Number of the records: 1
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 - Journal Article
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
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : reaction mechanism * QM/MM calculations * MnSOD * multireference calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.471, year: 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.
Permanent Link: http://hdl.handle.net/11104/0005267
Number of the records: 1