ArticleThe journal of physical chemistry. B2014
Field-SEA: a model for computing the solvation free energies of nonpolar, polar, and charged solutes in water.
Article in The journal of physical chemistry. B, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed, 34 citations in OpenAlex.
- Inclusion of Water Multipoles into the Implicit Solvation Framework Leads to Accuracy Gains.The journal of physical chemistry. B · 2024Article
- Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects.Chemical science · 2024Article
- A minireview on the perturbation effects of polar groups to direct nanoscale hydrophobic interaction and amphiphilic peptide assembly.RSC advances · 2021Review
- Free Energy Calculations Based on Coupling Proximal Distribution Functions and Thermodynamic Cycles.Journal of chemical theory and computation · 2019Article
- Predicting RNA-Metal Ion Binding with Ion Dehydration Effects.Biophysical journal · 2019Article
- Hexahydrated MgBiophysical journal · 2018Article
- MXene molecular sieving membranes for highly efficient gas separation.Nature communications · 2018Article
- How Water's Properties Are Encoded in Its Molecular Structure and Energies.Chemical reviews · 2017Article
- "Solvent hydrogen-bond occlusion": A new model of polar desolvation for biomolecular energetics.Journal of computational chemistry · 2017Article
- Nonpolar Solvation Free Energy from Proximal Distribution Functions.The journal of physical chemistry. B · 2017Article
- Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules.Journal of computer-aided molecular design · 2016Article
- Article
- Small molecule solvation changes due to the presence of salt are governed by the cost of solvent cavity formation and dispersion.The Journal of chemical physics · 2014Article
- Using interpolation for fast and accurate calculation of ion-ion interactions.The journal of physical chemistry. B · 2014Article
- FreeSolv: a database of experimental and calculated hydration free energies, with input files.Journal of computer-aided molecular design · 2014Article
- Testing the semi-explicit assembly model of aqueous solvation in the SAMPL4 challenge.Journal of computer-aided molecular design · 2014Article
Corrections and comments
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Authors and funding
3 authors at 2 institutions in 1 country.
Funding
Abstract
Previous work describes a computational solvation model called semi-explicit assembly (SEA). The SEA water model computes the free energies of solvation of nonpolar and polar solutes in water with good efficiency and accuracy. However, SEA gives systematic errors in the solvation free energies of ions and charged solutes. Here, we describe field-SEA, an improved treatment that gives accurate solvation free energies of charged solutes, including monatomic and polyatomic ions and model dipeptides, as well as nonpolar and polar molecules. Field-SEA is computationally inexpensive for a given solute because explicit-solvent model simulations are relegated to a precomputation step and because it represents solvating waters in terms of a solute's free-energy field. In essence, field-SEA approximates the physics of explicit-model simulations within a computationally efficient framework. A key finding is that an atom's solvation shell inherits characteristics of a neighboring atom, especially strongly charged neighbors. Field-SEA may be useful where there is a need for solvation free-energy computations that are faster than explicit-solvent simulations and more accurate than traditional implicit-solvent simulations for a wide range of solutes.
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