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New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms

Overview of attention for article published in Journal of Cheminformatics, February 2013
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  • Above-average Attention Score compared to outputs of the same age (54th percentile)

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2 tweeters

Citations

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48 Mendeley
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1 CiteULike
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Title
New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms
Published in
Journal of Cheminformatics, February 2013
DOI 10.1186/1758-2946-5-8
Pubmed ID
Authors

Hwanho Choi, Hongsuk Kang, Hwangseo Park

Abstract

Solvation free energy is a fundamental thermodynamic quantity that should be determined to estimate various physicochemical properties of a molecule and the desolvation cost for its binding to macromolecular receptors. Here, we propose a new solvation free energy function through the improvement of the solvent-contact model, and test its applicability in estimating the solvation free energies of organic molecules with varying sizes and shapes. This new solvation free energy function is constructed by combining the existing solute-solvent interaction term with the self-solvation term that reflects the effects of intramolecular interactions on solvation. Four kinds of atomic parameters should be determined in this solvation model: atomic fragmental volume, maximum atomic occupancy, atomic solvation, and atomic self-solvation parameters. All of these parameters for total 37 atom types are optimized by the operation of a standard genetic algorithm in such a way to minimize the difference between the experimental solvation free energies and those calculated by the solvation free energy function for 362 organic molecules. The solvation free energies estimated from the new solvation model compare well with the experimental results with the associated squared correlation coefficients of 0.88 and 0.85 for training and test sets, respectively. The present solvation model is thus expected to be useful for estimating the solvation free energies of organic molecules.

Twitter Demographics

The data shown below were collected from the profiles of 2 tweeters who shared this research output. Click here to find out more about how the information was compiled.

Mendeley readers

The data shown below were compiled from readership statistics for 48 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Germany 2 4%
United States 1 2%
Argentina 1 2%
Unknown 44 92%

Demographic breakdown

Readers by professional status Count As %
Researcher 14 29%
Student > Ph. D. Student 10 21%
Student > Bachelor 4 8%
Student > Doctoral Student 4 8%
Student > Master 4 8%
Other 7 15%
Unknown 5 10%
Readers by discipline Count As %
Chemistry 15 31%
Chemical Engineering 6 13%
Agricultural and Biological Sciences 6 13%
Biochemistry, Genetics and Molecular Biology 4 8%
Physics and Astronomy 4 8%
Other 7 15%
Unknown 6 13%

Attention Score in Context

This research output has an Altmetric Attention Score of 2. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 05 February 2013.
All research outputs
#2,087,036
of 4,507,144 outputs
Outputs from Journal of Cheminformatics
#170
of 253 outputs
Outputs of similar age
#125,627
of 285,674 outputs
Outputs of similar age from Journal of Cheminformatics
#12
of 17 outputs
Altmetric has tracked 4,507,144 research outputs across all sources so far. This one has received more attention than most of these and is in the 52nd percentile.
So far Altmetric has tracked 253 research outputs from this source. They typically receive a little more attention than average, with a mean Attention Score of 7.1. This one is in the 31st percentile – i.e., 31% of its peers scored the same or lower than it.
Older research outputs will score higher simply because they've had more time to accumulate mentions. To account for age we can compare this Altmetric Attention Score to the 285,674 tracked outputs that were published within six weeks on either side of this one in any source. This one has gotten more attention than average, scoring higher than 54% of its contemporaries.
We're also able to compare this research output to 17 others from the same source and published within six weeks on either side of this one. This one is in the 23rd percentile – i.e., 23% of its contemporaries scored the same or lower than it.