Počet záznamů: 1

On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H...pi): WFT and DFT Calculations

  1. 1.
    0342586 - UOCHB-X 2011 RIV US eng J - Článek v odborném periodiku
    Riley, K. E. - Pitoňák, Michal - Černý, Jiří - Hobza, Pavel
    On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H...pi): WFT and DFT Calculations.
    Journal of Chemical Theory and Computation. Roč. 6, č. 1 (2010), s. 66-80 ISSN 1549-9618
    Grant CEP: GA MŠk LC512
    Výzkumný záměr: CEZ:AV0Z40550506; CEZ:AV0Z50520701
    Klíčová slova: biomolecular binding motifs * geometry * hydrogen-bonding
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 5.138, rok: 2010

    The strengths of noncovalent interactions are generally very sensitive to a number of geometric parameters. Among the most important of these parameters is the separation between the interacting moieties (in the case of an intermolecular interaction, this would be the intermolecular separation). Most works seeking to characterize the properties of intermolecular interactions are mainly concerned with binding energies obtained at the potential energy minimum (as determined at some particular level of theory). In this work, in order to extend our understanding of these types of noncovalent interactions, we investigate the distance dependence of several types of intermolecular interactions, these are hydrogen bonds, stacking interactions, dispersion interactions, and X-H...pi interactions.
    Trvalý link: http://hdl.handle.net/11104/0185284
    Název souboruStaženoVelikostKomentářVerzePřístup
    Riley_JChemTheorComput_6_66_10.pdf92.7 MBVydavatelský postprintvyžádat