Počet záznamů: 1

Free-Energy Simulations of Hydrogen Bonding versus Stacking of Nucleobases on a Graphene Surface

  1. 1.
    0367779 - UOCHB-X 2012 RIV US eng J - Článek v odborném periodiku
    Spiwok, V. - Hobza, Pavel - Řezáč, Jan
    Free-Energy Simulations of Hydrogen Bonding versus Stacking of Nucleobases on a Graphene Surface.
    Journal of Physical Chemistry C. Roč. 115, č. 40 (2011), s. 19455-19462 ISSN 1932-7447
    Grant CEP: GA MŠk LC512
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: nucleobases * graphene * stacking
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 4.805, rok: 2011

    It has been demonstrated by molecular modeling and experiments that free nucleic acid bases form hydrogen-bonded complexes in vacuum but prefer pi-pi stacking in partially and fully solvated systems. Here we show using molecular dynamics simulations and metadynamics that the addition of a surface (in this case a nanographene monolayer) reverts the situation from stacking back to hydrogen bonding. Watson-Crick as well as several non-Watson-Crick base pairs lying on a graphene surface are significantly more stable in a water environment than a pi-pi-pi stacked graphene-base-base assembly. It illustrates that the thermodynamics of nucleobase interactions results from a fine balance among hydrogen bonding, stacking, and solvation, and that these effects must be considered in molecular design.
    Trvalý link: http://hdl.handle.net/11104/0202332