Počet záznamů: 1

Semiempirical Quantum Mechanical Method PM6-DH2X Describes the Geometry and Energetics of CK2-Inhibitor Complexes Involving Halogen Bonds Well, While the Empirical Potential Fails

  1. 1.
    0368063 - UOCHB-X 2012 RIV US eng J - Článek v odborném periodiku
    Dobeš, Petr - Řezáč, Jan - Fanfrlík, Jindřich - Otyepka, M. - Hobza, Pavel
    Semiempirical Quantum Mechanical Method PM6-DH2X Describes the Geometry and Energetics of CK2-Inhibitor Complexes Involving Halogen Bonds Well, While the Empirical Potential Fails.
    Journal of Physical Chemistry B. Roč. 115, č. 26 (2011), s. 8581-8589 ISSN 1520-6106
    Grant CEP: GA MŠk LC512; GA ČR GAP208/11/0295
    Grant ostatní:European Social Fund(XE) CZ.1.05/2.1.00/03.0058
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: PM6-DH2X * halogen bonding * scoring
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 3.696, rok: 2011

    Complexes of CK2 protein kinase with halogenated inhibitors were investigated by means of the advanced semiempirical quantum mechanical PM6-DH2X method. The PM6-DH2X method provides reliable geometries of the CK2 protein kinase-inhibitor complexes that agree well with the X-ray crystal structures. When the Amber empirical potential is applied, this agreement becomes considerably worse. Similarly, the binding free energies determined by the PM6-DH2X SQM method are much closer to the experimental inhibition constants than those based on the Amber empirical potential.
    Trvalý link: http://hdl.handle.net/11104/0006699