De novo structure-based design of bisurea hosts for tetrahedral oxyanion guests
Journal Article
·
· Journal of the American Chemical Society
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 bis-urea podands that are structurally organized for complexation with tetrahedral oxyanions.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 878261
- Report Number(s):
- PNNL-SA-46785; 16305; 830403000
- Journal Information:
- Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 6 Vol. 128; ISSN JACSAT; ISSN 0002-7863
- Country of Publication:
- United States
- Language:
- English
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