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.

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.
COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1
720
723
Stenta, Marco; Calvaresi, Matteo; Altoè, P.; Spinelli, Domenico; Garavelli, Marco; Bottoni, Andrea
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11585/59879
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