Počet záznamů: 1

Stretched DNA Investigated Using Molecular-Dynamics and Quantum-Mechanical Calculations

  1. 1.
    0342611 - UOCHB-X 2011 RIV US eng J - Článek v odborném periodiku
    Řezáč, Jan - Hobza, Pavel - Harris, S. A.
    Stretched DNA Investigated Using Molecular-Dynamics and Quantum-Mechanical Calculations.
    Biophysical Journal. Roč. 98, č. 1 (2010), s. 101-110 ISSN 0006-3495
    Grant CEP: GA MŠk LC512
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: mechanical properties of DNA * DNA melting * molecular dynamics
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 4.218, rok: 2010

    We combined atomistic molecular-dynamics simulations with quantum-mechanical calculations to investigate the sequence dependence of the stretching behavior of duplex DNA. Our quantum-mechanical/molecular-mechanical approach demonstrates that molecular-mechanical force fields are able to describe both the backbone and base-base interactions within the highly distorted nucleic acid structures produced by stretching the DNA just as well as these force fields describe relaxed DNA conformations. The molecular-dynamics simulations indicate that the force-induced melting pathway is sequence-dependent and is influenced by the availability of noncanonical hydrogen-bond interactions that can assist the disassociation of the DNA basepairs.
    Trvalý link: http://hdl.handle.net/11104/0185302