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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 - Journal Article
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
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : metal-ion selectivity * theoretical calculations * stability constants
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.946, year: 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.
Permanent Link: http://hdl.handle.net/11104/0006679
Number of the records: 1