共 74 条
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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页码:2035 / 2042
页数:8
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