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Title: De novo structure-based design of bisurea hosts for tetrahedral oxyanion guests

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 bis-urea podands that are structurally organized for complexation with tetrahedral oxyanions.

Authors:
;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
878261
Report Number(s):
PNNL-SA-46785
Journal ID: ISSN 0002-7863; JACSAT; 16305; 830403000; TRN: US200611%%70
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of the American Chemical Society; Journal Volume: 128; Journal Issue: 6
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COMPUTER-AIDED DESIGN; DESIGN; CHEMISTRY; De novo; dis-urea podands; tetrahedral oxyanions; Environmental Molecular Sciences Laboratory

Citation Formats

Bryantsev, Vyacheslav, and Hay, Benjamin P. De novo structure-based design of bisurea hosts for tetrahedral oxyanion guests. United States: N. p., 2006. Web. doi:10.1021/ja056699w.
Bryantsev, Vyacheslav, & Hay, Benjamin P. De novo structure-based design of bisurea hosts for tetrahedral oxyanion guests. United States. doi:10.1021/ja056699w.
Bryantsev, Vyacheslav, and Hay, Benjamin P. Wed . "De novo structure-based design of bisurea hosts for tetrahedral oxyanion guests". United States. doi:10.1021/ja056699w.
@article{osti_878261,
title = {De novo structure-based design of bisurea hosts for tetrahedral oxyanion guests},
author = {Bryantsev, Vyacheslav and Hay, Benjamin P.},
abstractNote = {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.},
doi = {10.1021/ja056699w},
journal = {Journal of the American Chemical Society},
number = 6,
volume = 128,
place = {United States},
year = {Wed Feb 15 00:00:00 EST 2006},
month = {Wed Feb 15 00:00:00 EST 2006}
}