Brønsted-Evans-Polanyi relationships for C-C bond forming and C-C bond breaking reactions in thiamine-catalyzed decarboxylation of 2-keto acids using density functional theory

Journal of Molecular Modeling

Volumn 18, Issue 1, 2012, Pages 145-150

  Assary, Rajeev Surendran ^a,b   Broadbelt, Linda J ^a   Curtiss, Larry A ^b  

^a Northwestern University   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

BEP relationship; Density functional theory; Enzyme catalysis

Indexed keywords

OXOACID; THIAMINE;

ARTICLE; BIOTRANSFORMATION; CHEMICAL BOND; CHEMICAL REACTION KINETICS; DECARBOXYLATION; DENSITY FUNCTIONAL THEORY; ENERGY; ENZYME MECHANISM; ENZYME SUBSTRATE COMPLEX; PRIORITY JOURNAL; QUANTUM CHEMISTRY; REACTION ANALYSIS;

BINDING SITES; CATALYSIS; DECARBOXYLATION; KETO ACIDS; KINETICS; MODELS, CHEMICAL; STRUCTURE-ACTIVITY RELATIONSHIP; THIAMINE;

EID: 84856278114     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1062-z     Document Type: Article

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