Dynamic effects on reaction rates in a Michael addition catalyzed by chalcone isomerase. Beyond the frozen environment approach

Journal of the American Chemical Society

Volumn 130, Issue 23, 2008, Pages 7477-7488

  Ruiz Pernía, J Javier ^a   Tuñón, Iñaki ^a   Moliner, Vicente ^b   Hynes, James T ^c,d   Roca, Maite ^e  

^a UNIVERSITY OF VALENCIA   (Spain)

^b UNIVERSITAT JAUME I   (Spain)

^c ECOLE NORMALE SUPÉRIEURE   (France)

^d UNIVERSITY OF COLORADO   (United States)

^e UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CATALYSIS; CHARGE TRANSFER; DEGREES OF FREEDOM (MECHANICS); ELECTRIC FIELDS; ENZYMES; MOLECULAR DYNAMICS; MOLECULES; OXYGEN; REACTION RATES; SOLUTIONS;

CARBON-OXYGEN BONDS; INTERMOLECULAR INTERACTIONS; MICHAEL ADDITION REACTIONS; NORMAL MODE ANALYSIS; RARE EVENT SIMULATION; REACTION COORDINATES; TRANSMISSION COEFFICIENTS; UNCATALYZED REACTIONS;

ADDITION REACTIONS;

6' DEOXYCHALCONE; CARBON; CARBONYL DERIVATIVE; CHALCONE DERIVATIVE; CHALCONE ISOMERASE; FLAVANONE; ISOMERASE; OXYGEN; WATER;

ARTICLE; CATALYSIS; ELECTRIC FIELD; MICHAEL ADDITION; MOLECULAR DYNAMICS; SOLVATION;

EID: 44949134134     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja801156y     Document Type: Article

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