De Novo Structure-Based Design of Bis-amidoxime Uranophiles
De Novo Structure-Based Design of Bis-amidoxime Uranophiles
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DOI：
10.1021/ic401089u
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发表时间：
2013-07-01
影响因子：
4.6
通讯作者：
Hay, Benjamin P.
中科院分区：
文献类型：
--
作者：
Vukovic, Sinisa;Hay, Benjamin P.
本文提出了一种计算的方法来识别和绑定特定的客人的主机架构的故意设计。从头分子的建设软件，主机设计师，是接口与分子力学软件，PCModel，提供了一个工具，用于生成和筛选数以百万计的潜在的结构，这种计算机辅助设计方法的功效说明了搜索双偕胺肟螯合物，结构上组织与铀酰阳离子络合。
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.