ArticleProceedings of the National Academy of Sciences of the United States of America2007
Dehydration-driven solvent exposure of hydrophobic surfaces as a driving force in peptide folding.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2007. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed.
- Hydration-Mediated Energy Landscapes Govern Rotational Flexibility in Membrane-Bound Annexin V Assemblies.Nano letters · 2026Article
- How protein hydration depends on amino acid composition, peptide conformation, and force fields.Biophysical journal · 2026Article
- Hydration and Dynamics of Full-Length Tau Amyloid Fibrils Investigated by Solid-State Nuclear Magnetic Resonance.Biochemistry · 2020Article
- Structure-based design of broadly protective group a streptococcal M protein-based vaccines.Vaccine · 2017Article
- Protein structural and surface water rearrangement constitute major events in the earliest aggregation stages of tau.Proceedings of the National Academy of Sciences of the United States of America · 2016Article
- Water mediation is essential to nucleation of β-turn formation in peptide folding motifs.Angewandte Chemie (International ed. in English) · 2013Article
- Turn-directed α-β conformational transition of α-syn12 peptide at different pH revealed by unbiased molecular dynamics simulations.International journal of molecular sciences · 2013Article
- Alteration of water structure by peptide clusters revealed by neutron scattering in the small-angle region (below 1 Å(-1)).Biophysical journal · 2012Article
- GPU/CPU Algorithm for Generalized Born/Solvent-Accessible Surface Area Implicit Solvent Calculations.Journal of chemical theory and computation · 2012Article
- Parallel Generalized Born Implicit Solvent Calculations with NAMD.Journal of chemical theory and computation · 2011Article
- Site-specific hydration dynamics in the nonpolar core of a molten globule by dynamic nuclear polarization of water.Journal of the American Chemical Society · 2011Article
- An improved coarse-grained model of solvation and the hydrophobic effect.The Journal of chemical physics · 2011Article
- Effects of different force fields and temperatures on the structural character of Abeta (12-28) peptide in aqueous solution.International journal of molecular sciences · 2011Article
- Hydration dynamics at fluorinated protein surfaces.Proceedings of the National Academy of Sciences of the United States of America · 2010Article
- Ligand binding and hydration in protein misfolding: insights from studies of prion and p53 tumor suppressor proteins.Accounts of chemical research · 2010Review
- Hydrogen-bond driven loop-closure kinetics in unfolded polypeptide chains.PLoS computational biology · 2010Article
- Hydrated and dehydrated tertiary interactions--opening and closing--of a four-helix bundle peptide.Biophysical journal · 2009Article
- Water structure around dipeptides in aqueous solutions.European biophysics journal : EBJ · 2008Article
- Recent advances in implicit solvent-based methods for biomolecular simulations.Current opinion in structural biology · 2008Review
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5 authors.
Funding
Abstract
Recent work has shown that the nature of hydration of pure hydrophobic surfaces changes with the length scale considered: water hydrogen-bonding networks adapt to small exposed hydrophobic species, hydrating or "wetting" them at relatively high densities, whereas larger hydrophobic areas are "dewetted" [Chandler D (2005), Nature 29:640-647]. Here we determine whether this effect is also present in peptides by examining the folding of a beta-hairpin (the 14-residue amyloidogenic prion protein H1 peptide), using microsecond time-scale molecular dynamics simulations. Two simulation models are compared, one explicitly including the water molecules, which may thus adapt locally to peptide configurations, and the other using a popular continuum approximation, the generalized Born/surface area implicit solvent model. The results obtained show that, in explicit solvent, peptide conformers with high solvent-accessible hydrophobic surface area indeed also have low hydration density around hydrophobic residues, whereas a concomitant higher hydration density around hydrophilic residues is observed. This dewetting effect stabilizes the fully folded beta-hairpin state found experimentally. In contrast, the implicit solvent model destabilizes the fully folded hairpin, tending to cluster hydrophobic residues regardless of the size of the exposed hydrophobic surface. Furthermore, the rate of the conformational transitions in the implicit solvent simulation is almost doubled with respect to that of the explicit solvent. The results suggest that dehydration-driven solvent exposure of hydrophobic surfaces may be a significant factor determining peptide conformational equilibria.
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