Počet záznamů: 1

Reaction mechanism of manganese superoxide dismutase studied by combined quantum and molecular mechanical calculations and multiconfigurational methods

  1. 1.
    0326492 - UOCHB-X 2010 RIV US eng J - Článek v odborném periodiku
    Srnec, Martin - Aquilante, F. - Ryde, U. - Rulíšek, Lubomír
    Reaction mechanism of manganese superoxide dismutase studied by combined quantum and molecular mechanical calculations and multiconfigurational methods.
    Journal of Physical Chemistry B. Roč. 113, č. 17 (2009), s. 6074-6086 ISSN 1520-6106
    Grant CEP: GA MŠk LC512
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: reaction mechanism * QM/MM calculations * MnSOD * multireference calculations
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 3.471, rok: 2009

    In this study, we have modeled and compared four reaction pathways (one associative, one dissociative and two second-sphere) of MnSOD in a protein environment using the QM/MM approach (combined quantum and molecular mechanics calculations) at the density functional theory level. This enabled us to describe and understand the reaction mechanism of this enzyme at the atomic and electronic level.
    Trvalý link: http://hdl.handle.net/11104/0005267