Estimating the number of bound waters in Gd(III) complexes revisited. Improved methods for the prediction of q-values.

@article{Hay2004EstimatingTN,
  title={Estimating the number of bound waters in Gd(III) complexes revisited. Improved methods for the prediction of q-values.},
  author={Benjamin P. Hay and Eric J Werner and Kenneth N Raymond},
  journal={Bioconjugate chemistry},
  year={2004},
  volume={15 6},
  pages={1496-502}
}
Two literature computational methods for the prediction of the number of inner-sphere aqua ligands, q, have been applied to a test set of seven Gd(aminocarboxylate) complexes. The first method is based on the hypothesis that q should be proportional to the solvent-accessible surface area of the ligand-complexed Gd ion (Castonguay, L. A., Treasurywala, A. M., Caulfield, T. J., Jaeger, E. P., and Kellar, K. E. (1999) Prediction of q-Values and Conformations of Gadolinium Chelates for Magnetic… CONTINUE READING
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