Comparative Quantum Mechanics/Molecular Mechanics (QM/MM) and density functional theory calculations on the oxo-iron species of taurine/α- ketoglutarate dioxygenase

Journal of Physical Chemistry A

Volumn 112, Issue 11, 2008, Pages 2464-2468

  Godfrey, Elizabeth ^a   Porro, Cristina S ^a   De Visser, Sam P ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHEMICAL PROPERTIES; CHEMICAL REACTIONS; ENZYMES; FOOD ADDITIVES; HYDROGEN; HYDROGEN BONDS; IRON; KETONES; MECHANICS; MOLECULAR MECHANICS; PHOTOACOUSTIC EFFECT; PROBABILITY DENSITY FUNCTION; SPIN DYNAMICS;

(PL) PROPERTIES; ACTIVE SITES; ACTIVE SPECIES; AMERICAN CHEMICAL SOCIETY (ACS); DENSITY FUNCTIONAL THEORY (DFT) CALCULATIONS; DENSITY-FUNCTIONAL (DF); DIOXYGENASE; ELECTRONIC BEHAVIORS; ELECTRONIC REPRESENTATIONS; HISTIDINE LIGANDS; HYDROGEN BONDING INTERACTIONS; IRON(IV) SPECIES; KETOGLUTARATE; OPTIMIZED GEOMETRIES; REACTION BARRIERS; RELATIVE ENERGIES; SALT BRIDGES; SPIN STATES; TAURINE (TAU);

DENSITY FUNCTIONAL THEORY;

2 OXOGLUTARIC ACID; ALPHA-KETOGLUTARIC ACID; IRON; MIXED FUNCTION OXIDASE; TAURINE; TAURINE ALPHA KETOGLUTARATE DIOXYGENASE; TAURINE-ALPHA-KETOGLUTARATE DIOXYGENASE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; QUANTUM THEORY;

IRON; KETOGLUTARIC ACIDS; MIXED FUNCTION OXYGENASES; MODELS, CHEMICAL; MODELS, MOLECULAR; QUANTUM THEORY; TAURINE;

EID: 41649097452     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp710999v     Document Type: Article

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