Relative binding affinities of alkali metal cations to |
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Authors: | Hwang Lee Ryu Jang Lee Lee Hong Chung |
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Institution: | Department of Chemistry, Seoul National University, Seoul 151-742, Korea. |
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Abstract: | The binding affinity and selectivity of a new ionophore, 1(8)]starand (1), toward alkali metal cations in methanol were examined through NMR titration experiments and free energy perturbation (FEP) and molecular dynamics simulations. The preference was determined to be K(+) > Rb(+) > Cs(+) > Na(+) > Li(+) in both FEP simulations and NMR experiments. The FEP simulation results were able to predict the relative binding free energies with errors less than 0.13 kcal/mol, except for the case between Li(+) and Na(+). The cation selectivity was rationalized by analyzing the radial distribution functions of the M-O and M-C distances of free metal cations in methanol and those of metal-ionophore complexes in methanol. |
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