De novo structure-based design of bisurea hosts for tetrahedral oxoanion guests
De novo structure-based design of bisurea hosts for tetrahedral oxoanion guests
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DOI：
10.1021/ja056699w
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发表时间：
2006-02-15
影响因子：
15
通讯作者：
Hay, BP
中科院分区：
文献类型：
--
作者：
Bryantsev, VS;Hay, BP
本文提出了一种改进主机架构的计算方法。从头开始的分子构建软件HostDesigner与分子力学软件GMMX接口，提供了生成和筛选数百万潜在结构的工具。这种计算机辅助设计方法的有效性是通过寻找结构上组织为与四面体氧阴离子络合的双脲荚体来说明的。
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.