Thermodynamic integration network study of electron transfer: from proteins to aggregates.
Thermodynamic integration network study of electron transfer: from proteins to aggregates.
复制标题
电子转移的热力学积分网络研究：从蛋白质到聚集体。
DOI：
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发表时间：
2017
期刊：
影响因子：
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通讯作者：
Thorsten Koslowski
中科院分区：
文献类型：
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作者：
Sehee Na;A. Bauss;Michael Langenmaier;Thorsten Koslowski
我们描述了通过NrfHA亚硝酸还原酶异二聚体的电子转移使用的分子动力学模拟的基础上的热力学集成方案。从模拟数据中，我们估计了电子转移的两个特征能量，热力学驱动力ΔG和重组能λ。采用热力学网络分析，可以显著提高ΔG值的统计精度。虽然反应自由能和活化势垒几乎不受蛋白质聚集的影响，但完整的反应机制只出现在二聚体的模拟中，而不是集中在单个蛋白质链上：它涉及电子存储和导电性的等能量transprotein元素。
We describe electron transfer through the NrfHA nitrite reductase heterodimer using a thermodynamic integration scheme based upon molecular dynamics simulations. From the simulation data, we estimate two of the characteristic energies of electron transfer, the thermodynamic driving forces, ΔG, and the reorganization energies, λ. Using a thermodynamic network analysis, the statistical accuracy of the ΔG values can be enhanced significantly. Although the reaction free energies and activation barriers are hardly affected by protein aggregation, the complete reaction mechanism only emerges from the simulations of the dimer rather than focussing on the individual protein chains: it involves an equienergetic transprotein element of electron storage and conductivity.
影响因子：
19.6
作者：
通讯作者：
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