The working mechanism of the β-carbonic anhydrase degrading carbonyl sulphide (COSase): a theoretical study

被引：14

作者：

Piazzetta, P. ^{[1
]}

Marino, T. ^{[1
]}

Russo, N. ^{[1
]}

机构：

[1] Univ Calabria, Dipartimento Chim & Tecnol Chim, I-87036 Arcavacata Di Rende, CS, Italy

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2015年 / 17卷 / 22期

关键词：

THIOBACILLUS-THIOPARUS; CATALYTIC MECHANISM; ENZYME; THERMOCHEMISTRY; THIOCYANATE; HYDROLASE; ENERGIES; AEROSOLS; DIOXIDE; QM;

D O I：

10.1039/c4cp05975a

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：

In order to give insights into the working mechanism of the novel characterized enzyme carbonyl sulphide hydrolase (COSase), which efficiently converts COS into H2S and CO2, we have performed a detailed theoretical investigation using the framework of density functional theory (using B3LYP and M06 exchange-correlation functionals) by the cluster model approach. In the final part of the reaction the metal ion is unable to form a pentacoordinated species. The B3LYP-D3 and M06 potential energy surfaces have a very similar shape. The elucidation of the catalytic reduction of COS is important in view of its role in environmental chemistry.

引用

页码：14843 / 14848

页数：6

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