De Novo Structure-Based Design of Bisurea Hosts for Tetrahedral Oxoanion Guests.

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...

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Detalles Bibliográficos
Publicado en:	Journal of the American Chemical Society Vol. 128; no. 6; pp. 2035 - 2043
Autores principales:	Bryantsev, Vyacheslav S., Hay, Benjamin P.
Formato:	Artículo
Publicado:	American Chemical Society 2/15/2006
Materias:	Structural design Computational biology Computer software development Properties of matter Mechanics (Physics) Computer-aided design
Acceso en línea:	Ver este registro en EBSCOhost

Descripción
Sumario:	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.