Auer Stefan, Trovato Antonio, Vendruscolo Michele
Centre for Self Organising Molecular Systems, University of Leeds, Leeds, UK.
PLoS Comput Biol. 2009 Aug;5(8):e1000458. doi: 10.1371/journal.pcbi.1000458. Epub 2009 Aug 14.
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 as their size increases.
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。我们在此使用分子动力学模拟来详细表征纳米颗粒表面催化肽自组装成纤维状结构的过程。在毫秒时间尺度上对数百个肽的系统进行模拟，使我们能够表明聚集机制包括两个阶段：第一阶段是结构无序的小寡聚物组装到纳米颗粒上，第二阶段是随着它们尺寸的增加，这些寡聚物演变成高度有序的结构。
