De Novo Design of Ligands for Metal Separation - Final Report - 09/15/1996 - 09/14/2000 | |
Marshall, Garland, R. | |
Washington University in St. Louis, St. Louis, MO (United States) | |
关键词: 99 General And Miscellaneous//Mathematics, Computing, And Information Science; Forecasting; Crystal Structure; Geometrical; Proteins Computation Tools; | |
DOI : 10.2172/790171 RP-ID : DOE/ER/14693 RP-ID : FG07-96ER14693 RP-ID : 790171 |
|
美国|英语 | |
来源: UNT Digital Library | |
【 摘 要 】
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.
【 预 览 】
Files | Size | Format | View |
---|---|---|---|
790171.pdf | 199KB | download |