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Theoretical Studies of Metal Ion Selectivity. 1. DFT Calculations of Interaction Energies of....
- Source :
-
Journal of the American Chemical Society . 10/25/2000, Vol. 122 Issue 42, p10428. 12p. 2 Diagrams, 7 Charts, 1 Graph. - Publication Year :
- 2000
-
Abstract
- Presents calculations of interaction energies of amino acid side chains with selected transition metal ions. Use of the density functional theory; Consideration of several coordination geometries for each metal ion; Steps of the computational strategy.
- Subjects :
- *AMINO acids
*TRANSITION metal ions
*DENSITY functionals
Subjects
Details
- Language :
- English
- ISSN :
- 00027863
- Volume :
- 122
- Issue :
- 42
- Database :
- Academic Search Index
- Journal :
- Journal of the American Chemical Society
- Publication Type :
- Academic Journal
- Accession number :
- 4081778
- Full Text :
- https://doi.org/10.1021/ja001265g