Počet záznamů: 1
Interaction of Metal Ions with Biomolecular Ligands: How Accurate Are Calculated Free Energies Associated with Metal Ion Complexation?
- 1.0367523 - ÚOCHB 2012 RIV US eng J - Článek v odborném periodiku
Gutten, Ondrej - Beššeová, Ivana - Rulíšek, Lubomír
Interaction of Metal Ions with Biomolecular Ligands: How Accurate Are Calculated Free Energies Associated with Metal Ion Complexation?
Journal of Physical Chemistry A. Roč. 115, č. 41 (2011), s. 11394-11402. ISSN 1089-5639. E-ISSN 1520-5215
Grant CEP: GA MŠMT LC512
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: metal-ion selectivity * theoretical calculations * stability constants
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.946, rok: 2011
The performance of the /ab initio/ and DFT electronic structure methods available and recent solvation models in calculations of the energetics associated with metal ion complexation was critically evaluated. An attempt has been made to theoretically calculate the stability constants of the bioinorganic systems.
Trvalý link: http://hdl.handle.net/11104/0006679
Počet záznamů: 1