ArticleProtein science : a publication of the Protein Society2004
H-bonding in protein hydration revisited.
Article in Protein science : a publication of the Protein Society, 2004. 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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15 citing papers in PubMed.
- Solvent-Isotope Effects in Biomolecular Phase Separation and Fibrillation of Disordered Proteins and Peptides.bioRxiv : the preprint server for biology · 2026Article
- Beyond contacts: The important role of the support region in protein complex assembly.Protein science : a publication of the Protein Society · 2026Article
- Hydrogen bonding heterogeneity correlates with protein folding transition state passage time as revealed by data sonification.Proceedings of the National Academy of Sciences of the United States of America · 2024Article
- Stability and compatibility of admixtures containing bupivacaine hydrochloride and ketorolac tromethamine for parenteral use.European journal of hospital pharmacy : science and practice · 2023Article
- QM/MM study of N501 involved intermolecular interaction between SARS-CoV-2 receptor binding domain and antibody of human origin.Computational biology and chemistry · 2023Article
- Computational and network pharmacology analysis of bioflavonoids as possible natural antiviral compounds in COVID-19.Informatics in medicine unlocked · 2021Article
- A Role for Monosaccharides in Nucleation Inhibition and Transport of Collagen.Bioelectricity · 2020Article
- Antibody-mediated biorecognition of myelin oligodendrocyte glycoprotein: computational evidence of demyelination-related epitopes.Scientific reports · 2019Article
- "Solvent hydrogen-bond occlusion": A new model of polar desolvation for biomolecular energetics.Journal of computational chemistry · 2017Article
- Calcium-ion-induced stabilization of the protease from Bacillus cereus WQ9-2 in aqueous hydrophilic solvents: effect of calcium ion binding on the hydration shell and intramolecular interactions.Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2013Article
- Hydration profiles of amyloidogenic molecular structures.Journal of biological physics · 2008Article
- Stabilization of the collagen triple helix by O-methylation of hydroxyproline residues.Journal of the American Chemical Society · 2008Article
- Atomic hydration potentials using a Monte Carlo Reference State (MCRS) for protein solvation modeling.BMC structural biology · 2007Article
- SCOWLP: a web-based database for detailed characterization and visualization of protein interfaces.BMC bioinformatics · 2006Article
- A novel method reveals that solvent water favors polyproline II over beta-strand conformation in peptides and unfolded proteins: conditional hydrophobic accessible surface area (CHASA).Protein science : a publication of the Protein Society · 2005Article
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4 authors.
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Abstract
H-bonding between protein surface polar/charged groups and water is one of the key factors of protein hydration. Here, we introduce an Accessible Surface Area (ASA) model for computationally efficient estimation of a free energy of water-protein H-bonding at any given protein conformation. The free energy of water-protein H-bonds is estimated using empirical formulas describing probabilities of hydrogen bond formation that were derived from molecular dynamics simulations of water molecules at the surface of a small protein, Crambin, from the Abyssinian cabbage (Crambe abyssinica) seed. The results suggest that atomic solvation parameters (ASP) widely used in continuum hydration models might be dependent on ASA for polar/charged atoms under consideration. The predictions of the model are found to be in qualitative agreement with the available experimental data on model compounds. This model combines the computational speed of ASA potential, with the high resolution of more sophisticated solvation methods.
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