Computing kinetic isotope effects for chorismate mutase with high accuracy. A new DFT/MM strategy

Journal of Physical Chemistry B

Volumn 109, Issue 9, 2005, Pages 3707-3710

  Martí, Sergio ^a   Moliner, Vicent ^a   Tuñón, Iñaki ^b   Williams, Ian H ^c  

^a UNIVERSITAT JAUME I   (Spain)

^b UNIVERSITY OF VALENCIA   (Spain)

^c University of Bath Claverton Down   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BOND CLEAVAGE; DENSITY FUNCTION THEORY (DFT); QUANTUM REGION; TRANSITION STATE (TS);

CATALYSIS; CHEMICAL BONDS; COSTS; ISOTOPES; MOLECULAR STRUCTURE; NUCLEAR MAGNETIC RESONANCE; OPTIMIZATION; POLARIZATION; POTENTIAL ENERGY; QUANTUM THEORY; SUBSTITUTION REACTIONS;

ENZYMES;

CHORISMATE MUTASE; ISOTOPE;

ARTICLE; CHEMISTRY; KINETICS; QUANTUM THEORY;

CHORISMATE MUTASE; ISOTOPES; KINETICS; QUANTUM THEORY;

EID: 15544388511     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp044387u     Document Type: Article

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