The possible effect of plastic nanoparticles of waste origin on biological systems is still unclear and could pose a severe threat. Model studies at the molecular level are urgently needed in order to help reveal the interplay between these particles and biological systems, and thereby to indicate the direction of further research. In the present study, simulated annealing molecular dynamics is adjusted and applied to generate an array of conformations for a sample peptide oligoalanine possibly binding to polyethylene and nylon 6,6 nanoplastics. The resulting structures, with a diameter of up to 5 nm, were investigated with the aid of static quantum chemical calculations. The obtained data unequivocally show that both plastic nanoparticles influence the relative stability of α‐helix, β‐hairpin, and other conformations strongly. Polyethylene nanoparticle increases the stability of the helical foldamer. Nylon 6,6 nanoplastic offers strong plastic‐peptide interactions on its surface, making the unfolding of the peptide thermodynamically highly favorable. These results further underscore that nanoplastics can do significant molecular‐level damage to living organisms via facilitating the misfolding and denaturation of proteins. Furthermore, it is apparent that plastics can have very different effects on living matter depending upon their composition, and hence experiments with any single kind of plastics (eg, polystyrene) should not be considered generally valid for all nanoplastics.

中文翻译：

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在纳米塑料存在下蛋白质错误折叠的证据

废物来源的塑料纳米颗粒对生物系统的可能影响仍不清楚，可能构成严重威胁。迫切需要在分子水平上进行模型研究，以帮助揭示这些颗粒与生物系统之间的相互作用，从而指明进一步研究的方向。在本研究中，模拟退火分子动力学被调整并应用于生成可能与聚乙烯和尼龙6,6纳米塑料结合的样品肽寡丙氨酸构象阵列。借助静态量子化学计算研究了所得的直径最大为5 nm的结构。所获得的数据明确表明，两种塑料纳米颗粒均会影响α螺旋，β的相对稳定性。-发夹和其他构象。聚乙烯纳米颗粒增加了螺旋折叠剂的稳定性。尼龙6,6纳米塑料在其表面上提供强大的塑料-肽相互作用，从而使肽的展开在热力学上非常有利。这些结果进一步表明，纳米塑料可通过促进蛋白质的错误折叠和变性对活生物体造成重大的分子水平损害。此外，很明显，根据其成分，塑料对生物的影响可能大不相同，因此，任何单一种类的塑料（例如聚苯乙烯）进行的实验都不应被认为通常对所有纳米塑料都有效。