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空气污染是一种常见的现象.空气污染物是诱发各类疾病的重要因素之一.以二氧化硫分子为代表,研究了它与Aβ17~42原纤维之间的相互作用.伞形抽样模拟表明,二氧化硫分子的引入减少了纤维的解离自由能.分析各氨基酸残基结合二氧化硫的频数得知,二氧化硫分子更容易动态地结合到疏水性氨基酸残基的骨架上,同时也容易结合到带电的氨基酸残基上进而削弱盐桥相互作用,但是对这些相互作用的削弱是非常微小的,不足以破坏原纤维的结构.通过非线性主方程分析,我们发现二氧化硫分子加速了Aβ17~42二次成核过程,同时缩短了迟滞时间而加速纤维的聚集过程.通过这些计算,我们定量地揭示了空气污染物与蛋白质相互作用的特征,期望我们的结果为当今社会评估污染物的健康效应提供宝贵的参考信息.
Air pollution is a common phenomenon.Air pollutants are one of the important factors inducing various diseases.Under the sulfur dioxide molecule as an example, the interaction between it and Aβ17 ~ 42 fibrils was studied.Umbrella sampling simulation showed that, The incorporation of sulfur dioxide reduces the fiber’s free energy of dissociation.Analysis of the frequency of each amino acid residue combined with sulfur dioxide shows that sulfur dioxide molecules are more easily and dynamically bound to the backbone of hydrophobic amino acid residues and also easily bind to charged amino acids Residues and then weaken the salt bridge interaction, but the weakening of these interactions is very small, not enough to destroy the structure of fibrils.Analysis by nonlinear main equation, we found that sulfur dioxide molecules accelerated Aβ17 ~ 42 secondary nucleation Process, and shorten the lag time to speed up the process of fiber aggregation through these calculations, we quantitatively revealed the characteristics of air pollutants and protein interactions, expectation of our results for the community to assess the health effects of pollutants provide a valuable reference information.