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

Vyacheslav S. Bryantsev; Benjamin P. Hay

doi:10.1021/ja056699w

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

Vyacheslav S. Bryantsev, Benjamin P. Hay

Research output: Contribution to journal › Article › peer-review

79 Scopus citations

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.

Original language	English
Pages (from-to)	2035-2042
Number of pages	8
Journal	Journal of the American Chemical Society
Volume	128
Issue number	6
DOIs	https://doi.org/10.1021/ja056699w
State	Published - Feb 15 2006
Externally published	Yes

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10.1021/ja056699w

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

Abstract

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