De novo structure-based design of bisurea hosts for tetrahedral oxoanion guests

被引：73

作者：

Bryantsev, VS ^{[1
]}

Hay, BP ^{[1
]}

机构：

[1] Pacific NW Natl Lab, Div Chem Sci, Richland, WA 99352 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2006年 / 128卷 / 06期

关键词：

D O I：

10.1021/ja056699w

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This paper presents a computational approach to the deliberate design of improved host architectures. De novo molecule building software, HostDesigner, is interfaced with molecular mechanics software, GMMX, 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 bisurea podands that are structurally organized for complexation with tetrahedral oxoanions.

引用

页码：2035 / 2042

页数：8

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