what we learn from more complex models. One ultimate goal is more tractable models for computer simulations of biomolecules. This review gives a perspective from simple models on how the physical properties of water—as a pure liquid and as a solvent—derive from the geometric and hydrogen bonding properties of water.
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Citations
Cites
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Cited by
WATER MEDIATION IN PROTEIN FOLDING AND MOLECULAR RECOGNITION
Levy, Y., & Onuchic, J. N. (2006) · Annual Review of Biophysics and Biomolecular Structure · doi:10.1146/annurev.biophys.35.040405.102134 · Cited by 1,048
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
How Water’s Properties Are Encoded in Its Molecular Structure and Energies
Brini, E., Fennell, C. J., Fernandez-Serra, M., Hribar-Lee, B., Lukšič, M., & Dill, K. A. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00259 · Cited by 518
Self-citationBotelho, A. V., Huber, T., Sakmar, T. P., & Brown, M. F. (2006) · Biophysical Journal · doi:10.1529/biophysj.106.082776 · Cited by 293
Metadata
- Authors
- Dill, K. A., Truskett, T. M., Vlachy, V., & Hribar-Lee, B.
- Venue
- Annual Review of Biophysics and Biomolecular Structure
- Publisher
- Annual Reviews
- Published
- 2005-06-01
- Volume
- 34
- Issue
- 1
- Pages
- 173-199
- ISSN
- 1056-8700 (ISSN-L)
- 1545-4266
- OpenAlex
- W2117611274
- Cited by
- 401
- References
- 64
- FWCI
- 13.34
- Type
- journal article
- Language
- en
- Open access
- closed
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- Dill, K. A., Truskett, T. M., Vlachy, V., & Hribar-Lee, B. (2005). Modeling Water, the Hydrophobic Effect, and Ion Solvation. Annual Review of Biophysics and Biomolecular Structure. https://doi.org/10.1146/annurev.biophys.34.040204.144517
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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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