A DFT study of solvation effects on the tautomeric equilibrium and catalytic ylide generation of thiamin models

Journal of Computational Chemistry

Volumn 29, Issue 7, 2008, Pages 1037-1047

  Lie, Mette Alstrup ^a   Schiøtt, Birgit ^a  

^a AARHUS UNIVERSITY   (Denmark)

Author keywords

Cofactor activation; Proton transfer; Solvent effects; Tautomeric equilibrium; Thiamin

Indexed keywords

DENSITY FUNCTIONAL THEORY; ENZYMES; PROTON TRANSFER; SOLVENTS;

COFACTOR ACTIVATION; SOLVENT EFFECTS; TAUTOMERIC EQUILIBRIUMS; THIAMIN;

VITAMINS;

1,2 DICHLOROETHANE; COCARBOXYLASE; CYCLOHEXANE; CYCLOHEXANE DERIVATIVE; ETHER DERIVATIVE; SOLVENT; WATER;

ARTICLE; CATALYSIS; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; GAS; ISOMERISM; SOLUBILITY; SYNTHESIS; X RAY CRYSTALLOGRAPHY;

CATALYSIS; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; CYCLOHEXANES; ETHERS; ETHYLENE DICHLORIDES; GASES; ISOMERISM; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; SOLUBILITY; SOLVENTS; THIAMINE PYROPHOSPHATE; WATER;

EID: 42149146892     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20860     Document Type: Article

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