[计算机实验中肽结构对含Fe4S4簇蛋白氧化还原反应能量学的影响评估]

[Evaluation of effect of the peptide structure on energetics of reduction-oxidation reactions of proteins containing Fe4S4 clusters in computer experiments].

作者信息

Ivaĭkina A G, Balabaev N K, Shaĭtan K V

机构信息

Institute of Mathematical Problems of Biology, Russian Academy of Sciences, Pushchino, Moscow Region, 142290 Russia.

出版信息

Biofizika. 2001 Jul-Aug;46(4):589-94.

Abstract

The methods of molecular dynamics were used to study the influence of peptide matrix and conformational relaxation on the thermal effects of redox reactions of two proteins containing Fe4S4 clusters with sharply differing redox potential values. It was shown that the depth of immersion of the Fe4S4 cluster in the protein globule affects the parameters of chemical equilibrium. It was found that the peptide matrix makes a determining contribution to the compensation of the Coulomb repulsion energy in Fe4S4 clusters.

摘要

采用分子动力学方法研究了肽基质和构象弛豫对两种含有Fe4S4簇且氧化还原电位值差异显著的蛋白质氧化还原反应热效应的影响。结果表明，Fe4S4簇在蛋白质球状体中的浸入深度会影响化学平衡参数。研究发现，肽基质对Fe4S4簇中库仑排斥能的补偿起决定性作用。

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