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...
| Publicado en: | Journal of the American Chemical Society Vol. 128; no. 6; pp. 2035 - 2043 |
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| Autores principales: | , |
| Formato: | Artículo |
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American Chemical Society
2/15/2006
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=20080040&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 20080040 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 2/15/2006 vid: 128 iid: 6 pid: 997 pub: American Chemical Society artinfo: ui: 20080040 10.1021/ja056699w ppf: 2035 ppct: 8 formats: tig: atl: De Novo Structure-Based Design of Bisurea Hosts for Tetrahedral Oxoanion Guests. aug: au: Bryantsev, Vyacheslav S. Hay, Benjamin P. affil: Chemical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352. su: Structural design Computational biology Computer software development Properties of matter Mechanics (Physics) Computer-aided design sug: subj: Structural design Computational biology Computer software development Properties of matter Mechanics (Physics) Computer-aided design ab: 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. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2006 holdings: @attributes: islocal: N |
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