Using DFT methods for the prediction of the structure and energetics of metal-binding sites in metalloproteins

International Journal of Quantum Chemistry

Volumn 91, Issue 3 SPEC, 2003, Pages 504-510

  Rulíšek, Lubomír ^a   Havlas, Zdeněk ^a  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

Author keywords

DFT; Metal binding sites; Metalloproteins; Specificity; Transition metal

Indexed keywords

COMPLEXATION; MOLECULES; ORGANOMETALLICS; PROTEINS; QUANTUM THEORY; TRANSITION METALS;

METAL-BINDING SITES; METALLOPROTEINS; MOLECULAR PROPERTIES; QUANTUM BIOORGANIC CHEMISTRY; SPECIFICITY;

PROBABILITY DENSITY FUNCTION;

EID: 0037454936     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10442     Document Type: Article

References (13)

1. Niu, S.; Hall, M. B. Chem Rev 2000, 100, 353.
2. Loew, G. H.; Harris, D. L. Chem Rev 2000, 100, 407.
3. Siegbahn, P. E. M.; Blomberg, M. R. A. Chem Rev 2000, 100, 421.
4. Frenking, G.; Fröhlich, N. Chem Rev 2000, 100, 717.
5. Rulíšek, L.; Havlas, Z. J Phys Chem A 1999, 103, 1634.
6. Rulíšek, L.; Havlas, Z. J Chem Phys 2000, 112, 149.
7. Rulíšek, L.; Havlas, Z. J Am Chem Soc 2000, 122, 10428.
8. Frisch, M. J. et al. Gaussian 98, Revision A.6; Gaussian, Inc.; Pittsburgh, PA, 1998.
9. Becke, A. D. J Chem Phys 1993, 98, 5648.
10. Becke, A. D. Phys Rev A 1988, 38, 3098.
11. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
12. Vosko, S. H.; Wilk, L.; Nusair, M. Can J Phys 1980, 58, 1200.
13. Stevens, W. J.; Krauss, M.; Basch, H.; Jasien, P. G. Can J Chem 1992, 70, 612.