ArticleJournal of chemical theory and computation2019
Spatially-Decomposed Free Energy of Solvation Based on the Endpoint Density-Functional Method.
Article in Journal of chemical theory and computation, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed, 20 citations in OpenAlex.
- Free Energy Density of a Fluid and Its Role in Solvation and Binding.Journal of chemical theory and computation · 2024Article
- Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects.Chemical science · 2024Article
- Total free energy analysis of fully hydrated proteins.Proteins · 2023Article
- Anion-cation contrast of small molecule solvation in salt solutions.Physical chemistry chemical physics : PCCP · 2022Article
- Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory.Journal of chemical theory and computation · 2021Article
- Solvation Thermodynamics from the Perspective of Endpoints DFT.The journal of physical chemistry. B · 2020Review
- Cavity Particle in Aqueous Solution with a Hydrophobic Solute: Structure, Energetics, and Functionals.The journal of physical chemistry. B · 2020Article
- Short solvent model for ion correlations and hydrophobic association.Proceedings of the National Academy of Sciences of the United States of America · 2020Article
- Role of Displacing Confined Solvent in the Conformational Equilibrium of β-Cyclodextrin.The journal of physical chemistry. B · 2019Article
- Energetics of cosolvent effect on peptide aggregation.Biophysics and physicobiology · 2019Review
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Authors and funding
6 authors at 3 institutions in 2 countries.
Funding
Abstract
A spatially resolved version of the density-functional method for solvation thermodynamics is presented by extending the free-energy functional previously established in the one-dimensional, energy representation and formulating a new expression in a mixed four-dimensional representation (three dimensions for position and one dimension for energy). The space was further divided into a set of discrete regions with respect to the relative position of a solvent molecule from the solute, and the spatially decomposed energetics of solvation were analyzed for small molecules with a methyl, amine, or hydroxyl group and alanine dipeptide in solvent water. It was observed that the density of the solvation free energy is weakly dependent on the solute site in the excluded-volume region and is distinctively favorable in the first shells of the solute atoms that can readily form hydrogen bonds with water. The solvent-reorganization term reduces faster with the separation from the solute than the direct interaction between the solute and solvent, and the latter governs the energetics in the second shell and outer regions. The sum of the contributions to the free energy from the excluded volume and first shell was found to deviate significantly from the total sum over all the regions, implying that the solvation free energy is not spatially localized near the solute in a quantitative sense. Still, a local description was shown to be valid as confirmed by the correlation of the total value of free energy with the corresponding value obtained by integrating the free-energy density to the second shell. The theoretical framework developed in the present work to spatially decompose the solvation free energy can thus be useful to identify stabilizing or destabilizing regions of solvent proximate to a solute and to analyze the role that the displacement of interfacial water plays in the thermodynamics of molecular association.
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