Počet záznamů: 1

Interaction of Metal Ions with Biomolecular Ligands: How Accurate Are Calculated Free Energies Associated with Metal Ion Complexation?

  1. 1.
    0367523 - UOCHB-X 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
    Grant CEP: GA MŠk 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