COMP 234 |
| The solvent effects on the relative free energies of binding of Gd3+ and Yb3+ ions to 18-crown-6 and Δlog Ks (the difference of stability constant of binding) have been investigated by a Monte Carlo simulation of statistical perturbation theory (SPT) in diverse solvents. The relative free energies of binding of Gd3+ and Yb3+ ions to 18-crown-6, in CH3OH of this study agree well with the experimental results and simulation works. We reported here a new the quantitative solvent-polarity relationships (QSPR) as the multi-parameter regression approach study in the solvent effects on the relative free energies of binding of Gd< and Yb3+ ions to 18-crown-6 and the structural data of those complexes. |
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Poster Session -- Sponsored by Novartis Institutes for BioMedical Research
6:00 PM-8:00 PM, Tuesday, 30 August 2005 Washington DC Convention Center -- Hall A, Poster
Division of Computers in Chemistry |