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• W1917382486 startingPage "29262" @default.
• W1917382486 abstract "Cation-π interactions are common in biological systems, and many structural studies have revealed the aromatic box as a common motif. With the aim of understanding the nature of the aromatic box, several computational methods were evaluated for their ability to reproduce experimental cation-π binding energies. We find the DFT method M06 with the 6-31G(d,p) basis set performs best of several methods tested. The binding of benzene to a number of different cations (sodium, potassium, ammonium, tetramethylammonium, and guanidinium) was studied. In addition, the binding of the organic cations NH4(+) and NMe4(+) to ab initio generated aromatic boxes as well as examples of aromatic boxes from protein crystal structures were investigated. These data, along with a study of the distance dependence of the cation-π interaction, indicate that multiple aromatic residues can meaningfully contribute to cation binding, even with displacements of more than an angstrom from the optimal cation-π interaction. Progressive fluorination of benzene and indole was studied as well, and binding energies obtained were used to reaffirm the validity of the fluorination strategy to study cation-π interactions in vivo." @default.
• W1917382486 created "2016-06-24" @default.
• W1917382486 creator A5002660163 @default.
• W1917382486 creator A5003508483 @default.
• W1917382486 date "2015-01-01" @default.
• W1917382486 modified "2023-10-11" @default.
• W1917382486 title "Cation–π interactions: computational analyses of the aromatic box motif and the fluorination strategy for experimental evaluation" @default.
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• W1917382486 doi "https://doi.org/10.1039/c5cp04668h" @default.
• W1917382486 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4627595" @default.
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• W1917382486 hasPublicationYear "2015" @default.
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