COMPUTATIONAL APPROACHES TO THE STUDY OF SOME LANTHANIDE (III) : POLYAZAMACROCYCLIC CHELATES FOR MAGNETIC RESONANCE IMAGING
COMPUTATIONAL APPROACHES TO THE STUDY OF SOME LANTHANIDE (III) : POLYAZAMACROCYCLIC CHELATES FOR MAGNETIC RESONANCE IMAGING
复制标题
研究某些镧系元素 (III) 的计算方法：用于磁共振成像的多氮杂大环螯合物
DOI：
--
复制
发表时间：
1999
期刊：
影响因子：
--
通讯作者：
M. Ramos
中科院分区：
文献类型：
--
作者：
E. Henriques;M. Bastos;C. Geraldes;M. Ramos
已经确定了一组与 CHARMM 力场一致的参数，用于几种 DOTA- 和 DOTP-Ln(III) 螯合物的分子动力学模拟。键合参数和范德华参数是根据现有的实验数据以及与现有力场中类似数据的类比得出的。净原子电荷源自 Hartree-Fock 水平的从头算，以再现分子静电势 (ESP)，并为金属离子设置有效核心势 (ECP) 基组，为配体原子设置 6-31G* 基组。收费与TIP3P水费模式一致。使用 Nose-Hoover 恒温器在 300 K 下对水溶液中的镧系元素螯合物进行了初步分子动力学模拟。新参数正确预测了螯合物主要和次要异构体的分子结构和稳定性。 ©1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 237–248, 1999
A set of parameters consistent with the CHARMM force field has been determined for molecular dynamics simulations of several DOTA– and DOTP–Ln(III) chelates. Bonding and van der Waals parameters were derived from the available experimental data and analogy to similar ones in the existing force field. Net atomic charges were derived from ab initio calculations at the Hartree–Fock level to reproduce molecular electrostatic potentials (ESPs), with an effective core potential (ECP) basis set for the metal ion and the 6-31G* basis set for the ligand atoms. The charges are consistent with the TIP3P water model. Preliminary molecular dynamics simulations of the lanthanide chelates in aqueous solution were performed using the Nose–Hoover thermostat at 300 K. The new parameters correctly predicted the molecular structures and stability of the chelates major and minor isomers. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 237–248, 1999