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Reaction mechanism of manganese superoxide dismutase studied by combined quantum and molecular mechanical calculations and multiconfigurational methods
- 1.0326492 - ÚOCHB 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. E-ISSN 1520-5207
Grant CEP: GA MŠMT 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
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