De Novo Design of Ligands for Metal Separation - Final Report - 09/15/1996 - 09/14/2000

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This application focuses on the development of appropriate computation tools and parameters for the de novo design of selective metal ligands. We have developed a successful suite of tools for computer-aided design of ligands for receptors of known three-dimensional structure (structure-based design), including the prediction of affinity. Adaptation of the algorithms to place donor atoms at appropriate geometrical locations surrounding the metal of interest, rather than filling up a cavity with donor/acceptor atoms placed optimally to interact with a protein active site, is straightforward. Appropriate geometrical parameters for metals can be derived from crystal structures and force constants adapted from ... continued below

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Marshall, Garland, R. September 14, 2001.

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Description

This application focuses on the development of appropriate computation tools and parameters for the de novo design of selective metal ligands. We have developed a successful suite of tools for computer-aided design of ligands for receptors of known three-dimensional structure (structure-based design), including the prediction of affinity. Adaptation of the algorithms to place donor atoms at appropriate geometrical locations surrounding the metal of interest, rather than filling up a cavity with donor/acceptor atoms placed optimally to interact with a protein active site, is straightforward. Appropriate geometrical parameters for metals can be derived from crystal structures and force constants adapted from recent advances in theories of metal-ligand interactions. The practical goal is computer-aided design of ligands which would be selective for one metal over another with a predicted selectivity ratio and affinity.

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OSTI as DE00790171

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  • Other Information: PBD: 14 Sep 2001

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  • Report No.: DOE/ER/14693
  • Report No.: Project Number 55223
  • Grant Number: FG07-96ER14693
  • DOI: 10.2172/790171 | External Link
  • Office of Scientific & Technical Information Report Number: 790171
  • Archival Resource Key: ark:/67531/metadc717640

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  • September 14, 2001

Added to The UNT Digital Library

  • Sept. 29, 2015, 5:31 a.m.

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  • April 21, 2016, 3:18 p.m.

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Marshall, Garland, R. De Novo Design of Ligands for Metal Separation - Final Report - 09/15/1996 - 09/14/2000, report, September 14, 2001; United States. (digital.library.unt.edu/ark:/67531/metadc717640/: accessed December 15, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.