0194773 - UOCHB-X 20030079 RIV US eng J - Journal Article
Rulíšek, Lubomír - Havlas, Zdeněk
Using DFT methods for the prediction of the structure and energetics of metal-binding sites in metalloproteins.
International Journal of Quantum Chemistry. Roč. 91, - (2003), s. 504-510. ISSN 0020-7608. E-ISSN 1097-461X
R&D Projects: GA ČR GA203/01/0832; GA AV ČR IAA4055103; GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4055905
Keywords : DFT * transition metal * metalloproteins
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.171, year: 2003

An example of the application of DFT methods for the quantitative estimates of complexation energies of several TM ions (Co 2+ , Ni 2+ , Cu 2+ , Zn 2+ , Cd 2+ , and Hg 2+ ) in general metal-binding sites in metalloproteins is presented.
Permanent Link: http://hdl.handle.net/11104/0090444