ArticleThe journal of physical chemistry. B2014
Water dynamics in protein hydration shells: the molecular origins of the dynamical perturbation.
Article in The journal of physical chemistry. B, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 71 papers.
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Who cites it
71 citing papers in PubMed, 262 citations in OpenAlex.
- Seeing the Chemistry of Biomolecular Condensates: In Situ Mapping of Composition and Water Content.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Hydration water dynamics in amyloid-β aggregates using deuterium and oxygen-17 solid-state NMR spectroscopy.The Journal of chemical physics · 2026Article
- Peptides display multilayered hydration shell substructures dictated by sequence-specific surface chemistry.Nature communications · 2026Article
- Thermally activated coupling between protein vibrations and interfacial water dynamics revealed by terahertz spectroscopy.iScience · 2026Article
- Mechanistic insights into how water-network disorder determines the vitrification concentration in cryopreservation solutions.Cell reports. Physical science · 2026Article
- Effect of Gamma Irradiation and Simulated Physiological Conditions on the Physicochemical Properties of a 3D-Printed βTCP Composite.Polymers · 2026Article
- Vibrational contribution to the sub-terahertz dielectric response of kinesin and its hydration shell.Scientific reports · 2026Article
- Dynamics of Solvating Water As a Probe of Polymers and Supramolecular Structures.Chemical reviews · 2026Review
- Water Accelerates in the Hydration Shell of the N- and C-Terminal Domains of α-Synuclein in the Presence of NaCl.The journal of physical chemistry. B · 2026Article
- How protein hydration depends on amino acid composition, peptide conformation, and force fields.Biophysical journal · 2026Article
- Molecular Glues Stabilize Water-Mediated Hydrogen Bonds in Ternary Complexes.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- Terahertz Modulation of Biomolecular Dynamics: Physical Mechanisms, Biological Implications, and Future Challenges.Research (Washington, D.C.) · 2026Review
- Not only an inhibitor: Trehalose enhances the catalytic action exerted on oxaloacetate by rabbit lactate dehydrogenase.Protein science : a publication of the Protein Society · 2025Article
- Hydration (HJournal of the American Chemical Society · 2025Article
- Multi-mode water dynamics in hydration shells of villin headpiece subdomain protein in the solid state using deuterium and oxygen-17 NMR spectroscopy.The Journal of chemical physics · 2025Article
- Water and Collagen: A Mystery Yet to Unfold.Biomacromolecules · 2025Review
- Residue-Specific Structural and Dynamical Coupling of Protein and Hydration Water Revealed by Molecular Dynamics Simulations.Biomolecules · 2025Article
- Exploring the influence of water micro assemblies on protein folding, enzyme catalysis and membrane dynamics.European biophysics journal : EBJ · 2025Review
- Incubation of Horseradish Peroxidase near 50 Hz AC Equipment Promotes Its Disaggregation and Enzymatic Activity.Micromachines · 2025Article
- Protein Crowding Effects on Hydration Water Dynamics.The journal of physical chemistry letters · 2025Article
11 more citing papers are in PubMed but not listed here.
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Authors and funding
2 authors at 2 institutions in 1 country.
Funding
Abstract
Protein hydration shell dynamics play an important role in biochemical processes including protein folding, enzyme function, and molecular recognition. We present here a comparison of the reorientation dynamics of individual water molecules within the hydration shell of a series of globular proteins: acetylcholinesterase, subtilisin Carlsberg, lysozyme, and ubiquitin. Molecular dynamics simulations and analytical models are used to access site-resolved information on hydration shell dynamics and to elucidate the molecular origins of the dynamical perturbation of hydration shell water relative to bulk water. We show that all four proteins have very similar hydration shell dynamics, despite their wide range of sizes and functions, and differing secondary structures. We demonstrate that this arises from the similar local surface topology and surface chemical composition of the four proteins, and that such local factors alone are sufficient to rationalize the hydration shell dynamics. We propose that these conclusions can be generalized to a wide range of globular proteins. We also show that protein conformational fluctuations induce a dynamical heterogeneity within the hydration layer. We finally address the effect of confinement on hydration shell dynamics via a site-resolved analysis and connect our results to experiments via the calculation of two-dimensional infrared spectra.
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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.