Molecular mechanics investigation of gadolinium(III) complexes
Molecular mechanics investigation of gadolinium(III) complexes
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DOI：
10.1021/ic960495m
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发表时间：
1996-11-20
影响因子：
4.6
通讯作者：
Welch, MJ
中科院分区：
文献类型：
--
作者：
Reichert, DE;Hancock, RD;Welch, MJ
市售的建模包SYBYL的参数已经开发的Gd 3+配合物，使这些与分子力学研究。利用这些参数和称为“配位扫描”的技术，可以预测Gd（III）基络合物的配位数，从而确定水合数q。知识的q允许预测的摩尔弛豫系数的基础上的相关文献值。此外，计算值Δ E（coord）被发现成功地预测热力学稳定常数的聚氨基羧酸配体与Gd 3+。钆络合物通常用作MRI造影剂，因此本工作中使用的技术应有助于开发新的造影剂。
Parameters for the commercially available modeling package SYBYL have been developed for Gd3+ complexes allowing these to be studied with molecular mechanics. With these parameters and a technique termed the ''coordination scan'', the coordination numbers of Gd(III) based complexes can be predicted, and thus the hydration number q determined. Knowledge of q has allowed the prediction of molar relaxivities based on correlations to literature values. In addition, the calculated value Delta E(coord) was found to successfully predict the thermodynamic stability constants for polyamino carboxylate ligands with Gd3+. Gadolinium complexes are commonly utilized as MRI contrast agents, and thus the techniques utilized in this work should aid in the development of new contrast agents.