Počet záznamů: 1

On the geometry and electronic structure of the As-DNA backbone

  1. 1.
    0366151 - BFU-R 2012 RIV US eng J - Článek v odborném periodiku
    Mládek, Arnošt - Šponer, Jiří - Sumpter, B.G. - Fuentes-Cabrera, M. - Šponer, Judit E.
    On the geometry and electronic structure of the As-DNA backbone.
    Journal of Physical Chemistry Letters. Roč. 2, č. 5 (2011), s. 389-392 ISSN 1948-7185
    Grant CEP: GA MŠk(CZ) LC06030; GA AV ČR(CZ) IAA400040802; GA ČR(CZ) GAP208/10/2302; GA ČR(CZ) GA203/09/1476; GA ČR(CZ) GAP208/11/1822; GA ČR(CZ) GD203/09/H046
    Výzkumný záměr: CEZ:AV0Z50040507; CEZ:AV0Z50040702
    Klíčová slova: quantum chemistry * DFT * backbone
    Kód oboru RIV: BO - Biofyzika
    Impakt faktor: 6.213, rok: 2011

    High-level quantum chemical calculations have been applied to investigate the geometry and electronic properties of the arsenate analogue of the DNA backbone. The optimized geometries as well as hyperconjugation effects along the C30-O30-X-O50-C50 linkage (X=P,As) exhibit a remarkable similarity for both arsenates and phosphates.
    Trvalý link: http://hdl.handle.net/11104/0201226