Počet záznamů: 1

Microhydration of guanine … cytosine base pairs, a theoretical study on the role of water in stability, structure and tautomeric equilibrium

  1. 1.
    0328010 - UOCHB-X 2010 RIV GB eng J - Článek v odborném periodiku
    Zelený, Tomáš - Hobza, Pavel - Kabeláč, Martin
    Microhydration of guanine … cytosine base pairs, a theoretical study on the role of water in stability, structure and tautomeric equilibrium.
    Physical Chemistry Chemical Physics. Roč. 11, č. 18 (2009), s. 3430-3435 ISSN 1463-9076
    Grant CEP: GA MŠk LC512; GA AV ČR IAA400550808
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: ab initio calculations * base pairs * guanine * cytosine * hydration
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 4.116, rok: 2009

    The potential energy surfaces of guanine...cytosine complexes and microhydrated guanine... cytosine were investigated by the molecular dynamics/ quenching method (MD/Q), using the AMBER force field, The calculations were conducted for all the possible combinations of the four most stable tautomers of guanine and three of cytosine (covering the canonical forms in both cases). The most stable structures found at the empirical potential energy surfaces were fully reoptimised at the second-order Møller–Plesset perturbation theory as well as using the density functional method The rising number of water molecules leads to smaller differences between the stability of the various combinations of the tautomers of bases in the base pairs.
    Trvalý link: http://hdl.handle.net/11104/0174422