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
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.
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收藏
页码:2035 / 2042
页数:8
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