Theoretical studies of metal ion selectivity. 2. DFT calculations of complexation energies of selected transition metal ions (Co2+, Ni2+, Cu2+, Zn2+, Cd2+, and Hg2+) in metal-binding sites of metalloproteins

Journal of Physical Chemistry A

Volumn 106, Issue 15, 2002, Pages 3855-3866

  Rulíšek, Lubomír ^a   Havlas, Zdeněk ^a  

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

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION ENERGY; DENSITY FUNCTIONAL THEORY; METAL ION SELECTIVITY; METAL-BINDING SITES; METALLOPROTEINS; SOFTWARE PACKAGE GAUSSIAN 98;

CADMIUM; COBALT; COMPLEXATION; COMPUTATIONAL METHODS; COPPER; MERCURY (METAL); MOLECULAR STRUCTURE; NICKEL; ZINC;

POSITIVE IONS;

EID: 0037129465     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp013951n     Document Type: Article

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