Počet záznamů: 1

Conformational energies of DNA sugar-phosphate backbone: Reference QM calculations and a comparison with density functional theory and molecular mechanics

  1. 1.
    0356082 - BFU-R 2011 RIV US eng J - Článek v odborném periodiku
    Mládek, Arnošt - Šponer, Judit E. - Jurečka, P. - Banáš, P. - Otyepka, M. - Svozil, D. - Šponer, Jiří
    Conformational energies of DNA sugar-phosphate backbone: Reference QM calculations and a comparison with density functional theory and molecular mechanics.
    Journal of Chemical Theory and Computation. Roč. 6, č. 12 (2010), s. 3817-3835 ISSN 1549-9618
    Grant CEP: GA AV ČR(CZ) IAA400040802; GA ČR(CZ) GA203/09/1476; GA ČR(CZ) GAP208/10/2302
    Grant ostatní: GA ČR(CZ) GD203/09/H046; GA MŠk(CZ) LC06030; GA MŠk(CZ) LC512
    Výzkumný záměr: CEZ:AV0Z50040507; CEZ:AV0Z50040702
    Klíčová slova: intramolecular hydrogen-bonds * main-group thermochemistry * set superposition error
    Kód oboru RIV: BO - Biofyzika
    Impakt faktor: 5.138, rok: 2010

    The study investigates electronic structure and gas-phase energetics of the DNA sugar-phosphate backbone via advanced quantum chemical (QM) methods. The analysis has been carried out on biologically relevant backbone conformations composed of 11 canonical BI-DNA structures, 8 pathological structures with R/γ torsion angles in the g+/t region, and 3 real noncanonical γ-trans structures occurring in the loop region of guanine quadruplex DNA. The influence of backbone conformation on the intrinsic energetics was primarily studied using a model system consisting of two sugar moieties linked together via a phosphodiester bond (SPSOM model). To get the conformation of the studied system fully under control, for each calculation we have frozen majority of the dihedral angles to their target values. CCSD(T) energies extrapolated to the complete basis set were utilized as reference values.
    Trvalý link: http://hdl.handle.net/11104/0194699