QM and QM-FE simulations on reactions of relevance to enzyme catalysis:: trypsin, catechol O-methyltransferase, β-lactamase and pseudouridine synthase

被引：10

作者：

Lee, TS ^{[1
]}

Massova, I ^{[1
]}

Kuhn, B ^{[1
]}

Kollman, PA ^{[1
]}

机构：

[1] Univ Calif San Francisco, Dept Pharmaceut Chem, San Francisco, CA 94143 USA

来源：

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 | 2000年 / 03期

关键词：

D O I：

10.1039/a907793f

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The application of the quantum mechanics-free energy hybrid technique (QM-FE) to calculate the free energy changes in two enzymatic reaction systems, trypsin and catechol O-methyltransferase (COMT) is reported. The results rationalize the observed rate enhancements by comparing the reactions in enzyme and in aqueous solution. Quantum mechanical studies of the model systems of beta-lactamase and pseudouridine synthase systems are also presented. For beta-lactamase, the effect of solvation on hydrolysis and methanolysis of beta-lactams has been investigated. For pseudouridine synthase, the first steps of two different proposed mechanisms have been modeled.

引用

页码：409 / 415

页数：7

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