Recent Trends in Quantum Chemical Modeling of Enzymatic Reactions

被引：209

作者：

Himo, Fahmi ^{[1
]}

机构：

[1] Stockholm Univ, Arrhenius Lab, Dept Organ Chem, SE-10691 Stockholm, Sweden

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2017年 / 139卷 / 20期

基金：

瑞典研究理事会;

关键词：

NITRIC-OXIDE REDUCTASE; LIMONENE EPOXIDE HYDROLASE; COUPLED ELECTRON-TRANSFER; REACTION-MECHANISM; CATALYTIC MECHANISM; ACTIVE-SITE; TRANSITION-STATES; CLUSTER APPROACH; HYDROXYLATION; DISPERSION;

D O I：

10.1021/jacs.7b02671

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The quantum chemical cluster approach is a powerful method for investigating enzymatic reactions. Over the past two decades, a large number of highly diverse systems have been studied and a great wealth of mechanistic insight has been developed using this technique. This Perspective reviews the current status of the methodology. The latest technical developments are highlighted, and challenges are discussed. Some recent applications are presented to illustrate the capabilities and progress of this approach, and likely future directions are outlined.

引用

页码：6780 / 6786

页数：7

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