SIMULATION OF THE BIMOLECULAR REACTION BETWEEN SUPEROXIDE AND SUPEROXIDE-DISMUTASE - SYNTHESIS OF THE ENCOUNTER AND REACTION STEPS

被引：38

作者：

LUTY, BA ^{[1
]}

ELAMRANI, S ^{[1
]}

MCCAMMON, JA ^{[1
]}

机构：

[1] UNIV HOUSTON, DEPT CHEM, HOUSTON, TX 77204 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1993年 / 115卷 / 25期

关键词：

D O I：

10.1021/ja00078a027

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Brownian dynamics simulations of the diffusional encounter of reactants can be combined with more detailed molecular dynamics simulations of subsequent events by use of Markov chain models. These methods are used here to show that fluctuations in the encounter complex of the enzyme superoxide dismutase and its substrate reduce the overall bimolecular reaction rate by 50% compared to simulations based on a rigid enzyme. The possible utility of these methods for other systems is also discussed.

引用

页码：11874 / 11877

页数：4

共 27 条

[1] SIMULATION OF THE DIFFUSION-CONTROLLED REACTION BETWEEN SUPEROXIDE AND SUPEROXIDE-DISMUTASE .2. DETAILED MODELS [J].