Počet záznamů: 1  

Hoogsteen and Stacked Structures of the 9-Methyladenine...1-Methylthymine Pair are Populated Equally at Experimental Conditions: Ab initio and Molecular Dynamics Study

  1. 1.
    0181123 - UFCH-W 20010030 RIV US eng J - Článek v odborném periodiku
    Ryjáček, F. - Enkvist, Ola - Vacek, Jaroslav - Kratochvíl, Martin - Hobza, Pavel
    Hoogsteen and Stacked Structures of the 9-Methyladenine...1-Methylthymine Pair are Populated Equally at Experimental Conditions: Ab initio and Molecular Dynamics Study.
    Journal of Physical Chemistry A. Roč. 105, č. 7 (2001), s. 1197-1202. ISSN 1089-5639. E-ISSN 1520-5215
    Grant CEP: GA ČR GA203/00/0633; GA ČR GA203/99/P049; GA AV ČR IAA4040904
    Výzkumný záměr: CEZ:AV0Z4040901
    Klíčová slova: ab initio calculations * molecular dynamics simulations * 9-methyladenine...1-methylthymine base pair
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.630, rok: 2001

    The potential energy surface of the 9-methyladenine...1-methylthymine nucleid acid base pair was investigated using molecular dynamics/guenching method utilizing the Cornell et al. empirical force field. The accuracy of the stabilization energies evaluated with Cornell et. al. empirical force field was verified by comparing them with correlated ab initio stabilization energies and good agreement was found for hydrogen-bonded as well as stacked pairs.
    Trvalý link: http://hdl.handle.net/11104/0001863

     
     

Počet záznamů: 1  

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