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

0194773 - UOCHB-X 20030079 RIV US eng J - Článek v odborném periodiku
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
Grant CEP: GA ČR GA203/01/0832; GA AV ČR IAA4055103; GA MŠMT LN00A032
Výzkumný záměr: CEZ:AV0Z4055905
Klíčová slova: DFT * transition metal * metalloproteins
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 1.171, rok: 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.
Trvalý link: http://hdl.handle.net/11104/0090444