纳米粒子催化肽聚集的缩合有序机制
A Condensation-Ordering Mechanism in Nanoparticle-Catalyzed Peptide Aggregation
摘要：
引入活细胞中的纳米颗粒能够强烈促进肽和蛋白质的聚集。我们在这里使用分子动力学模拟来详细描述纳米颗粒表面催化肽自组装成纤维状结构的过程。在毫秒时间尺度上模拟数百个肽的系统使我们能够表明，聚集机制涉及第一阶段，其中小的结构无序的低聚物组装到纳米颗粒上，第二阶段，随着它们的尺寸增加，它们演变成高度有序的β-折叠。
英文摘要：
Nanoparticles introduced in living cells are capable of strongly promoting the aggregation of peptides and proteins. We use here molecular dynamics simulations to characterise in detail the process by which nanoparticle surfaces catalyse the self- assembly of peptides into fibrillar structures. The simulation of a system of hundreds of peptides over the millisecond timescale enables us to show that the mechanism of aggregation involves a first phase in which small structurally disordered oligomers assemble onto the nanoparticle and a second phase in which they evolve into highly ordered beta-sheets as their size increases.
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