分子模拟研究pH和序列对肽聚集的影响
Influence of pH and sequence in peptide aggregation via molecular simulation
摘要：
我们采用了最近开发的粗粒度模型的肽和蛋白质的pH值的影响是自动包括在内。我们使用三种不同的pH环境探索pH对淀粉样蛋白生成肽KTVIIE和两个相关序列聚集过程的影响。使用大型系统（每盒24条肽链）的模拟使我们能够正确地解释现实肽聚集体的形成。我们评估的热力学和动力学的影响序列和pH值的变化后肽聚集，我们讨论了如何一个最小的粗粒度模型可以解释这些细节。
英文摘要：
We employ a recently developed coarse-grained model for peptides and proteins where the effect of pH is automatically included. We explore the effect of pH in the aggregation process of the amyloidogenic peptide KTVIIE and two related sequences, using three different pH environments. Simulations using large systems (24 peptides chains per box) allow us to correctly account for the formation of realistic peptide aggregates. We evaluate the thermodynamic and kinetic implications of changes in sequence and pH upon peptide aggregation, and we discuss how a minimalistic coarse-grained model can account for these details.
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