Role of the variable active site residues in the function of thioredoxin family oxidoreductases

Journal of Computational Chemistry

Volumn 30, Issue 5, 2009, Pages 710-724

  Carvalho, Alexandra T P ^a   Fernandes, Pedro A ^a   Swart, Marcel ^b,c,d   Van Stralen, Joost N P ^b   Bickelhaupt, F Matthias ^b   Ramos, Maria J ^a  

^a UNIVERSITY OF PORTO   (Portugal)

^b VU UNIVERSITY AMSTERDAM   (Netherlands)

^c INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

^d UNIVERSITY OF GIRONA   (Spain)

Author keywords

Density functional calculations; Disulfide; Enzyme catalysis; Molecular dynamics; Reaction mechanisms

Indexed keywords

ACTIVE SITE RESIDUES; ACTIVE SITES; CHEMICAL EQUILIBRIUMS; DENSITY FUNCTIONAL CALCULATIONS; DISULFIDE; ELECTROSTATIC EFFECTS; ENZYME CATALYSIS; FINE TUNING; ISOMERASES; ISOMERIZATION REACTIONS; MOLECULAR LEVELS; MOLECULAR SOURCES; NUCLEOPHILICITY; OXIDOREDUCTASES; PHYSIOLOGICAL FUNCTIONS; QUANTUM-MECHANICAL CALCULATIONS; REACTION MECHANISMS; REDOX POTENTIALS; REDUCTANT; REDUCTION REACTIONS; THIOLATE; THIOLATES; THIOREDOXIN; THREE-DIMENSIONAL STRUCTURES;

CATALYSIS; CATALYSTS; CATALYTIC OXIDATION; DYNAMICS; ELECTRON TRANSITIONS; ISOMERIZATION; ISOMERS; MECHANISMS; MOLECULAR DYNAMICS; OXIDATION; PHASE EQUILIBRIA; REACTION KINETICS; SELF ASSEMBLED MONOLAYERS; THREE DIMENSIONAL;

ENZYMES;

CYSTEINE; OXIDOREDUCTASE; THIOREDOXIN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ENZYME ACTIVE SITE; METABOLISM; OXIDATION REDUCTION REACTION; QUANTUM THEORY; THERMODYNAMICS;

CATALYTIC DOMAIN; CYSTEINE; MODELS, MOLECULAR; OXIDATION-REDUCTION; OXIDOREDUCTASES; QUANTUM THEORY; THERMODYNAMICS; THIOREDOXINS;

EID: 64549135410     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21086     Document Type: Article

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