Tautomerization in the UDP-galactopyranose mutase mechanism: A DFT-cluster and QM/MM investigation

Journal of Physical Chemistry B

Volumn 116, Issue 48, 2012, Pages 14040-14050

  Huang, Wenjuan ^a   Gauld, James W ^a  

^a UNIVERSITY OF WINDSOR   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SITE; CELL WALL BIOSYNTHESIS; CHEMICAL MODEL; DENSITY FUNCTIONAL THEORIES (DFT); ELECTROSTATIC EFFECT; FIVE-MEMBERED RINGS; FLAVOENZYMES; GALACTOSE MOIETIES; INTERCONVERSIONS; OH GROUP; PATHOGENIC BACTERIUM; RATE-LIMITING STEPS; RING OPENING; SCHIFF BASE FORMATION; SCHIFF-BASE; TAUTOMERIZATIONS; UDP-GALACTOPYRANOSE;

BIOCHEMISTRY; DENSITY FUNCTIONAL THEORY; MOLECULAR MODELING;

FUNCTIONAL GROUPS;

DRUG DERIVATIVE; GALACTOSE; MUTASE; PROTON; RIBOFLAVIN DERIVATIVE; UDP GALACTOPYRANOSE MUTASE; UDP-GALACTOPYRANOSE MUTASE; URIDINE DIPHOSPHATE; URIDINE DIPHOSPHATE GALACTOFURANOSE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ENZYMOLOGY; KLEBSIELLA PNEUMONIAE; METABOLISM; PROTEIN CONFORMATION; QUANTUM THEORY;

FLAVINS; GALACTOSE; INTRAMOLECULAR TRANSFERASES; KLEBSIELLA PNEUMONIAE; MODELS, MOLECULAR; PROTEIN CONFORMATION; PROTONS; QUANTUM THEORY; URIDINE DIPHOSPHATE;

EID: 84870842604     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp310952c     Document Type: Article

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