Modeling enzyme reactivity in organic solvents and water through computer simulations

被引：22

作者：

Colombo, G ^{[1
]}

Carrea, G ^{[1
]}

机构：

[1] CNR, Ist Chim Riconoscimento Mol, I-20131 Milan, Italy

来源：

JOURNAL OF BIOTECHNOLOGY | 2002年 / 96卷 / 01期

关键词：

molecular modeling; structure; reactivity of enzymes; organic solvents; QM/MM methods;

D O I：

10.1016/S0168-1656(02)00034-2

中图分类号：

Q81 [生物工程学（生物技术）]; Q93 [微生物学];

学科分类号：

071005 ; 0836 ; 090102 ; 100705 ;

摘要：

In this article, we review how molecular modeling techniques can be used to shed light on how water and organic solvents influence the reactivity of enzymes. The application of thermodynamics-based models allowed the first qualitative predictions on the selectivity of many reaction types. However, it was with the application of quantum mechanical/molecular mechanical (QM/MM) methods that quantitative models of actual reactivity patterns could be realistically formulated. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：23 / 33

页数：11

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