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基于分子对接与分子动力学模拟技术，构建了蛋白-底物复合物(丙酮酸脱氢酶复合体-丙酮酸分子)的3D结构模型，研究了温度和乙酸浓度对复合物结构稳定性与能量稳定性的影响。结果表明，在300 K、乙酸浓度为20%的最佳条件下，复合物结构紧凑且稳定，蛋白与底物结合紧密，活性区域波动小，此时复合物的均方根偏差(RMSD)平均值约为0.4 nm,回转半径(Rg)平均值约为5.22 nm,均方根波动(RMSF)最小值约为0.1 nm,且能量更加稳定。揭示了丙酮酸脱氢酶催化丙酮酸产氢机制，为优化产氢过程和提高氢气产量提供了理论依据。
Abstract：Based on molecular docking and molecular dynamics simulation techniques, we constructed a 3D structural model of the protein-substrate complex(pyruvate dehydrogenase complex-pyruvate molecule).Moreover, we investigated the effects of temperature and acetic acid concentration on the structural and energy stability of the complex.The results show that, under the optimal conditions of 300 K and 20% acetic acid solution, the complex structure is compact and stable, the protein and substrate are tightly bound, and the fluctuations in the active region are small.At this time, the average root mean square deviation(RMSD) of the complex is approximately 0.4 nm, the average radius of gyration(Rg) is approximately 5.22 nm, the minimum root mean square fluctuation(RMSF) is approximately 0.1 nm, and the energy is more stable.The study reveals the mechanism for hydrogen production from pyruvate catalyzed by pyruvate dehydrogenase and provides a theoretical basis for optimizing the hydrogen production process and increasing hydrogen production.
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基本信息:
中图分类号:TQ116.2;TQ920.6
引用信息:
[1]魏哲,王洪利,刘良旭,等.温度与pH值影响丙酮酸脱羧产氢的动力学模拟[J].化学与生物工程,2026,43(01):33-38.
基金信息:
国家自然科学基金项目(51774143); 唐山市科技创新团队培养计划项目(21130207D)
2026-01-12
2026-01-12