Počet záznamů: 1

Strength and Character of Halogen Bonds in Protein-Ligand Complexes

  1. 1.
    0367943 - UOCHB-X 2012 RIV US eng J - Článek v odborném periodiku
    Riley, Kevin Eugene - Hobza, Pavel
    Strength and Character of Halogen Bonds in Protein-Ligand Complexes.
    Crystal Growth & Design. Roč. 11, č. 10 (2011), s. 4272-4278 ISSN 1528-7483
    Grant CEP: GA MŠk LC512
    Grant ostatní: Research and Development for Innovations of European Social Fund(XE) CZ.1.05/2.1.00/03.0058
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: halogen bond * protein-ligand complexes * calculations
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 4.720, rok: 2011

    In this study we investigate the strength and character of eight halogen bonding interactions from six protein-ligand complexes. The halogen bonding complexes investigated here were selected because of their favorable halogen bond characteristics. Interaction energies of model systems derived from protein_ligand complexes are computed at the MP2/aug-cc-pVDZ level of theory, and the relative contributions of electrostatics and dispersion are estimated by computing ÄE(HF)/ÄE(MP2) ratios. The relationship between these ratios and DFT-SAPT Eelec/Edisp results is calibrated using smaller model systems in order to gain a qualitative understanding of the relative roles that electrostatics and dispersion play in these halogen bonds.
    Trvalý link: http://hdl.handle.net/11104/0006692