ArticleThe journal of physical chemistry letters2011
Fast Calculations of Electrostatic Solvation Free Energy from Reconstructed Solvent Density using proximal Radial Distribution Functions.
Article in The journal of physical chemistry letters, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed.
- Contributions of higher-order proximal distribution functions to solvent structure around proteins.The Journal of chemical physics · 2021Article
- Free Energy Calculations Based on Coupling Proximal Distribution Functions and Thermodynamic Cycles.Journal of chemical theory and computation · 2019Article
- Nonpolar Solvation Free Energy from Proximal Distribution Functions.The journal of physical chemistry. B · 2017Article
- Solute-Solvent Energetics Based on Proximal Distribution Functions.The journal of physical chemistry. B · 2016Article
- The contribution of electrostatic interactions to the collapse of oligoglycine in water.Condensed matter physics · 2016Article
- Free energetics of carbon nanotube association in aqueous inorganic NaI salt solutions: Temperature effects using all-atom molecular dynamics simulations.Journal of computational chemistry · 2015Article
- Solvation and cavity occupation in biomolecules.Biochimica et biophysica acta · 2015Article
- Effects of Acids, Bases, and Heteroatoms on Proximal Radial Distribution Functions for Proteins.Journal of chemical theory and computation · 2015Article
- Ionic strength independence of charge distributions in solvation of biomolecules.The Journal of chemical physics · 2014Article
- Communication: modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions.The Journal of chemical physics · 2014Article
- Electrostatic contribution from solvent in modulating single-walled carbon nanotube association.The Journal of chemical physics · 2014Article
- Polymorphic Protein Crystal Growth: Influence of Hydration and Ions in Glucose Isomerase.Crystal growth & design · 2014Article
- Proximal distributions from angular correlations: a measure of the onset of coarse-graining.The Journal of chemical physics · 2013Article
- Gradient Models in Molecular Biophysics: Progress, Challenges, Opportunities.Journal of the mechanical behavior of materials · 2013Article
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Authors and funding
5 authors.
Funding
Abstract
Although detailed atomic models may be applied for a full description of solvation, simpler phenomenological models are particularly useful to interpret the results for scanning many, large, complex systems where a full atomic model is too computationally expensive to use. Among the most costly are solvation free energy evaluations by simulation. Here we develop a fast way to calculate electrostatic solvation free energy while retaining much of the accuracy of explicit solvent free energy simulation. The basis of our method is to treat the solvent not as a structureless dielectric continuum, but as a structured medium by making use of universal proximal radial distribution functions. Using a deca-alanine peptide as a test case, we compare the use of our theory with free energy simulations and traditional continuum estimates of the electrostatic solvation free energy.
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