ArticleProceedings of the National Academy of Sciences of the United States of America2017
Hydrophobicity of proteins and nanostructured solutes is governed by topographical and chemical context.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 39 papers.
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Who cites it
39 citing papers in PubMed.
- Kinetics, thermodynamics, and mechanisms of PMO interactions from computational molecular modeling.Molecular therapy. Nucleic acids · 2026Article
- Context-Aware Hydrophobicity Modeling: HydroMap and FastHydroMap.bioRxiv : the preprint server for biology · 2026Article
- Single-engineered-residue solvation perturbations regulate global protein architecture and function.Nature communications · 2026Article
- Molecular Scale Hydrophobicity and Adsorption Thermodynamics on Hydrophobic-Charged Surfaces.ACS nano · 2026Article
- Co-evolution of alpha-helical transmembrane protein residues: large-scale variant profiling and complete mutational landscape of 2277 known PDB entries representing 504 unique human protein sequences.Journal of molecular evolution · 2025Article
- Terahertz calorimetry spotlights the role of water in biological processes.Nature reviews. Chemistry · 2025Review
- Probing the structure of water in individual living cells.Nature communications · 2024Article
- Computation of Overhauser dynamic nuclear polarization processes reveals fundamental correlation between water dynamics, structure, and solvent restructuring entropy.Physical chemistry chemical physics : PCCP · 2024Article
- An Affordable Topography-Based Protocol for Assigning a Residue's Character on a Hydropathy (PARCH) Scale.Journal of chemical theory and computation · 2024Article
- Article
- Solvation thermodynamics from cavity shapes of amino acids.PNAS nexus · 2023Article
- Lipidation Alters the Structure and Hydration of Myristoylated Intrinsically Disordered Proteins.Biomacromolecules · 2023Article
- Structural features of interfacial water predict the hydrophobicity of chemically heterogeneous surfaces.Chemical science · 2023Article
- Superchaotropic Nano-ion Binding as a Gelation Motif in Cellulose Ether Solutions.Angewandte Chemie (International ed. in English) · 2023Article
- Inverse Design of Pore Wall Chemistry To Control Solute Transport and Selectivity.ACS central science · 2022Article
- Superhydrophilicity of α-alumina surfaces results from tight binding of interfacial waters to specific aluminols.Journal of colloid and interface science · 2022Article
- Learning the relationship between nanoscale chemical patterning and hydrophobicity.Proceedings of the National Academy of Sciences of the United States of America · 2022Article
- Spectroscopic Fingerprints of Cavity Formation and Solute Insertion as a Measure of Hydration Entropic Loss and Enthalpic Gain.Angewandte Chemie (International ed. in English) · 2022Article
- Weakly hydrated anions bind to polymers but not monomers in aqueous solutions.Nature chemistry · 2022Article
- Dynamic Profile of S-Layer Proteins Controls Surface Properties of EmeticFrontiers in microbiology · 2022Article
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Hydrophobic interactions drive many important biomolecular self-assembly phenomena. However, characterizing hydrophobicity at the nanoscale has remained a challenge due to its nontrivial dependence on the chemistry and topography of biomolecular surfaces. Here we use molecular simulations coupled with enhanced sampling methods to systematically displace water molecules from the hydration shells of nanostructured solutes and calculate the free energetics of interfacial water density fluctuations, which quantify the extent of solute-water adhesion, and therefore solute hydrophobicity. In particular, we characterize the hydrophobicity of curved graphene sheets, self-assembled monolayers (SAMs) with chemical patterns, and mutants of the protein hydrophobin-II. We find that water density fluctuations are enhanced near concave nonpolar surfaces compared with those near flat or convex ones, suggesting that concave surfaces are more hydrophobic. We also find that patterned SAMs and protein mutants, having the same number of nonpolar and polar sites but different geometrical arrangements, can display significantly different strengths of adhesion with water. Specifically, hydroxyl groups reduce the hydrophobicity of methyl-terminated SAMs most effectively not when they are clustered together but when they are separated by one methyl group. Hydrophobin-II mutants show that a charged amino acid reduces the hydrophobicity of a large nonpolar patch when placed at its center, rather than at its edge. Our results highlight the power of water density fluctuations-based measures to characterize the hydrophobicity of nanoscale surfaces and caution against the use of additive approximations, such as the commonly used surface area models or hydropathy scales for characterizing biomolecular hydrophobicity and the associated driving forces of assembly.
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