ArticleThe Journal of chemical physics2012
Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies.
Article in The Journal of chemical physics, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed, 49 citations in OpenAlex.
- Inclusion of Water Multipoles into the Implicit Solvation Framework Leads to Accuracy Gains.The journal of physical chemistry. B · 2024Article
- Improving the Accuracy of Physics-Based Hydration-Free Energy Predictions by Machine Learning the Remaining Error Relative to the Experiment.Journal of chemical theory and computation · 2024Article
- Hydrophilic Versus Hydrophobic Coupling in the Pressure Dependence of the Chemical Potential of Alkali Metal and Halide Ions in Water.The journal of physical chemistry. B · 2022Article
- Assessing long-range contributions to the charge asymmetry of ion adsorption at the air-water interface.Chemical science · 2020Article
- Electrostatic solvation and mobility in uniform and non-uniform electric fields: From simple ions to proteins.Biomicrofluidics · 2019Article
- Real single ion solvation free energies with quantum mechanical simulation.Chemical science · 2017Article
- Accuracy limit of rigid 3-point water models.The Journal of chemical physics · 2016Article
- Nonlocal Electrostatics in Spherical Geometries Using Eigenfunction Expansions of Boundary-Integral Operators.Molecular based mathematical biology · 2015Article
- Communication: modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions.The Journal of chemical physics · 2014Article
- Introducing Charge Hydration Asymmetry into the Generalized Born Model.Journal of chemical theory and computation · 2014Article
- Gradient Models in Molecular Biophysics: Progress, Challenges, Opportunities.Journal of the mechanical behavior of materials · 2013Article
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Authors and funding
3 authors at 2 institutions in 2 countries.
Funding
Abstract
Two mechanisms have been proposed to drive asymmetric solvent response to a solute charge: a static potential contribution similar to the liquid-vapor potential, and a steric contribution associated with a water molecule's structure and charge distribution. In this work, we use free-energy perturbation molecular-dynamics calculations in explicit water to show that these mechanisms act in complementary regimes; the large static potential (∼44 kJ/mol/e) dominates asymmetric response for deeply buried charges, and the steric contribution dominates for charges near the solute-solvent interface. Therefore, both mechanisms must be included in order to fully account for asymmetric solvation in general. Our calculations suggest that the steric contribution leads to a remarkable deviation from the popular "linear response" model in which the reaction potential changes linearly as a function of charge. In fact, the potential varies in a piecewise-linear fashion, i.e., with different proportionality constants depending on the sign of the charge. This discrepancy is significant even when the charge is completely buried, and holds for solutes larger than single atoms. Together, these mechanisms suggest that implicit-solvent models can be improved using a combination of affine response (an offset due to the static potential) and piecewise-linear response (due to the steric contribution).
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