ArticleThe Journal of chemical physics2013
The electrostatic response of water to neutral polar solutes: implications for continuum solvent modeling.
Article in The Journal of chemical physics, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Inclusion of Water Multipoles into the Implicit Solvation Framework Leads to Accuracy Gains.The journal of physical chemistry. B · 2024Article
- Electrostatic Interactions in Protein Structure, Folding, Binding, and Condensation.Chemical reviews · 2018Review
- Erratum: "The electrostatic response of water to neutral polar solutes: Implications for continuum solvent modeling" [J. Chem. Phys. 138, 224504 (2013)].The Journal of chemical physics · 2016Article
- Recent Progress in Treating Protein-Ligand Interactions with Quantum-Mechanical Methods.International journal of molecular sciences · 2016Review
- Enhanced semiempirical QM methods for biomolecular interactions.Computational and structural biotechnology journal · 2015Review
- Introducing Charge Hydration Asymmetry into the Generalized Born Model.Journal of chemical theory and computation · 2014Article
- The SAMPL4 host-guest blind prediction challenge: an overview.Journal of computer-aided molecular design · 2014Review
- Blind prediction of SAMPL4 cucurbit[7]uril binding affinities with the mining minima method.Journal of computer-aided molecular design · 2014Article
- The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations.Journal of computer-aided molecular design · 2014Article
Corrections and comments
- Erratum issued
Authors and funding
4 authors.
Funding
Abstract
Continuum solvation models are widely used to estimate the hydration free energies of small molecules and proteins, in applications ranging from drug design to protein engineering, and most such models are based on the approximation of a linear dielectric response by the solvent. We used explicit-water molecular dynamics simulations with the TIP3P water model to probe this linear response approximation in the case of neutral polar molecules, using miniature cucurbituril and cyclodextrin receptors and protein side-chain analogs as model systems. We observe supralinear electrostatic solvent responses, and this nonlinearity is found to result primarily from waters' being drawn closer and closer to the solutes with increased solute-solvent electrostatic interactions; i.e., from solute electrostriction. Dielectric saturation and changes in the water-water hydrogen bonding network, on the other hand, play little role. Thus, accounting for solute electrostriction may be a productive approach to improving the accuracy of continuum solvation models.
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Registered trials
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