ABSTRACT 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. Although neither approach was reliable at predicting q, this study demonstrates how alternate methods, based on either molecular mechanics strain energy or exposed Gd surface area, can be used to predict observed q-values for Gd aminocarboxylate complexes.
Revised: April 5, 2005 |
Published: November 1, 2004
Citation
Hay B.P., E.J. Werner, and K.N. Raymond. 2004.Estimating the Number of Bound Waters in Gd(III) Complexes Revisited. Improved Methods for the Prediction of q-Values.Bioconjugate Chemistry 15, no. 6:1496-1502.PNNL-SA-42103.doi:10.1021/bc0498370