ArticleProceedings of the National Academy of Sciences of the United States of America2016
Long-ranged contributions to solvation free energies from theory and short-ranged models.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
14 citing papers in PubMed.
- A unified machine-learning framework for ab initio multiscale modeling of liquids.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Roles of Bulk and Surface Thermodynamics in the Selective Adsorption of a Confined Azeotropic Mixture.The journal of physical chemistry. B · 2026Article
- Computable properties of selected monomeric acylphloroglucinols with anticancer and/or antimalarial activities and first-approximation docking study.Journal of molecular modeling · 2025Article
- Self-consistent determination of long-range electrostatics in neural network potentials.Nature communications · 2022Article
- A molecular twist on hydrophobicity.Chemical science · 2021Article
- Ion-dependent protein-surface interactions from intrinsic solvent response.Proceedings of the National Academy of Sciences of the United States of America · 2021Article
- Solvation Thermodynamics from the Perspective of Endpoints DFT.The journal of physical chemistry. B · 2020Review
- Dielectric response with short-ranged electrostatics.Proceedings of the National Academy of Sciences of the United States of America · 2020Article
- Short solvent model for ion correlations and hydrophobic association.Proceedings of the National Academy of Sciences of the United States of America · 2020Article
- Playing the long game wins the cohesion-adhesion rivalry.Proceedings of the National Academy of Sciences of the United States of America · 2019Article
- Theory and simulations for RNA folding in mixtures of monovalent and divalent cations.Proceedings of the National Academy of Sciences of the United States of America · 2019Article
- Spatially-Decomposed Free Energy of Solvation Based on the Endpoint Density-Functional Method.Journal of chemical theory and computation · 2019Article
- On the role of water density fluctuations in the inhibition of a proton channel.Proceedings of the National Academy of Sciences of the United States of America · 2016Article
- The hydrophobic effect, and fluctuations: The long and the short of it.Proceedings of the National Academy of Sciences of the United States of America · 2016Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Long-standing problems associated with long-ranged electrostatic interactions have plagued theory and simulation alike. Traditional lattice sum (Ewald-like) treatments of Coulomb interactions add significant overhead to computer simulations and can produce artifacts from spurious interactions between simulation cell images. These subtle issues become particularly apparent when estimating thermodynamic quantities, such as free energies of solvation in charged and polar systems, to which long-ranged Coulomb interactions typically make a large contribution. In this paper, we develop a framework for determining very accurate solvation free energies of systems with long-ranged interactions from models that interact with purely short-ranged potentials. Our approach is generally applicable and can be combined with existing computational and theoretical techniques for estimating solvation thermodynamics. We demonstrate the utility of our approach by examining the hydration thermodynamics of hydrophobic and ionic solutes and the solvation of a large, highly charged colloid that exhibits overcharging, a complex nonlinear electrostatic phenomenon whereby counterions from the solvent effectively overscreen and locally invert the integrated charge of the solvated object.
Indexed as
Identifiers
What OpenQuestion holds
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.