The catalytic activity of an interesting enzyme (involved in the life cycle of the Trypanosoma Cruzi eucariotic parasite) has been elucidated by mean of a QM/MM study. The reaction mechanism of the stereo‐inversion of the substrate has been studied by characterizing the associated PES. The nature of the found critical point has been checked by means of numerical frequencies calculations. The role of the various residues in the catalysis has been pointed out.
Stenta, M., Calvaresi, M., Altoè, P., Spinelli, D., Garavelli, M., Bottoni, A. (2007). The Catalytic Activity of Proline Racemase: a QM/MM Study. New York : American Institute Of Physics [10.1063/1.2836190].
The Catalytic Activity of Proline Racemase: a QM/MM Study
STENTA, MARCO;CALVARESI, MATTEO;SPINELLI, DOMENICO;GARAVELLI, MARCO;BOTTONI, ANDREA
2007
Abstract
The catalytic activity of an interesting enzyme (involved in the life cycle of the Trypanosoma Cruzi eucariotic parasite) has been elucidated by mean of a QM/MM study. The reaction mechanism of the stereo‐inversion of the substrate has been studied by characterizing the associated PES. The nature of the found critical point has been checked by means of numerical frequencies calculations. The role of the various residues in the catalysis has been pointed out.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
