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Understanding Hydrophobic Effects: Insights from Water Density Fluctuations
- Nicholas B. Rego1, and Amish J. Patel1
- Vol. 13:303-324 (Volume publication date March 2022) https://doi.org/10.1146/annurev-conmatphys-040220-045516
- First published as a Review in Advance on November 23, 2021
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Copyright © 2022 by Annual Reviews. All rights reserved
Abstract
The aversion of hydrophobic solutes for water drives diverse interactions and assemblies across materials science, biology, and beyond. Here, we review the theoretical, computational, and experimental developments that underpin a contemporary understanding of hydrophobic effects. We discuss how an understanding of density fluctuations in bulk water can shed light on the fundamental differences in the hydration of molecular and macroscopic solutes; these differences, in turn, explain why hydrophobic interactions become stronger upon increasing temperature. We also illustrate the sensitive dependence of surface hydrophobicity on the chemical and topographical patterns the surface displays, which makes the use of approximate approaches for estimating hydrophobicity particularly challenging. Importantly, the hydrophobicity of complex surfaces, such as those of proteins, which display nanoscale heterogeneity, can nevertheless be characterized using interfacial water density fluctuations; such a characterization also informs protein regions that mediate their interactions. Finally, we build upon an understanding of hydrophobic hydration and the ability to characterize hydrophobicity to inform the context-dependent thermodynamic forces that drive hydrophobic interactions and the desolvation barriers that impede them.
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