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• W1976811492 abstract "The reaction mechanism of cis-3-chloroacrylic acid dehalogenase (cis-CaaD) is studied using the B3LYP density functional theory method. This enzyme catalyzes the hydrolytic dehalogenation of cis-3-chloroacrylic acid to yield malonate semialdehyde and HCl. The uncatalyzed reaction is first considered, and excellent agreement is found between the calculated barrier and the measured rate constant. The enzymatic reaction is then studied with an active site model consisting of 159 atoms. The results suggest an alternative mechanism for cis-CaaD catalysis and different roles for some active site residues in this mechanism." @default.
• W1976811492 created "2016-06-24" @default.
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• W1976811492 date "2009-09-16" @default.
• W1976811492 modified "2023-09-27" @default.
• W1976811492 title "Reaction Mechanism of <i>cis</i>-3-Chloroacrylic Acid Dehalogenase: A Theoretical Study" @default.
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• W1976811492 doi "https://doi.org/10.1021/bi900879a" @default.
• W1976811492 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/2798121" @default.
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