De Novo Structure-Based Design of Bis-amidoxime Uranophiles
This paper presents a computational approach to the deliberate design of host architectures that recognize and bind specific guests. De novo molecule building software, HostDesigner, is interfaced with molecular mechanics software, PCModel, providing a tool for generating and screening millions of p...
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| Published in: | Inorganic chemistry Vol. 52; no. 13; pp. 7805 - 7810 |
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| Main Authors: | , |
| Format: | Journal Article |
| Language: | English |
| Published: |
United States
American Chemical Society
01-07-2013
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| Online Access: | Get full text |
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| Summary: | This paper presents a computational approach to the deliberate design of host architectures that recognize and bind specific guests. De novo molecule building software, HostDesigner, 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. |
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| Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 USDOE Office of Nuclear Energy (NE) DE-AC05-00OR22725 |
| ISSN: | 0020-1669 1520-510X |
| DOI: | 10.1021/ic401089u |