Technical aspects of quantum chemical modeling of enzymatic reactions: the case of phosphotriesterase

被引：62

作者：

Chen, Shi-Lu ^{[1
,2
]}

Fang, Wei-Hai ^{[2
]}

Himo, Fahmi ^{[1
]}

机构：

[1] Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem, S-10691 Stockholm, Sweden

[2] Beijing Normal Univ, Coll Chem, Beijing 100875, Peoples R China

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2008年 / 120卷 / 4-6期

关键词：

D O I：

10.1007/s00214-008-0430-y

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Quantum chemical methods are today a powerful tool in the study of enzymatic reaction mechanisms. In this paper we evaluate the adequacy of some of the technical approximations frequently used in the modeling of enzyme reactions with high level methods. These include the choice of basis set for geometry optimizations and energy evaluation, the choice of dielectric constant to model the enzyme surrounding, and the effects of locking the centers of truncation. As a test case, we choose the phosphotriesterase enzyme, which is a binuclear zinc enzyme that catalyzes the hydrolysis of organophosphate triesters.

引用

页码：515 / 522

页数：8

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