ArticleProceedings of the National Academy of Sciences of the United States of America2016
Necessity of capillary modes in a minimal model of nanoscale hydrophobic solvation.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Amphiphilic nanopores that condense undersaturated water vapor and exude water droplets.Science advances · 2025Article
- Learning the relationship between nanoscale chemical patterning and hydrophobicity.Proceedings of the National Academy of Sciences of the United States of America · 2022Article
- A molecular twist on hydrophobicity.Chemical science · 2021Article
- Identifying hydrophobic protein patches to inform protein interaction interfaces.Proceedings of the National Academy of Sciences of the United States of America · 2021Article
- Assessing long-range contributions to the charge asymmetry of ion adsorption at the air-water interface.Chemical science · 2020Article
- Energy dissipation and fluctuations in a driven liquid.Proceedings of the National Academy of Sciences of the United States of America · 2018Article
- Mechanism of ion adsorption to aqueous interfaces: Graphene/water vs. air/water.Proceedings of the National Academy of Sciences of the United States of America · 2017Article
- How Water's Properties Are Encoded in Its Molecular Structure and Energies.Chemical reviews · 2017Article
- The hydrophobic effect, and fluctuations: The long and the short of it.Proceedings of the National Academy of Sciences of the United States of America · 2016Article
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4 authors.
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Abstract
Modern theories of the hydrophobic effect highlight its dependence on length scale, emphasizing the importance of interfaces in the vicinity of sizable hydrophobes. We recently showed that a faithful treatment of such nanoscale interfaces requires careful attention to the statistics of capillary waves, with significant quantitative implications for the calculation of solvation thermodynamics. Here, we show that a coarse-grained lattice model like that of Chandler [Chandler D (2005)Nature437(7059):640-647], when informed by this understanding, can capture a broad range of hydrophobic behaviors with striking accuracy. Specifically, we calculate probability distributions for microscopic density fluctuations that agree very well with results of atomistic simulations, even many SDs from the mean and even for probe volumes in highly heterogeneous environments. This accuracy is achieved without adjustment of free parameters, because the model is fully specified by well-known properties of liquid water. As examples of its utility, we compute the free-energy profile for a solute crossing the air-water interface, as well as the thermodynamic cost of evacuating the space between extended nanoscale surfaces. These calculations suggest that a highly reduced model for aqueous solvation can enable efficient multiscale modeling of spatial organization driven by hydrophobic and interfacial forces.
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