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Title: TOWARD THE COMPUTER-AIDED DESIGN OF ION SEQUESTERING AGENTS

Abstract

A major impediment to introduction of new extractants to practical use is the large cost and long lead times for synthesis and testing of candidate molecules. Toward the goal of reducing this experimental burden, this talk describes a computational approach to the design of molecular receptors that are structurally organized for optimal coordination with ions. With a molecular-level understanding of how host architecture influences ion-binding affinity, it is possible to identify promising potential extractants before they are prepared and tested. Exploiting powerful concepts embodied in structure-based drug design to bear on host design, we have devised novel algorithms for building potential host structures from molecular fragments and rapid methods for comparing the binding-site organization of the resulting candidates. The result is a computer software program, called HostDesigner, which can generate and evaluate millions of new molecular structures per minute on a desktop personal computer. The utility of this software has been illustrated in the structural design of cation receptors such as crown ethers and anion receptors bearing urea groups.

Authors:
 [1]
  1. ORNL
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
962602
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Conference
Resource Relation:
Conference: International Sovlent Extraction Conference 2008, Tuscon, AZ, USA, 20080915, 20080919
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COMPUTER-AIDED DESIGN; IONS; SOLVENT EXTRACTION; BINDING ENERGY; H CODES; CROWN ETHERS; CHELATING AGENTS; UREA; MOLECULAR STRUCTURE; EVALUATION

Citation Formats

Hay, Benjamin. TOWARD THE COMPUTER-AIDED DESIGN OF ION SEQUESTERING AGENTS. United States: N. p., 2008. Web.
Hay, Benjamin. TOWARD THE COMPUTER-AIDED DESIGN OF ION SEQUESTERING AGENTS. United States.
Hay, Benjamin. 2008. "TOWARD THE COMPUTER-AIDED DESIGN OF ION SEQUESTERING AGENTS". United States.
@article{osti_962602,
title = {TOWARD THE COMPUTER-AIDED DESIGN OF ION SEQUESTERING AGENTS},
author = {Hay, Benjamin},
abstractNote = {A major impediment to introduction of new extractants to practical use is the large cost and long lead times for synthesis and testing of candidate molecules. Toward the goal of reducing this experimental burden, this talk describes a computational approach to the design of molecular receptors that are structurally organized for optimal coordination with ions. With a molecular-level understanding of how host architecture influences ion-binding affinity, it is possible to identify promising potential extractants before they are prepared and tested. Exploiting powerful concepts embodied in structure-based drug design to bear on host design, we have devised novel algorithms for building potential host structures from molecular fragments and rapid methods for comparing the binding-site organization of the resulting candidates. The result is a computer software program, called HostDesigner, which can generate and evaluate millions of new molecular structures per minute on a desktop personal computer. The utility of this software has been illustrated in the structural design of cation receptors such as crown ethers and anion receptors bearing urea groups.},
doi = {},
url = {https://www.osti.gov/biblio/962602}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jan 01 00:00:00 EST 2008},
month = {Tue Jan 01 00:00:00 EST 2008}
}

Conference:
Other availability
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