ArticleCommunications chemistry2023
Scrutinizing the protein hydration shell from molecular dynamics simulations against consensus small-angle scattering data.
Article in Communications chemistry, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed, 25 citations in OpenAlex.
- Peptides display multilayered hydration shell substructures dictated by sequence-specific surface chemistry.Nature communications · 2026Article
- Linking enzymatic hydrolysis to structural, volumetric, and hydrodynamic evolution of β-lactoglobulin in solution.Food chemistry: X · 2026Article
- Direct Measurement of Protein Pair Interaction Potential.ACS nano · 2026Article
- Vibrational contribution to the sub-terahertz dielectric response of kinesin and its hydration shell.Scientific reports · 2026Article
- How protein hydration depends on amino acid composition, peptide conformation, and force fields.Biophysical journal · 2026Article
- Protein codes and mobility together shape cellular function and disease.Trends in biochemical sciences · 2026Review
- Depletion of the Protein Hydration Shell with Increasing Temperature Observed by Small-Angle X-ray Scattering and Molecular Simulations.Journal of the American Chemical Society · 2025Article
- Human Serum Albumin: 3D Insight on Protein Hydration.International journal of molecular sciences · 2025Article
- Revealing the Solution Conformation and Hydration Structure of Type I Tropocollagen Using X-ray Scattering and Molecular Dynamics Simulation.Biomacromolecules · 2025Article
- 'Ship-in-a-Bottle' Integration of pH-Sensitive 3D Proteinaceous Meshes into Microfluidic Channels.Nanomaterials (Basel, Switzerland) · 2025Article
- Article
- Unlocking the unfolded structure of ubiquitin: Combining time-resolved x-ray solution scattering and molecular dynamics to generate unfolded ensembles.The Journal of chemical physics · 2024Article
- Atomistic ensemble of active SHP2 phosphatase.Communications biology · 2023Article
- Scrutinizing the protein hydration shell from molecular dynamics simulations against consensus small-angle scattering data.Communications chemistry · 2023Article
- Accurate and Efficient SAXS/SANS Implementation Including Solvation Layer Effects Suitable for Molecular Simulations.Journal of chemical theory and computation · 2023Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
Biological macromolecules in solution are surrounded by a hydration shell, whose structure differs from the structure of bulk solvent. While the importance of the hydration shell for numerous biological functions is widely acknowledged, it remains unknown how the hydration shell is regulated by macromolecular shape and surface composition, mainly because a quantitative probe of the hydration shell structure has been missing. We show that small-angle scattering in solution using X-rays (SAXS) or neutrons (SANS) provide a protein-specific probe of the protein hydration shell that enables quantitative comparison with molecular simulations. Using explicit-solvent SAXS/SANS predictions, we derived the effect of the hydration shell on the radii of gyration R
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.