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Bryantsev VS, Hay BP. De novo structure-based design of bisurea hosts for tetrahedral oxoanion guests. J Am Chem Soc. 2006;128(6):2035-42doi: 10.1021/ja056699w.
Bryantsev, V. S., & Hay, B. P. (2006). De novo structure-based design of bisurea hosts for tetrahedral oxoanion guests. Journal of the American Chemical Society, 128(6), 2035-42. https://doi.org/10.1021/ja056699w
Bryantsev, Vyacheslav S, and Hay, Benjamin P. "De novo structure-based design of bisurea hosts for tetrahedral oxoanion guests." Journal of the American Chemical Society vol. 128,6 (2006): 2035-42. doi: https://doi.org/10.1021/ja056699w
Bryantsev VS, Hay BP. De novo structure-based design of bisurea hosts for tetrahedral oxoanion guests. J Am Chem Soc. 2006 Feb 15;128(6):2035-42. doi: 10.1021/ja056699w. PMID: 16464105.
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J Am Chem Soc. 2006 Feb 15;128(6):2035-42. doi: 10.1021/ja056699w.

De novo structure-based design of bisurea hosts for tetrahedral oxoanion guests.

Journal of the American Chemical Society

Vyacheslav S Bryantsev, Benjamin P Hay

Affiliations

  1. Chemical Sciences Division, Pacific Northwest National Laboratory, Richland, WA 99352, USA.

PMID: 16464105 DOI: 10.1021/ja056699w

Abstract

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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