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

Journal of Physical Chemistry B

Volumn 113, Issue 17, 2009, Pages 6074-6086

  Srnec, Martin ^a   Aquilante, Francesco ^c   Ryde, Ulf ^b   Rulíšek, Lubomír ^a  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^b LUND UNIVERSITY   (Sweden)

^c UNIVERSITY OF GENEVA   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

COORDINATION REACTIONS; DENSITY FUNCTIONAL THEORY; FREE RADICAL REACTIONS; HYDROGEN; HYDROGEN PEROXIDE; MANGANESE; MANGANESE COMPOUNDS; MECHANISMS; MOLECULAR MECHANICS; MOLECULAR OXYGEN; OXIDATION; SPHERES;

ACTIVATION BARRIERS; ASSOCIATIVE MECHANISMS; BARRIER HEIGHTS; CONICAL INTERSECTION; ENZYMATIC ACTION; MANGANESE IONS; MANGANESE SUPEROXIDE DISMUTASE; MOLECULAR MECHANICALS; MOLECULAR MECHANICS CALCULATIONS; MULTI REFERENCE; OXIDATION AND REDUCTION; PLAUSIBLE MODEL; QUANTUM CHEMICAL; QUINTET STATE; REACTION MECHANISM; REACTION PATHWAYS; SINGLE-POINT ENERGY; SUPEROXIDE RADICAL; THEORETICAL STUDY; TWO-STATE;

REACTION RATES;

EID: 66349088253     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp810247u     Document Type: Article

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