De Novo Structure-Based Design of Bis-amidoxime Uranophiles

被引：50

作者：

Vukovic, Sinisa ^{[1
]}

Hay, Benjamin P. ^{[1
]}

机构：

[1] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA

来源：

INORGANIC CHEMISTRY | 2013年 / 52卷 / 13期

基金：

美国能源部;

关键词：

COMPUTER-AIDED-DESIGN; MM3; FORCE-FIELD; HOST-GUEST COMPLEXATION; MOLECULAR-MECHANICS; SELECTIVE LIGANDS; RATIONAL DESIGN; CHIRAL LIGANDS; GUIDED DESIGN; STABILITY; MODEL;

D O I：

10.1021/ic401089u

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

This paper presents a computational approach to the deliberate design of host architectures that recognize and bind specific guests. De novo molecule building software, Host Designer, is interfaced with molecular mechanics software, PCModel, providing a tool for generating and screening millions of potential structures The efficacy of this computer aided design methodology is illustrated with a search for bis-amidoxime chelates that are structurally organized for complexation with the uranyl cation.

引用

页码：7805 / 7810

页数：6

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