The catalytic activity of proline racemase: a QM/MM study

被引：0

作者：

Stenta, Marco ^{[1
]}

Calvaresi, Matteo ^{[2
]}

Altoe, Piero ^{[2
]}

Spinelli, Domenico ^{[1
]}

Garavelli, Marco ^{[2
]}

Bottoni, Andrea ^{[2
]}

机构：

[1] Univ Bologna, Dipartimento Chim Organ A Mangini, Via San Giacomo 11, I-40126 Bologna, Italy

[2] Univ Bologna, Dipartimento Chim G Ciamician, Via Selmi 2, I-40126 Bologna, Italy

来源：

COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B | 2007年 / 2卷

关键词：

QM/MM; reaction mechanisms; proline racemase; Tripanosoma Cruzi; DFT; enzymatic processes;

D O I：

暂无

中图分类号：

TP3 [计算技术、计算机技术];

学科分类号：

0812 ;

摘要：

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

引用

页码：720 / +

页数：3

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